Gaussian 09 GINC-KIMIK2030 CBGUSER 000103882 EM64L-G09RevD.01 29-Jul-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,15,16,14,13,11,9,7,5,3,4,6,8,10,12,17,1,2/CRV:18.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s16;s15;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30301.inp" -scrdir="/scratch/" chk=000103882.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 000103882 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 17 56 17 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 15 17 39 14 40 41 16 42 43 19 44 45 18 46 47 20 48 49 50 51 52 53 54 55 1.3583 0.981 1.224 1.533 1.5312 1.0969 1.0969 1.531 1.0968 1.0971 1.533 1.0968 1.0969 1.534 1.0969 1.0969 1.5307 1.097 1.0969 1.5347 1.0968 1.0962 1.5326 1.0967 1.0969 1.5448 1.0977 1.0978 1.5319 1.0975 1.0975 1.5345 1.5236 1.0989 1.531 1.097 1.0971 1.531 1.0966 1.0964 1.5235 1.0967 1.0968 1.5302 1.0971 1.0973 1.5208 1.0964 1.0966 1.0942 1.0946 1.0946 1.0946 1.0946 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 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 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 15 15 17 11 11 11 14 14 40 13 13 13 16 16 42 12 12 12 19 19 44 14 14 14 18 18 46 1 1 2 16 16 16 20 20 48 15 15 15 50 50 51 18 18 18 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 56 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 17 39 17 39 39 14 40 41 40 41 41 16 42 43 42 43 43 19 44 45 44 45 45 18 46 47 46 47 47 2 12 12 20 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 111.8661 113.2876 109.1464 109.0759 109.1823 109.1374 106.8068 113.3732 109.231 108.9795 109.0999 109.1704 106.7756 113.2747 109.3299 108.9871 109.1157 109.1278 106.8014 113.2999 109.0221 109.2545 109.2721 108.9744 106.8135 113.3705 108.9286 109.248 109.0077 109.3013 106.7725 113.0962 109.0624 109.0095 108.986 109.6049 106.892 113.2762 109.4319 109.092 109.211 108.8259 106.7977 115.6556 108.2122 108.6571 108.3301 109.1958 106.3992 115.7591 108.4657 108.7465 108.7816 108.3726 106.3144 113.1659 110.493 107.2047 110.8351 107.2981 107.5695 113.4697 108.8888 108.8371 109.4316 109.2356 106.7586 111.1142 109.5355 109.6751 109.6242 109.5884 107.2205 112.8958 109.3464 110.0435 108.6066 108.8366 106.9259 113.339 109.3104 109.2076 109.0959 108.9282 106.748 122.4932 112.6249 124.8748 113.5338 109.3044 109.3218 108.8769 108.7527 106.8333 111.6372 110.9893 110.0057 108.4313 107.6622 107.9824 110.8847 110.8688 110.3504 108.2822 108.1749 108.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 17 17 17 39 39 39 10 10 15 15 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 15 17 39 15 17 39 15 17 39 14 40 41 14 40 41 14 40 41 19 44 45 19 44 45 19 44 45 1 2 1 2 1 2 16 42 43 16 42 43 16 42 43 18 46 47 18 46 47 18 46 47 50 51 52 50 51 52 50 51 52 20 48 49 20 48 49 20 48 49 53 54 55 53 54 55 53 54 55 -0.3387 -179.4145 179.0364 57.1458 -59.1646 -59.0866 179.0228 62.7124 57.2678 -64.6228 179.0668 -179.9206 58.1638 -58.2368 58.2225 -63.6931 179.9063 -58.1865 179.8979 63.4973 177.5971 -60.4924 55.9002 -60.4391 61.4713 177.864 55.9048 177.8152 -65.7921 176.9563 55.4039 -60.8837 -61.0084 177.4392 61.1516 55.3514 -66.201 177.5114 178.0941 56.6567 -59.7158 56.3234 -65.114 178.5135 -60.0523 178.5103 62.1378 -177.4483 60.4384 -56.0741 -55.9402 -178.0535 65.434 60.4213 -61.692 -178.2045 -176.4349 -54.7453 60.3924 -54.9545 66.7352 -178.1272 61.7085 -176.6018 -61.4642 176.351 -61.0997 54.1193 -61.4125 61.1368 176.3557 54.8274 177.3766 -67.4044 171.3558 -63.689 53.2524 49.7293 174.6845 -68.3741 -65.7556 59.1996 176.141 177.6881 -60.1788 55.8437 55.3061 177.4392 -66.5383 -59.8818 62.2513 178.2738 -175.2362 -54.2143 62.9501 59.9938 -178.9842 -61.8198 -57.1872 63.8348 -179.0008 113.7291 -65.3207 -120.0008 60.9494 -2.9864 177.9638 179.6387 -59.0945 58.3236 57.8077 179.0745 -63.5075 -58.7392 62.5276 179.9456 178.5776 -59.5026 56.9472 57.3628 179.2826 -64.2676 -60.0565 61.8633 178.3131 -64.1747 56.9226 176.367 174.3837 -64.5189 54.9255 58.3166 179.414 -61.1416 -178.9136 59.3197 -57.2938 59.0469 -62.7198 -179.3333 -57.1269 -178.8937 64.4928 60.2003 -60.1174 -179.9582 -177.7952 61.8872 -57.9537 -61.7364 177.9459 58.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 336 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 56 56 56 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= 18528 NPrTT= 90628 LenC2= 11999 LenP2D= 36720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.01D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00236 0.00297 0.00313 0.00318 0.00327 0.00330 0.00333 0.00337 0.00353 0.00356 0.00357 0.00358 0.00362 0.00366 0.00444 0.00491 0.02218 0.03314 0.03431 0.03433 0.03435 0.03437 0.03438 0.03438 0.03443 0.03445 0.03446 0.03451 0.03453 0.03478 0.03536 0.04070 0.04097 0.04586 0.04705 0.04770 0.04785 0.04791 0.04795 0.04795 0.04796 0.04799 0.04800 0.04800 0.04806 0.04814 0.04846 0.04900 0.05507 0.05535 0.05579 0.05607 0.05614 0.08344 0.08369 0.08425 0.08449 0.08453 0.08454 0.08457 0.08459 0.08461 0.08465 0.08468 0.08471 0.08488 0.08495 0.12208 0.12272 0.12275 0.12292 0.12293 0.12297 0.12297 0.12298 0.12298 0.12299 0.12301 0.12307 0.12345 0.12407 0.14694 0.15961 0.15987 0.16000 0.16005 0.16021 0.16267 0.16656 0.17503 0.20608 0.21389 0.21602 0.21905 0.21909 0.21909 0.21910 0.21910 0.21912 0.21925 0.21931 0.21943 0.22062 0.23325 0.23495 0.25924 0.27315 0.28352 0.29024 0.29086 0.29143 0.29180 0.29202 0.29253 0.29321 0.29333 0.29347 0.29361 0.29447 0.29652 0.30170 0.31000 0.33133 0.33768 0.33904 0.33940 0.33959 0.33968 0.33988 0.34000 0.34008 0.34011 0.34017 0.34018 0.34021 0.34023 0.34024 0.34025 0.34026 0.34029 0.34029 0.34034 0.34036 0.34044 0.34050 0.34058 0.34071 0.34074 0.34083 0.34121 0.34173 0.34280 0.34285 0.34290 0.34308 0.34335 0.34558 0.35651 0.45776 0.51049 0.88372 RFO step: Lambda=-2.67993812D-08. 1 2 0.00076286 0.00000047 0.00000030 0.00000001 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 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 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 2.65612 1.88415 2.36616 2.91998 2.92046 2.09792 2.09835 2.92025 2.09813 2.09789 2.92023 2.09810 2.09826 2.91965 2.09848 2.09748 2.92047 2.09831 2.09805 2.91919 2.09716 2.09633 2.92025 2.09815 2.09828 2.94006 2.09506 2.09402 2.92048 2.09815 2.09829 2.94118 2.87476 2.08983 2.92054 2.09826 2.09816 2.92054 2.09825 2.09831 2.91656 2.09295 2.09218 2.92138 2.09831 2.09826 2.91807 2.09628 2.09629 2.08909 2.08994 2.08826 2.09111 2.09109 2.08950 1.90187 1.97812 1.90675 1.90751 1.90812 1.90546 1.85375 1.97852 1.90718 1.90670 1.90662 1.90682 1.85386 1.97910 1.90774 1.90572 1.90701 1.90646 1.85362 1.97570 1.90617 1.90819 1.90940 1.90573 1.85474 1.97887 1.90671 1.90700 1.90553 1.90798 1.85358 1.96786 1.91041 1.90160 1.91108 1.91404 1.85544 1.97901 1.90806 1.90550 1.90704 1.90646 1.85357 1.99180 1.90821 1.91531 1.88179 1.89474 1.86777 1.97916 1.90701 1.90648 1.90755 1.90594 1.85350 1.94104 1.91071 1.91130 1.91072 1.90894 1.88010 1.97888 1.90592 1.90793 1.90655 1.90685 1.85354 1.97935 1.90684 1.90647 1.90705 1.90634 1.85359 1.98760 1.87767 1.89319 1.91412 1.91854 1.86861 1.97856 1.90763 1.90867 1.90561 1.90569 1.85351 2.11852 1.95998 2.20468 1.97265 1.90453 1.90473 1.91204 1.91201 1.85410 1.94418 1.94216 1.93355 1.88100 1.87648 1.88374 1.93669 1.93663 1.94750 1.87746 1.88136 1.88139 0.00127 3.14087 3.11183 0.98087 -1.04049 -1.03905 3.11317 1.09181 0.98240 -1.14856 3.11326 3.12402 0.99176 -1.02909 0.99248 -1.13978 3.12256 -1.02859 3.12233 1.10149 3.12172 -1.02959 0.99310 -1.03019 1.10168 3.12437 0.99093 3.12280 -1.13769 3.10565 0.97621 -1.04472 -1.04487 3.10888 1.08794 0.97598 -1.15346 3.10880 3.12455 0.99281 -1.02939 0.99448 -1.13725 3.12372 -1.02863 3.12281 1.10061 3.12743 0.99495 -1.02589 -1.02566 3.12505 1.10421 0.99516 -1.13732 3.12503 -3.12195 -1.01316 1.03041 -0.99059 1.11820 -3.12141 1.03902 -3.13537 -1.09180 3.11194 -1.03879 0.98193 -1.03821 1.09426 3.11497 0.98260 3.11507 -1.14740 3.05633 -1.11316 0.94447 0.93290 3.04660 -1.17895 -1.08478 1.02891 3.08655 3.13223 -1.02078 1.00019 1.00006 3.13025 -1.13197 -1.02066 1.10953 3.13049 -3.08125 -0.95600 1.05971 1.08824 -3.06969 -1.05398 -0.96801 1.15724 -3.11023 2.07708 -1.06662 -2.07415 1.06533 0.00005 3.13953 3.12407 -1.02729 0.99343 0.99424 3.12606 -1.13640 -1.02648 1.10535 3.12607 3.13645 -1.01673 1.00557 1.00474 3.13475 -1.12614 -1.01603 1.11398 3.13628 -1.09820 1.00127 3.09703 3.08003 -1.10369 0.99208 1.03008 3.12954 -1.05787 3.13512 1.00313 -1.01596 1.00398 -1.12801 3.13609 -1.01553 3.13566 1.11657 1.04117 -1.04512 3.13962 -3.11424 1.08266 -1.01579 -1.08686 3.11004 1.01160 -0.00009 0.00000 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00018 -0.00036 -0.00033 -0.00017 -0.00035 -0.00032 -0.00024 -0.00041 -0.00038 -0.00025 -0.00026 -0.00024 -0.00022 -0.00023 -0.00021 -0.00025 -0.00026 -0.00024 -0.00025 -0.00021 -0.00028 -0.00016 -0.00013 -0.00020 -0.00001 0.00002 -0.00005 0.00148 0.00143 0.00139 0.00134 0.00130 0.00125 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00008 0.00008 0.00009 0.00007 0.00009 0.00010 0.00007 0.00010 0.00011 0.00009 -0.00050 -0.00050 -0.00050 -0.00051 -0.00051 -0.00052 -0.00050 -0.00050 -0.00050 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 0.00006 0.00007 0.00006 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 0.00008 0.00011 0.00010 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00008 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00018 -0.00017 -0.00020 -0.00014 -0.00013 -0.00017 0.00017 0.00015 0.00015 0.00016 0.00015 0.00014 0.00013 0.00012 0.00011 -0.00014 -0.00006 -0.00002 -0.00015 -0.00008 -0.00003 -0.00014 -0.00006 -0.00001 0.00003 0.00004 0.00005 0.00005 0.00006 0.00007 0.00003 0.00005 0.00006 0.00001 -0.00013 -0.00003 -0.00002 -0.00016 -0.00006 -0.00009 -0.00024 -0.00013 -0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00006 -0.00006 -0.00008 -0.00009 -0.00032 -0.00028 -0.00035 -0.00031 -0.00027 -0.00034 -0.00017 -0.00013 -0.00020 0.00194 0.00184 0.00189 0.00179 0.00173 0.00164 -0.00021 -0.00018 -0.00022 -0.00020 -0.00017 -0.00022 -0.00018 -0.00015 -0.00020 0.00019 0.00019 0.00018 0.00016 0.00016 0.00015 0.00020 0.00020 0.00019 -0.00060 -0.00063 -0.00063 -0.00062 -0.00065 -0.00065 -0.00062 -0.00066 -0.00066 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00016 0.00019 0.00018 0.00016 0.00019 0.00017 0.00016 0.00019 0.00018 2.65583 1.88415 2.36629 2.91996 2.92045 2.09792 2.09835 2.92023 2.09813 2.09788 2.92020 2.09810 2.09825 2.91963 2.09848 2.09748 2.92047 2.09830 2.09805 2.91920 2.09716 2.09633 2.92026 2.09814 2.09828 2.93996 2.09505 2.09400 2.92046 2.09814 2.09828 2.94128 2.87480 2.08983 2.92053 2.09825 2.09815 2.92052 2.09825 2.09832 2.91651 2.09296 2.09219 2.92136 2.09830 2.09826 2.91805 2.09627 2.09628 2.08908 2.08993 2.08825 2.09111 2.09109 2.08949 1.90187 1.97816 1.90677 1.90748 1.90811 1.90545 1.85374 1.97849 1.90718 1.90672 1.90662 1.90685 1.85384 1.97907 1.90777 1.90570 1.90703 1.90647 1.85360 1.97575 1.90615 1.90820 1.90938 1.90572 1.85472 1.97891 1.90668 1.90701 1.90551 1.90798 1.85356 1.96786 1.91040 1.90161 1.91107 1.91401 1.85547 1.97902 1.90807 1.90551 1.90704 1.90644 1.85357 1.99176 1.90820 1.91529 1.88188 1.89467 1.86782 1.97914 1.90701 1.90646 1.90757 1.90594 1.85352 1.94103 1.91078 1.91145 1.91057 1.90889 1.88008 1.97889 1.90591 1.90793 1.90653 1.90686 1.85353 1.97938 1.90684 1.90646 1.90705 1.90633 1.85355 1.98771 1.87763 1.89310 1.91412 1.91856 1.86860 1.97856 1.90763 1.90868 1.90561 1.90570 1.85350 2.11852 1.96013 2.20454 1.97263 1.90453 1.90474 1.91205 1.91202 1.85409 1.94420 1.94215 1.93351 1.88097 1.87652 1.88377 1.93667 1.93660 1.94752 1.87746 1.88138 1.88140 0.00111 3.14061 3.11154 0.98060 -1.04075 -1.03932 3.11293 1.09157 0.98211 -1.14883 3.11300 3.12424 0.99196 -1.02887 0.99266 -1.13962 3.12273 -1.02838 3.12252 1.10169 3.12188 -1.02944 0.99322 -1.03006 1.10181 3.12447 0.99106 3.12293 -1.13759 3.10594 0.97651 -1.04440 -1.04455 3.10920 1.08829 0.97630 -1.15313 3.10914 3.12437 0.99264 -1.02960 0.99431 -1.13742 3.12352 -1.02878 3.12268 1.10044 3.12760 0.99511 -1.02574 -1.02550 3.12519 1.10435 0.99529 -1.13720 3.12514 -3.12209 -1.01323 1.03040 -0.99075 1.11812 -3.12144 1.03889 -3.13543 -1.09181 3.11196 -1.03874 0.98198 -1.03816 1.09432 3.11505 0.98263 3.11511 -1.14734 3.05634 -1.11329 0.94444 0.93288 3.04644 -1.17901 -1.08488 1.02868 3.08642 3.13220 -1.02082 1.00013 1.00003 3.13020 -1.13203 -1.02072 1.10945 3.13040 -3.08157 -0.95628 1.05936 1.08793 -3.06996 -1.05432 -0.96818 1.15711 -3.11043 2.07902 -1.06478 -2.07227 1.06712 0.00178 3.14116 3.12386 -1.02747 0.99321 0.99403 3.12589 -1.13662 -1.02666 1.10519 3.12587 3.13664 -1.01654 1.00575 1.00490 3.13491 -1.12599 -1.01583 1.11418 3.13647 -1.09880 1.00064 3.09641 3.07941 -1.10434 0.99143 1.02945 3.12889 -1.05853 3.13516 1.00317 -1.01592 1.00403 -1.12796 3.13613 -1.01547 3.13572 1.11663 1.04132 -1.04493 3.13980 -3.11409 1.08284 -1.01561 -1.08670 3.11023 1.01177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000008 0.006393 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.469242e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 17 56 17 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 15 17 39 14 40 41 16 42 43 19 44 45 18 46 47 20 48 49 50 51 52 53 54 55 1.4056 0.997 1.2521 1.5452 1.5454 1.1102 1.1104 1.5453 1.1103 1.1102 1.5453 1.1103 1.1104 1.545 1.1105 1.1099 1.5454 1.1104 1.1102 1.5448 1.1098 1.1093 1.5453 1.1103 1.1104 1.5558 1.1087 1.1081 1.5455 1.1103 1.1104 1.5564 1.5213 1.1059 1.5455 1.1103 1.1103 1.5455 1.1103 1.1104 1.5434 1.1075 1.1071 1.5459 1.1104 1.1104 1.5442 1.1093 1.1093 1.1055 1.106 1.1051 1.1066 1.1066 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 15 15 17 11 11 11 14 14 40 13 13 13 16 16 42 12 12 12 19 19 44 14 14 14 18 18 46 1 1 2 16 16 16 20 20 48 15 15 15 50 50 51 18 18 18 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 56 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 15 17 39 17 39 39 14 40 41 40 41 41 16 42 43 42 43 43 19 44 45 44 45 45 18 46 47 46 47 47 2 12 12 20 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.9692 113.3381 109.2489 109.2924 109.3272 109.1746 106.2123 113.361 109.2734 109.2456 109.2415 109.2529 106.2181 113.3939 109.3054 109.1897 109.2635 109.2323 106.2046 113.1992 109.2157 109.3313 109.4006 109.1904 106.2687 113.3807 109.2462 109.2631 109.1786 109.3194 106.2022 112.75 109.4583 108.9539 109.4968 109.6664 106.3091 113.3892 109.3238 109.1772 109.2653 109.2324 106.2017 114.1219 109.3324 109.7392 107.8187 108.5604 107.0155 113.3973 109.2636 109.2331 109.2946 109.2024 106.1978 111.2134 109.4759 109.5097 109.4763 109.374 107.7217 113.3813 109.201 109.3162 109.237 109.2542 106.2002 113.4081 109.2539 109.2328 109.266 109.225 106.2027 113.8813 107.5827 108.4718 109.6712 109.9244 107.0633 113.3633 109.299 109.3586 109.1834 109.1881 106.1984 121.3823 112.2985 126.3191 113.0245 109.1213 109.1332 109.5518 109.5502 106.2319 111.393 111.2778 110.7844 107.7733 107.5146 107.9302 110.9642 110.9607 111.5835 107.5704 107.7942 107.7957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 17 17 17 39 39 39 10 10 15 15 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 16 16 16 48 48 48 49 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 15 17 39 15 17 39 15 17 39 14 40 41 14 40 41 14 40 41 19 44 45 19 44 45 19 44 45 1 2 1 2 1 2 16 42 43 16 42 43 16 42 43 18 46 47 18 46 47 18 46 47 50 51 52 50 51 52 50 51 52 20 48 49 20 48 49 20 48 49 53 54 55 53 54 55 53 54 0.0726 179.9584 178.2948 56.1996 -59.6158 -59.5334 178.3714 62.556 56.2874 -65.8077 178.3769 178.993 56.8236 -58.9623 56.8648 -65.3046 178.9095 -58.934 178.8966 63.1107 178.8616 -58.9912 56.9003 -59.0255 63.1217 179.0133 56.7761 178.9234 -65.1851 177.9407 55.9328 -59.8581 -59.8667 178.1255 62.3346 55.9197 -66.0882 178.1209 179.0237 56.8841 -58.9799 56.9797 -65.1598 178.9762 -58.9364 178.9241 63.0601 179.1884 57.0066 -58.7791 -58.7661 179.0521 63.2664 57.0184 -65.1634 179.0509 -178.8747 -58.05 59.0383 -56.7568 64.0679 -178.8438 59.5316 -179.6436 -62.5554 178.3007 -59.5181 56.2606 -59.4849 62.6962 178.4749 56.299 178.4801 -65.7412 175.1147 -63.7793 54.1144 53.4514 174.5574 -67.5489 -62.1535 58.9524 176.8462 179.4634 -58.4862 57.3068 57.2995 179.3499 -64.8571 -58.4793 63.5711 179.3641 -176.5427 -54.7747 60.7172 62.3516 -175.8804 -60.3885 -55.4628 66.3052 -178.2029 119.008 -61.113 -118.8402 61.0388 0.0026 179.8817 178.9959 -58.8595 56.9195 56.9656 179.1102 -65.1109 -58.813 63.3316 179.1106 179.7051 -58.2543 57.6149 57.5673 179.6079 -64.523 -58.2141 63.8265 179.6957 -62.9223 57.3683 177.447 176.4727 -63.2366 56.842 59.019 179.3096 -60.6117 179.6291 57.475 -58.2102 57.5241 -64.63 179.6848 -58.1858 179.6601 63.9749 59.6544 -59.881 179.887 -178.4329 62.0317 -58.2003 -62.2724 178.1922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,15,16,14,13,11,9,7,5,3,4,6,8,10,12,17,1,2/CRV:18.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s16;s15;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6507496 0.0417427 0.0413335 -9.89086 -9.88322 -9.88090 -9.87882 -9.87805 -9.87775 -9.87768 -9.87707 -9.87679 -9.87648 -9.87626 -9.87594 -9.87582 -9.87529 -9.87047 -1.03323 -0.94498 -0.75001 -0.73422 -0.72628 -0.71267 -0.69517 -0.67618 -0.65665 -0.63552 -0.61147 -0.58964 -0.56936 -0.54419 -0.52242 -0.51541 -0.51176 -0.51077 -0.50580 -0.50274 -0.45854 -0.43223 -0.42634 -0.42227 -0.41187 -0.40874 -0.39570 -0.38586 -0.38016 -0.37804 -0.37614 -0.36937 -0.36618 -0.35703 -0.35376 -0.35066 -0.33813 -0.33506 -0.32557 -0.32382 -0.31842 -0.30815 -0.30563 -0.29699 -0.29599 -0.29191 -0.29014 -0.28359 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.4077 0.3471 1.4354 1.5320 -134.4375 -121.8822 -133.2092 -1.2324 -11.3820 0.2561 -4.5945 7.9607 -3.3662 -1.2324 -11.3820 0.2561 -105.7151 -37.8434 0.0744 -73.5280 15.0564 68.1170 13.8755 6.1446 1.9072 18.0257 -33616.3794 -594.1929 -403.1770 146.9524 -620.4973 281.1305 9.2166 -6.9753 5.5456 -5257.7780 -5818.1149 -207.6796 -28.6113 -21.1696 -32.3968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,15,16,14,13,11,9,7,5,3,4,6,8,10,12,17,1,2/CRV:18.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s16;s15;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6051098 0.0412508 0.0408237 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= 239 240 240 243 243 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 18528 NPrTT= 90628 LenC2= 11946 LenP2D= 36482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 238 238 240 240 240 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.165421191084 -856.399913136085 -0.234491945000 -856.662849255720 -0.262936119635 -855.188007038790 1.474842216930 -856.631342968044 -1.443335929253 -856.807280598787 -0.175937630743 -856.807284271222 -0.000003672435 -856.807762388288 -0.000478117067 -856.807769685310 -0.000007297022 -856.807938140378 -0.000168455068 -856.807938215846 -0.000000075468 -856.807938288735 -0.000000072888 -856.807938361282 -0.000000072548 -856.807938376061 -0.000000014779 -856.807938376503 -0.000000000442 -856.807938376548 -0.000000000045 -856.807938377 16 8.532390635051e+02 -4.824964669516e+03 1.698676295370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679706. IVT= 243878 IEndB= 243878 NGot= 939524096 MDV= 250017463 LenX= 250017463 LenY= 249943038 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60388198e-01 1.36568879e-01 5.64728188e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002340403 -0.010287659 0.030336509 -0.008012857 -0.010207934 -0.043994503 -0.001137099 -0.002345873 0.001610984 0.000542563 0.001432757 -0.002036050 0.000894866 0.002185146 -0.001872084 -0.002181081 -0.002100718 0.000544727 -0.000702832 -0.001946371 0.001938945 -0.002267713 0.001132207 0.000887149 0.003630227 0.000759790 0.000812503 0.001128493 0.000541361 -0.005619215 -0.000384453 0.001858164 -0.002054994 0.006467629 -0.002222676 0.009067469 -0.006519503 0.000852417 -0.002147747 -0.000811817 -0.005142226 0.005087708 -0.001191357 0.000187818 -0.005564806 0.002845169 0.003143790 -0.003526668 0.008314104 0.030961035 0.016051346 -0.002318540 0.000817758 -0.000685259 -0.003554862 0.001355399 0.001110033 0.002928391 -0.000360340 0.000579677 -0.000259389 0.000963616 -0.008257037 0.000756893 0.008326557 0.001448469 0.000300630 -0.001082804 0.008352863 -0.000692666 -0.008147256 -0.001532165 -0.000804223 -0.008288884 -0.001346113 0.000349925 -0.000859615 0.008358424 0.000314706 0.008347955 0.001862629 0.000112665 0.001336760 -0.008221627 0.000518521 0.008375920 0.001195479 0.000019819 0.000668417 -0.008357731 0.000308152 -0.001937001 0.008376794 -0.000225586 -0.008072073 -0.001954456 -0.000418424 -0.008505007 -0.001183759 -0.000702902 -0.000918961 0.008676517 -0.001228928 0.006930330 0.002729964 -0.001701367 0.000666388 -0.007279539 0.000555649 0.000538310 -0.008609889 -0.000588669 0.008514877 0.000895587 0.000021183 -0.002796063 0.005873036 0.000629520 -0.000132493 0.008374415 0.000936242 -0.008403145 -0.000572678 0.000220522 -0.000011732 -0.008178254 -0.000041106 0.008322914 0.000527452 0.004652634 0.005559437 0.002072420 0.001386505 0.000647902 -0.007211605 -0.000353835 0.000166191 0.008203137 -0.000448885 -0.008160211 -0.000533796 -0.000828393 0.008368790 0.000080595 -0.001125758 0.000434750 -0.008251880 -0.002588956 -0.006372818 -0.002095355 -0.000346108 -0.001698753 0.007267631 -0.006172524 0.003610801 -0.000437283 0.001057497 -0.007535044 -0.000493216 0.001252885 -0.000079486 0.007579735 0.007467858 0.001576465 -0.001537455 -0.002343816 -0.010968878 -0.006347033 0.043994503 0.006602293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.817677954100 -856.817712144438 -0.000034190338 -856.817712241721 -0.000000097283 -856.817712315943 -0.000000074222 -856.817712350061 -0.000000034118 -856.817712357290 -0.000000007229 -856.817712357618 -0.000000000328 -856.817712357660 -0.000000000041 -856.817712358 8 8.521192460040e+02 -4.799885914668e+03 1.686856771096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679706. IVT= 243878 IEndB= 243878 NGot= 939524096 MDV= 250017463 LenX= 250017463 LenY= 249943038 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808965 -18.763475 -10.031876 -9.917504 -9.900259 -9.897005 -9.888704 -9.885985 -9.884109 -9.884071 -9.883956 -9.882884 -9.882228 -9.881810 -9.881569 -9.881430 -9.881358 -9.881299 -9.881222 -9.876109 -1.012907 -0.932164 -0.747795 -0.728449 -0.720237 -0.707098 -0.690126 -0.671033 -0.652212 -0.631385 -0.606577 -0.583669 -0.566497 -0.542862 -0.520636 -0.511776 -0.508675 -0.505727 -0.503002 -0.501475 -0.457790 -0.426874 -0.420677 -0.415131 -0.409361 -0.405309 -0.391338 -0.382161 -0.376870 -0.374633 -0.372420 -0.366600 -0.360227 -0.354091 -0.351871 -0.349070 -0.336921 -0.335185 -0.324238 -0.323243 -0.318004 -0.307611 -0.305289 -0.297888 -0.294362 -0.292948 -0.291349 -0.286393 -0.280887 -0.280047 -0.274777 -0.273625 -0.272950 -0.271589 -0.269642 -0.267550 -0.267091 -0.265535 -0.243955 -0.229491 -0.049411 0.038957 0.085696 0.087013 0.088048 0.088873 0.091781 0.094547 0.098150 0.105495 0.111395 0.119333 0.121684 0.123886 0.134091 0.139825 0.140303 0.141770 0.147910 0.148592 0.151165 0.157034 0.159610 0.160609 0.162206 0.164475 0.168359 0.173838 0.179263 0.181318 0.183136 0.184206 0.186792 0.190536 0.194152 0.195584 0.197486 0.199363 0.201510 0.202773 0.204837 0.211200 0.212761 0.213371 0.222632 0.229231 0.233295 0.236480 0.237115 0.240534 0.244238 0.249583 0.255197 0.264372 0.272591 0.275630 0.278600 0.281020 0.282370 0.292802 0.300323 0.307134 0.308369 0.310744 0.311869 0.312634 0.316999 0.322962 0.333269 0.335330 0.344469 0.356573 0.360459 0.363080 0.368939 0.376819 0.379880 0.383733 0.391277 0.395601 0.407488 0.410203 0.420991 0.434355 0.438048 0.444250 0.455957 0.466098 0.469212 0.475019 0.482292 0.491842 0.499450 0.500573 0.506647 0.512138 0.517920 0.520814 0.526589 0.531844 0.544733 0.551999 0.559956 0.566480 0.573121 0.587785 0.602076 0.614153 0.656930 0.684348 0.714008 0.747720 0.755746 0.811820 0.823413 0.832406 0.839383 0.853274 0.868177 0.886830 0.904962 0.918715 0.923357 0.945499 0.955535 0.964581 0.968494 0.975648 0.984766 0.994821 0.996961 0.999824 1.013142 1.016341 1.028048 1.029996 1.034372 1.042827 1.064357 1.070326 1.086255 1.093219 1.094071 1.102598 1.109372 1.118979 1.127188 1.143389 1.149323 1.163479 1.167289 1.174492 1.178590 1.180096 1.185223 1.189184 1.192633 1.202136 1.207650 1.228307 1.257160 1.268930 1.276849 1.322304 1.365230 1.371010 1.423519 1.481826 1.540663 1.586313 1.647226 1.717919 22.405730 22.490914 22.527677 22.554747 22.570352 22.585654 22.603057 22.620482 22.636658 22.648072 22.656532 22.666954 22.676013 22.686047 22.694067 22.696176 22.698090 22.698778 41.463992 41.545179 29.116040 29.117053 15.957045 15.956987 15.958263 15.957553 15.957736 15.958036 15.957308 15.958934 15.958087 15.958117 15.958141 15.958192 15.958237 15.958709 15.957951 15.958206 15.957504 15.957735 2.509137 2.857371 1.380771 1.314318 1.325601 1.338135 1.351288 1.370374 1.419339 1.470802 1.508876 1.542003 1.468085 1.467430 1.448319 1.168354 1.179129 1.541003 1.249448 1.342294 1.195132 0.831138 0.926812 1.089292 1.988012 1.167544 0.909860 1.145108 1.032231 1.128626 1.077274 1.187230 1.328924 1.154108 1.225369 1.258214 1.317358 1.383869 1.327983 1.288374 1.207716 1.157441 1.195266 1.275159 1.345904 1.180710 1.178060 1.219882 1.140513 1.167201 1.179356 1.212006 2.097587 1.188785 1.032913 1.023936 1.005977 1.577025 1.586483 2.397332 2.320683 1.537775 0.996962 1.062836 1.019811 0.916635 1.009742 0.950351 1.073319 1.021519 1.100765 1.052879 1.060038 1.632889 1.166531 1.341657 1.191244 1.359570 1.009482 0.808614 1.358295 1.028272 0.895515 1.400528 1.483476 1.077971 1.196634 1.155649 1.171960 1.026652 0.989398 1.179347 1.254095 1.297721 1.094710 1.119502 1.209185 1.173089 1.142495 1.300656 1.129855 1.210633 1.267500 1.309608 1.375515 1.372112 1.354701 1.439374 1.268704 1.537288 1.605910 1.699936 1.334985 1.422973 1.493590 1.492816 1.922258 1.372845 1.283515 1.746199 1.743294 1.482575 1.113906 1.069774 1.136695 1.059474 1.291304 1.484065 1.739455 1.563473 1.595606 1.636415 1.677674 1.865717 1.525665 1.674032 1.587329 1.780039 1.544112 1.611909 2.138784 1.984955 2.479686 1.869903 2.229818 2.031268 1.743228 2.247366 2.234291 2.185420 1.979776 2.275278 2.372778 2.529921 2.273585 2.342796 2.648678 2.371774 2.494148 2.083489 2.124815 1.528952 1.275764 1.350704 1.850028 1.558789 2.117410 2.374900 2.078887 2.624074 1.963987 2.150433 2.352578 2.994201 2.620817 2.789626 3.073939 2.961623 2.622732 2.999574 2.901556 2.884386 2.987695 3.064225 3.141869 2.967555 2.484144 3.109521 3.024464 3.009960 3.019234 2.620716 3.030310 3.019236 2.931475 3.054935 2.859778 2.658489 2.883848 2.515756 2.590984 2.602278 2.649010 2.619016 2.611366 2.680976 2.562880 2.616872 2.714811 2.542334 2.574955 2.577507 2.563601 2.568584 2.571638 2.563641 2.574538 2.596374 2.629778 2.624355 2.846846 2.727779 2.695391 2.686018 2.857775 2.767573 2.784601 2.818557 2.864508 2.883214 4.757043 5.210336 57.405895 57.416075 57.415439 57.415523 57.415785 57.415705 57.413357 57.409630 57.404261 57.395203 57.390983 57.385535 57.381260 57.379692 57.373577 57.370934 57.372696 57.374930 105.853405 105.841297 8.521192460040D+02 PT3298.900S 2017-07-29T06:08:15.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13231 0.85940 0.95381 0.86584 1.25591 1.01292 1.20507 0.50254 0.19953 0.41022 1.13247 0.85921 0.97411 0.83374 1.02554 1.29431 1.08170 0.36693 0.43598 0.21856 1.17427 0.81419 0.72492 0.60422 0.86643 0.89764 0.90870 0.04937 0.16752 0.19135 1.17427 0.81419 0.72479 0.60502 0.86616 0.89794 0.90899 0.04945 0.16817 0.19154 1.17427 0.81419 0.72490 0.60409 0.86651 0.89821 0.90794 0.04893 0.17062 0.18921 1.17426 0.81419 0.72451 0.60774 0.86496 0.89604 0.91247 0.04395 0.16214 0.19192 1.17427 0.81419 0.72512 0.60318 0.86627 0.89912 0.90721 0.04731 0.16913 0.18749 1.17425 0.81418 0.72377 0.61362 0.86344 0.89884 0.91376 0.04177 0.16290 0.18213 1.17427 0.81419 0.72494 0.60373 0.86635 0.89884 0.90800 0.04890 0.17315 0.18785 1.17427 0.81416 0.72368 0.63760 0.85049 0.89742 0.92261 0.04926 0.17959 0.20016 1.17427 0.81419 0.72480 0.60320 0.86670 0.89957 0.90579 0.04618 0.17334 0.18422 1.17427 0.81404 0.72730 0.57293 0.88162 0.84335 0.92441 0.00536 0.01668 0.11500 1.17427 0.81419 0.72508 0.60313 0.86671 0.90155 0.90444 0.04740 0.17523 0.18208 1.17427 0.81420 0.72572 0.60141 0.86729 0.90188 0.90443 0.04645 0.17304 0.17876 1.17425 0.81422 0.72481 0.61885 0.85804 0.88961 0.92912 0.05618 0.16775 0.19314 1.17427 0.81421 0.72641 0.59604 0.86716 0.90142 0.90288 0.03687 0.16719 0.17201 1.17462 0.81386 0.80929 0.24973 0.72111 0.89253 0.83896 0.18854 0.11001 0.08426 1.17426 0.81425 0.72601 0.58839 0.86352 0.90429 0.90659 0.04774 0.17080 0.17553 1.17420 0.81432 0.72526 0.68108 0.88757 0.92338 0.91675 0.15614 0.21969 0.20792 1.17422 0.81433 0.72675 0.66932 0.89371 0.91358 0.91537 0.16798 0.21099 0.21469 0.51938 0.27890 0.51945 0.28233 0.51947 0.28047 0.51921 0.27971 0.51947 0.27910 0.51943 0.28249 0.51931 0.28457 0.51897 0.27806 0.51934 0.28447 0.51944 0.27915 0.51870 0.28361 0.52015 0.26803 0.51950 0.27932 0.51931 0.28510 0.51779 0.27827 0.51583 0.25755 0.51947 0.28388 0.51945 0.28553 0.51636 0.26322 0.51937 0.28283 0.51930 0.28383 0.51905 0.28376 0.51918 0.28301 0.51830 0.27041 0.51589 0.25504 0.51906 0.28727 0.51897 0.28953 0.51967 0.28073 0.51960 0.28119 0.51633 0.25356 0.51503 0.27021 0.51511 0.26461 0.51566 0.27306 0.51569 0.27302 0.51605 0.26676 0.47941 0.14932 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.397551 -0.222577 -0.398605 -0.400523 -0.398860 -0.392176 -0.393287 -0.388667 -0.400208 -0.449247 -0.392263 -0.074966 -0.394082 -0.387457 -0.425967 -0.358452 0.117108 -0.371373 -0.706321 -0.700937 0.201725 0.198222 0.200061 0.201088 0.201427 0.198073 0.196125 0.202966 0.196196 0.201408 0.197694 0.211817 0.201172 0.195587 0.203940 0.226610 0.196649 0.195013 0.220418 0.197800 0.196870 0.197192 0.197809 0.211285 0.229076 0.193672 0.191500 0.199600 0.199206 0.230118 0.214760 0.220288 0.211283 0.211296 0.217193 0.371271 0.00000 -9.89700 -9.88870 -9.88599 -9.88411 -9.88407 -9.88396 -9.88288 -9.88223 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0.24053 0.24424 0.24958 0.25520 0.26437 0.27259 0.27563 0.27860 0.28102 0.28237 0.29280 0.30032 0.30713 0.30837 0.31074 0.31187 0.31263 0.31700 0.32296 0.33327 0.33533 0.34447 0.35657 0.36046 0.36308 0.36894 0.37682 0.37988 0.38373 0.39128 0.39560 0.40749 0.41020 0.42099 0.43435 0.43805 0.44425 0.45596 0.46610 0.46921 0.47502 0.48229 0.49184 0.49945 0.50057 0.50665 0.51214 0.51792 0.52081 0.52659 0.53184 0.54473 0.55200 0.55996 0.56648 0.57312 0.58778 0.60208 0.61415 0.65693 0.68435 0.71401 0.74772 0.75575 0.81182 0.82341 0.83241 0.83938 0.85327 0.86818 0.88683 0.90496 0.91872 0.92336 0.94550 0.95553 0.96458 0.96849 0.97565 0.98477 0.99482 0.99696 0.99982 1.01314 1.01634 1.02805 1.03000 1.03437 1.04283 1.06436 1.07033 1.08626 1.09322 1.09407 1.10260 1.10937 1.11898 1.12719 1.14339 1.14932 1.16348 1.16729 1.17449 1.17859 1.18010 1.18522 1.18918 1.19263 1.20214 1.20765 1.22831 1.25716 1.26893 1.27685 1.32230 1.36523 1.37101 1.42352 1.48183 1.54066 1.58631 1.64723 1.71792 22.40573 22.49091 22.52768 22.55475 22.57035 22.58565 22.60306 22.62048 22.63666 22.64807 22.65653 22.66695 22.67601 22.68605 22.69407 22.69618 22.69809 22.69878 41.46399 41.54518 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80896 -18.76348 -10.03188 -9.91750 -9.90026 -9.89700 -9.88870 -9.88599 -9.88411 -9.88407 -9.88396 -9.88288 -9.88223 -9.88181 -9.88157 -9.88143 -9.88136 -9.88130 -9.88122 -9.87611 -1.01291 -0.93216 -0.74780 -0.72845 -0.72024 -0.70710 -0.69013 -0.67103 -0.65221 -0.63139 -0.60658 -0.58367 -0.56650 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 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1.17427 0.81436 0.72499 0.68408 0.88517 0.90568 0.90743 0.17143 0.21289 0.21655 0.51392 0.29038 0.51392 0.29339 0.51394 0.29230 0.51382 0.28973 0.51393 0.29134 0.51394 0.29321 0.51380 0.29449 0.51363 0.28769 0.51393 0.29350 0.51395 0.29143 0.51341 0.29149 0.51476 0.27545 0.51394 0.29198 0.51392 0.29348 0.51343 0.28488 0.51107 0.26587 0.51391 0.29251 0.51389 0.29398 0.51255 0.25514 0.51380 0.29494 0.51383 0.29395 0.51368 0.29670 0.51369 0.29746 0.51394 0.28061 0.51149 0.26464 0.51355 0.29915 0.51357 0.29870 0.51421 0.29124 0.51420 0.29093 0.51161 0.25978 0.51041 0.27581 0.51063 0.27161 0.51095 0.27940 0.51097 0.27948 0.51143 0.27376 0.47402 0.15638 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415718 -0.239103 -0.387194 -0.389361 -0.386557 -0.384916 -0.386497 -0.379290 -0.385973 -0.432926 -0.384803 -0.100547 -0.382082 -0.372777 -0.398936 -0.353394 0.138452 -0.356703 -0.702381 -0.696833 0.195696 0.192685 0.193759 0.196444 0.194733 0.192852 0.191708 0.198684 0.192577 0.194616 0.195096 0.209783 0.194081 0.192603 0.201690 0.223058 0.193579 0.192129 0.232310 0.191258 0.192225 0.189613 0.188859 0.205450 0.223871 0.187294 0.187726 0.194542 0.194865 0.228612 0.213784 0.217757 0.209641 0.209559 0.214803 0.369597 0.00000 1.05590693e-01 2.26898662e-01 5.32933531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2684 0.5767 1.3546 1.4965 -132.8088 -122.8007 -133.6760 -2.9800 -9.9759 0.2413 -3.0470 6.9612 -3.9142 -2.9800 -9.9759 0.2413 -125.9693 -37.2282 -0.3692 -69.6696 23.2899 58.1781 12.7183 7.3564 0.3001 14.4494 -33847.4452 -614.0055 -403.8639 65.6058 -461.6013 288.6993 15.5007 5.9863 7.7460 -5383.1886 -5898.1349 -214.4800 -12.5718 -5.4689 -35.8865 0 -856.8177124 4.845E-9 1.726E-5 -2.2653548,5.175459,-2.9101043,-2.2155472,-7.4168307,0.1794008 C01 [X(C18H36O2)] 0.1055907 0.2268987 0.5329335 @ 0.000005521 0.000055855 -0.000062473 0.000000395 -0.000014887 -0.000085598 -0.000002020 -0.000004626 0.000004129 0.000001539 0.000005688 -0.000002767 0.000005195 0.000005821 -0.000005892 -0.000000373 -0.000006879 0.000004511 -0.000006281 -0.000007203 0.000004640 0.000001676 0.000002694 -0.000001735 -0.000004381 0.000000022 -0.000002120 0.000002161 0.000011154 -0.000005011 0.000006897 0.000004312 -0.000004519 0.000026224 -0.000003731 -0.000011450 0.000000474 0.000005359 -0.000004895 0.000003382 -0.000010951 0.000009703 -0.000030989 0.000003244 0.000006342 -0.000002667 0.000005757 -0.000004521 -0.000012817 -0.000040908 0.000173680 0.000001595 -0.000000429 0.000001101 0.000006292 0.000004246 -0.000003494 0.000000801 0.000002263 -0.000005459 0.000001300 -0.000000421 0.000001158 -0.000001393 -0.000000555 -0.000001507 -0.000000252 -0.000002147 -0.000001166 0.000000296 0.000002144 0.000001494 0.000001518 0.000000766 0.000003067 -0.000002057 -0.000000362 -0.000002023 0.000000950 -0.000000135 -0.000000817 -0.000000801 -0.000000178 0.000002575 0.000000139 -0.000001811 0.000000083 -0.000000058 0.000002523 0.000000023 -0.000000164 0.000000856 -0.000001436 -0.000001048 0.000001400 0.000001389 0.000000604 0.000002000 0.000000764 0.000001932 0.000000591 -0.000003429 0.000001312 -0.000004636 0.000002374 -0.000004257 -0.000004876 0.000006898 -0.000001421 0.000000353 0.000003699 -0.000000406 -0.000004936 -0.000000048 -0.000000943 -0.000001528 -0.000000898 0.000000602 -0.000001231 -0.000002502 -0.000001956 0.000001839 0.000000107 0.000000003 0.000001207 -0.000001731 -0.000000734 0.000001979 -0.000004481 -0.000000780 -0.000002072 -0.000000690 0.000005654 -0.000006837 0.000002148 0.000000724 -0.000001675 -0.000002556 0.000001346 0.000001523 0.000000206 -0.000000245 -0.000001978 -0.000003022 -0.000000428 -0.000000228 0.000000928 0.000000821 0.000002068 0.000001888 0.000001907 -0.000003078 -0.000001716 0.000003831 0.000001086 0.000003403 -0.000001455 0.000002707 -0.000002255 -0.000002525 0.000000213 -0.000002834 -0.000003257 -0.000000401 0.000000269 -0.000001386 -0.000000970 -0.000003532 248.19139999999987 AuxInfo=1/0/N:20,19,18,15,16,14,13,11,9,7,5,3,4,6,8,10,12,17,1,2/CRV:18.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s16;s15;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000103882 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,15,16,14,13,11,9,7,5,3,4,6,8,10,12,17,1,2/CRV:18.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s16;s15;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5721.inp" -scrdir="/scratch/" chk=000103882-Freq.chk nprocshared=4 mem=3GB #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 000103882 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000194 0.000025 0.058410 0.023128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.955169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0921908845 272 624 272 80 80 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 56 56 56 1.00e+00 60 F C18H36O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,15,16,14,13,11,9,7,5,3,4,6,8,10,12,17,1,2/CRV:18.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s12;s14;s1s2s12;s16;s15;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6051100 0.0412508 0.0408237 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= 18528 NPrTT= 90628 LenC2= 11946 LenP2D= 36482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 234 235 236 238 238 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.208593631989 -856.428186291493 -0.219592659504 -856.644160118179 -0.215973826686 -854.769592475832 1.874567642347 -856.584599897796 -1.815007421964 -856.816520485195 -0.231920587399 -856.816532763910 -0.000012278715 -856.817470474702 -0.000937710792 -856.817480660566 -0.000010185865 -856.817708075020 -0.000227414453 -856.817708341296 -0.000000266276 -856.817707653297 0.000000687999 -856.817708924295 -0.000001270998 -856.817708977414 -0.000000053119 -856.817708979038 -0.000000001624 -856.817708979072 -0.000000000034 -856.817708979078 -0.000000000006 -856.817708979 17 8.521192135631e+02 -4.799885892093e+03 1.686856778666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244342 IEndB= 244342 NGot= 402653184 MDV= 402499739 LenX= 402499739 LenY= 402425314 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652348 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= 530000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.81D+02 4.53D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 6.51D+01 2.63D+00. 168 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.92D-01 4.41D-02. 165 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.60D-05 7.44D-04. 62 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.98D-09 3.56D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 8.41D-14 2.96D-08. 1 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.22D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 735 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.170 1.963 179.769 0.735 -2.816 169.450 292.810 -2.021 304.416 -1.650 -2.155 321.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4880S 2017-07-29T06:29:20.000+02:00 -18.80896 -18.76347 -10.03188 -9.91751 -9.90026 -9.89701 -9.88871 -9.88599 -9.88411 -9.88407 -9.88396 -9.88288 -9.88223 -9.88181 -9.88157 -9.88143 -9.88136 -9.88130 -9.88122 -9.87611 -1.01291 -0.93216 -0.74780 -0.72845 -0.72024 -0.70710 -0.69013 -0.67103 -0.65221 -0.63138 -0.60658 -0.58367 -0.56650 -0.54286 -0.52064 -0.51178 -0.50867 -0.50573 -0.50300 -0.50147 -0.45779 -0.42687 -0.42068 -0.41513 -0.40936 -0.40531 -0.39134 -0.38216 -0.37687 -0.37463 -0.37242 -0.36660 -0.36023 -0.35409 -0.35187 -0.34907 -0.33692 -0.33518 -0.32424 -0.32324 -0.31800 -0.30761 -0.30529 -0.29789 -0.29436 -0.29295 -0.29135 -0.28639 -0.28089 -0.28005 -0.27478 -0.27363 -0.27295 -0.27159 -0.26964 -0.26755 -0.26709 -0.26553 -0.24395 -0.22949 -0.04941 0.03896 0.08569 0.08701 0.08805 0.08887 0.09178 0.09455 0.09815 0.10550 0.11139 0.11933 0.12168 0.12389 0.13409 0.13982 0.14030 0.14177 0.14791 0.14859 0.15117 0.15703 0.15961 0.16061 0.16221 0.16448 0.16836 0.17384 0.17926 0.18132 0.18314 0.18421 0.18679 0.19053 0.19415 0.19558 0.19749 0.19936 0.20151 0.20277 0.20484 0.21120 0.21276 0.21337 0.22263 0.22923 0.23329 0.23648 0.23712 0.24053 0.24424 0.24958 0.25520 0.26437 0.27259 0.27563 0.27860 0.28102 0.28237 0.29280 0.30032 0.30713 0.30837 0.31075 0.31187 0.31264 0.31700 0.32296 0.33327 0.33533 0.34447 0.35657 0.36046 0.36308 0.36894 0.37682 0.37987 0.38373 0.39128 0.39560 0.40749 0.41020 0.42099 0.43435 0.43805 0.44425 0.45595 0.46610 0.46921 0.47502 0.48229 0.49184 0.49945 0.50057 0.50664 0.51213 0.51792 0.52081 0.52659 0.53183 0.54473 0.55200 0.55995 0.56648 0.57312 0.58779 0.60207 0.61415 0.65693 0.68435 0.71401 0.74772 0.75575 0.81182 0.82341 0.83239 0.83938 0.85327 0.86817 0.88683 0.90496 0.91871 0.92336 0.94550 0.95554 0.96458 0.96849 0.97565 0.98477 0.99482 0.99696 0.99982 1.01314 1.01634 1.02805 1.02999 1.03437 1.04283 1.06436 1.07033 1.08626 1.09322 1.09407 1.10260 1.10937 1.11898 1.12719 1.14339 1.14932 1.16348 1.16729 1.17449 1.17859 1.18010 1.18522 1.18918 1.19263 1.20214 1.20765 1.22830 1.25716 1.26893 1.27685 1.32230 1.36523 1.37101 1.42352 1.48182 1.54066 1.58631 1.64724 1.71792 22.40573 22.49091 22.52768 22.55475 22.57035 22.58565 22.60306 22.62048 22.63666 22.64807 22.65653 22.66695 22.67601 22.68605 22.69407 22.69618 22.69809 22.69878 41.46399 41.54518 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415714 -0.239086 -0.387179 -0.389410 -0.386616 -0.384913 -0.386464 -0.379236 -0.385994 -0.433089 -0.384755 -0.100502 -0.382057 -0.372729 -0.398966 -0.353358 0.138408 -0.356671 -0.702417 -0.696789 0.195700 0.192688 0.193774 0.196457 0.194748 0.192868 0.191710 0.198689 0.192571 0.194611 0.195098 0.209782 0.194083 0.192605 0.201714 0.223103 0.193561 0.192112 0.232317 0.191244 0.192211 0.189590 0.188839 0.205460 0.223881 0.187274 0.187707 0.194525 0.194846 0.228631 0.213802 0.217767 0.209625 0.209544 0.214795 0.369604 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 O O C C C C C C C C C C C C C C C C C C -0.046110 -0.239086 0.001208 0.000821 0.001000 0.005486 0.000719 0.025644 0.000695 -0.008272 0.000918 0.131815 0.001398 0.005700 0.030375 0.021623 0.138408 0.032700 -0.042217 -0.062825 0.00000 1.03873204e-01 -1.88266137e-01 -5.48132255e-01 2.64170096e+02 1.96274086e+00 1.79769028e+02 7.35134499e-01 -2.81554695e+00 1.69450007e+02 -25.0312 -4.1700 -0.0022 -0.0011 0.0011 4.8373 11.1764 13.3824 19.2133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5575 12.4728 19.0447 27.1119 33.1626 41.6138 49.6042 51.4350 72.9773 79.0995 81.5243 95.5440 105.0277 108.3478 126.0937 132.7606 136.4691 142.8267 151.1871 154.5459 179.6420 203.4921 227.1463 230.9089 252.0674 270.5095 277.1997 339.9736 361.5472 402.5551 419.7485 453.5645 475.0459 503.6635 510.1970 584.5283 628.9031 715.2962 717.0025 718.6599 721.4521 727.3907 732.5052 740.4611 758.7051 783.6151 811.6573 840.1721 873.5834 887.2857 903.8693 921.2094 958.7819 972.7557 978.6443 995.2731 997.5920 1007.2975 1025.8958 1032.1004 1034.3312 1042.5082 1045.5363 1057.7977 1069.7064 1076.6336 1079.7127 1081.0834 1082.3083 1084.7966 1102.8164 1113.4982 1125.4619 1139.6643 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