Gaussian 09 GINC-KIMIK2062 CBGUSER 000062516 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.25099999999975 0 1 AuxInfo=1/0/N:21,19,27,18,25,26,16,17,23,24,13,14,6,7,8,9,12,15,20,22,10,11,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3,25.1/rA:56OO1ONCCCCCC3C3CC3C3CC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s3;s19;s20;s22;s22;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24955.inp" -scrdir="/scratch/" chk=000062516.chk nprocshared=4 mem=3GB #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 000062516 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 11 19 11 15 20 8 9 12 6 7 10 11 8 28 29 9 30 31 32 33 34 35 13 14 15 36 37 16 38 17 39 40 41 18 42 18 43 44 21 45 46 22 47 48 49 50 51 23 24 25 52 26 53 27 54 27 55 56 1.3635 1.4311 1.2236 1.4216 1.4209 1.4669 1.467 1.4625 1.5522 1.5524 1.5358 1.5141 1.5315 1.0967 1.1 1.5345 1.1009 1.0975 1.0971 1.0975 1.0937 1.0959 1.3949 1.3949 1.5203 1.0981 1.099 1.395 1.082 1.395 1.0864 1.097 1.0953 1.3949 1.0861 1.3947 1.0861 1.0861 1.5137 1.0957 1.0957 1.5004 1.0972 1.0972 1.095 1.095 1.0936 1.395 1.395 1.3949 1.0866 1.3949 1.0868 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 8 8 9 6 6 6 7 7 10 5 5 5 8 8 28 5 5 5 9 9 30 4 4 4 6 6 32 4 4 4 7 7 34 5 5 13 1 1 2 4 4 4 15 15 36 10 10 16 10 10 17 3 3 3 12 12 40 13 13 18 14 14 18 16 16 17 1 1 1 21 21 45 3 3 3 22 22 47 19 19 19 49 49 50 20 20 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 20 9 12 12 7 10 11 10 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 13 14 14 2 5 5 15 36 37 36 37 37 16 38 38 17 39 39 12 40 41 40 41 41 18 42 42 18 43 43 17 44 44 21 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 23 24 24 25 52 52 26 53 53 27 54 54 27 55 55 26 56 56 115.4523 111.533 111.1972 110.6048 110.5963 106.4621 112.4388 107.8361 116.0342 106.1656 107.4771 112.5468 111.6879 110.1504 108.9592 107.6494 105.5318 113.3958 109.0051 111.9806 107.7165 109.58 104.71 110.7059 109.6989 111.1965 107.6081 110.3376 107.1622 111.3665 110.182 110.1186 111.9703 106.7407 106.275 120.004 119.9913 120.0046 126.408 109.5356 124.0564 110.6759 112.547 110.5562 111.1049 106.6013 105.0522 119.9901 123.6228 116.324 119.9971 121.3143 118.6869 108.751 109.3409 108.6818 110.2282 111.1718 108.6346 120.0028 120.0525 119.9413 120.0 120.0111 119.9887 120.0054 119.9922 120.0022 109.0117 109.4378 109.4494 109.7561 109.7671 109.4042 109.0553 110.0555 110.1045 110.0855 110.0177 107.5106 110.5948 110.5828 110.9701 106.8614 108.8573 108.8603 119.9925 120.0069 120.0005 119.9973 120.686 119.3166 119.9911 120.6894 119.3193 120.0075 120.0044 119.9881 120.0059 120.0026 119.9915 119.9977 120.0065 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 20 15 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 14 14 5 5 13 13 4 4 4 36 36 36 37 37 37 10 10 38 38 10 10 39 39 13 13 42 42 14 14 43 43 1 1 1 45 45 45 46 46 46 3 3 47 47 48 48 20 20 24 24 20 20 23 23 22 22 52 52 22 22 53 53 23 23 54 54 24 24 55 55 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 19 19 19 15 15 15 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 5 21 45 46 12 40 41 22 47 48 6 32 33 6 32 33 7 34 35 7 34 35 15 36 37 15 36 37 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 13 14 13 14 13 14 1 2 1 2 1 2 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 16 38 16 38 17 39 17 39 3 40 41 3 40 41 3 40 41 18 42 18 42 18 43 18 43 17 44 17 44 16 44 16 44 49 50 51 49 50 51 49 50 51 23 24 23 24 23 24 25 52 25 52 26 53 26 53 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 56 0.006 179.9811 -179.9992 -59.9514 59.9327 179.0861 -60.5073 57.9276 -179.998 59.1459 -59.1951 -59.4618 -178.0705 63.5695 177.2464 58.6377 -59.7223 57.7298 -67.1474 175.9401 -178.9736 56.1492 -60.7633 -154.5941 80.4183 -36.7112 81.7671 -43.2205 -160.3501 -53.4369 -176.3727 66.6977 74.674 -48.2617 -165.1914 -167.0183 70.046 -46.8837 51.8508 -68.1294 176.4893 -74.1148 165.9051 50.5238 166.5712 46.5911 -68.7902 -121.5043 58.5209 1.3795 -178.5953 119.9768 -59.998 178.5772 -1.447 64.798 -115.2262 -59.9776 119.9983 58.9455 178.8153 -64.582 -176.6028 -56.7331 59.8697 -62.6227 57.2471 173.8498 -55.56 68.3096 -175.7833 65.1508 -170.9797 -55.0725 178.5139 -57.6165 58.2906 -179.9858 -2.9835 -0.011 176.9913 179.9924 0.4719 0.0176 -179.5029 179.263 59.4063 -61.1179 -54.9365 -174.7933 64.6826 58.9891 -60.8676 178.6082 0.0049 179.3351 -177.2103 2.12 -0.0181 -179.8552 179.5149 -0.3222 -0.0054 179.8141 -179.3364 0.4831 0.012 -179.8075 179.8492 0.0297 -59.104 59.067 179.9794 -178.955 -60.7841 60.1283 60.7678 178.9388 -60.1488 -89.9822 90.0 30.8555 -149.1622 149.1617 -30.856 179.986 0.111 0.0037 -179.8713 -179.9797 -0.1187 0.0025 179.8636 -0.0063 -179.964 179.8705 -0.0872 -0.0062 179.9597 -179.8692 0.0967 0.0025 -179.9769 179.9603 -0.0192 0.0037 179.9831 -179.9622 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 336 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= 24310 NPrTT= 122919 LenC2= 18260 LenP2D= 55019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.63D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00156 0.00313 0.00481 0.00584 0.00666 0.00766 0.00855 0.01065 0.01140 0.01563 0.01624 0.01668 0.02012 0.02060 0.02106 0.02145 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02161 0.02164 0.02171 0.02179 0.02216 0.02263 0.03610 0.04122 0.04352 0.04355 0.04396 0.04769 0.05065 0.05204 0.05387 0.05467 0.05586 0.05679 0.05713 0.05791 0.05818 0.05865 0.05917 0.06618 0.06860 0.06997 0.07192 0.07585 0.08108 0.08242 0.08818 0.08960 0.09166 0.09296 0.09494 0.10947 0.11122 0.11335 0.12338 0.12594 0.13306 0.13571 0.13641 0.13770 0.15379 0.15622 0.15831 0.15960 0.15977 0.15986 0.15996 0.16000 0.16000 0.16002 0.16005 0.16020 0.16032 0.16083 0.16371 0.18160 0.19803 0.20116 0.21434 0.21957 0.21985 0.21999 0.22015 0.22019 0.22237 0.22618 0.23478 0.24154 0.24528 0.24651 0.25043 0.25311 0.26775 0.27115 0.27828 0.29017 0.30068 0.30389 0.31033 0.31228 0.31623 0.32773 0.33457 0.33581 0.33725 0.33818 0.33937 0.33966 0.33996 0.34002 0.34028 0.34058 0.34088 0.34143 0.34159 0.34187 0.34241 0.34279 0.34378 0.34478 0.34536 0.34946 0.35071 0.35198 0.35213 0.35252 0.35265 0.35267 0.35270 0.35280 0.35419 0.35588 0.35767 0.37210 0.39996 0.41451 0.42129 0.42356 0.42416 0.42458 0.44629 0.46095 0.46316 0.46405 0.46473 0.46487 0.46569 0.48529 0.50786 0.52004 0.89865 RFO could not converge Lambda in 999 iterations. 1 2 0.00106051 0.00000049 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 2.63444 2.82769 2.36860 2.77830 2.79353 2.80891 2.80652 2.80280 2.94880 2.94370 2.94212 2.92013 2.90631 2.08293 2.08923 2.91551 2.09026 2.08402 2.08929 2.11703 2.11596 2.08861 2.68002 2.68560 2.90134 2.11186 2.08836 2.67043 2.06703 2.66725 2.07023 2.10001 2.10359 2.66941 2.07130 2.67122 2.07100 2.07062 2.88180 2.08824 2.08839 2.85796 2.10208 2.10349 2.08542 2.08502 2.08886 2.67738 2.67867 2.67056 2.07276 2.66927 2.07253 2.67243 2.07085 2.67368 2.07086 2.07107 2.02596 1.95112 1.92523 1.95986 1.96693 1.86859 1.95650 1.89037 1.99299 1.92549 1.82826 1.94971 1.93797 1.89054 1.92142 1.89746 1.86399 1.96372 1.88256 1.93972 1.88262 1.92880 1.86199 1.93312 1.88915 1.94735 1.90386 1.91536 1.87340 1.93995 1.93016 1.90165 1.92662 1.89498 1.86859 2.14078 2.08298 2.05812 2.14162 1.94863 2.19241 1.95340 1.96477 1.89499 1.90448 1.87524 1.86678 2.11234 2.10031 2.07050 2.11548 2.09093 2.07657 1.85573 1.93520 1.91775 1.91421 1.95171 1.88972 2.10205 2.08686 2.09427 2.09866 2.08824 2.09627 2.07952 2.10166 2.10199 1.86246 1.88731 1.88970 1.96671 1.96696 1.88774 1.89432 1.90854 1.90424 1.93386 1.93718 1.88542 1.93711 1.93416 1.91620 1.89262 1.89081 1.89176 2.10443 2.10297 2.07568 2.10600 2.08434 2.09282 2.10547 2.08336 2.09432 2.09442 2.09390 2.09486 2.09495 2.09395 2.09429 2.08985 2.09671 2.09662 -0.04476 3.06387 -3.09775 -0.97772 1.06378 -3.13204 -1.05233 1.03603 3.12602 1.01450 -1.04418 -1.05033 -3.13674 1.08893 3.02309 0.93668 -1.12084 1.02460 -1.12181 3.11209 -3.05278 1.08400 -0.96529 -2.73065 1.39981 -0.66361 1.36542 -0.78731 -2.85073 -0.94954 -3.10181 1.13985 1.24888 -0.90338 -2.94491 -3.02582 1.10509 -0.93643 0.92872 -1.14557 3.10229 -1.24770 2.96119 0.92587 2.98215 0.90785 -1.12747 -2.36104 0.83661 -0.23218 2.96548 1.87611 -1.20942 2.77734 -0.39836 0.73740 -2.43831 -1.41501 1.69247 1.03768 3.11523 -1.12009 -3.08389 -1.00634 1.04153 -1.04763 1.02992 3.07779 -0.99223 1.15621 -3.08369 1.08203 -3.05271 -1.00943 3.11139 -1.02335 1.01993 -3.10655 0.02695 -0.02027 3.11323 3.10609 -0.01375 0.01792 -3.10193 3.07535 0.98196 -1.11463 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-0.00008 -0.00005 0.00008 0.00011 -0.00002 0.00001 0.00011 0.00004 0.00005 0.00010 0.00003 0.00004 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00006 -0.00007 -0.00006 -0.00006 -0.00004 0.00005 0.00007 0.00034 0.00017 0.00013 0.00024 0.00007 0.00003 0.00024 0.00007 0.00003 0.00006 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00010 -0.00002 0.00008 0.00016 0.00008 0.00016 0.00011 0.00006 0.00004 -0.00002 -0.00009 -0.00014 -0.00001 -0.00006 -0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 2.63443 2.82770 2.36858 2.77830 2.79356 2.80888 2.80652 2.80279 2.94877 2.94372 2.94225 2.92013 2.90632 2.08293 2.08925 2.91552 2.09027 2.08402 2.08930 2.11706 2.11597 2.08861 2.68006 2.68559 2.90135 2.11191 2.08837 2.67044 2.06701 2.66728 2.07022 2.10003 2.10358 2.66941 2.07130 2.67120 2.07101 2.07063 2.88179 2.08823 2.08840 2.85796 2.10210 2.10349 2.08543 2.08503 2.08887 2.67740 2.67865 2.67057 2.07277 2.66927 2.07253 2.67246 2.07085 2.67365 2.07087 2.07108 2.02594 1.95110 1.92520 1.95983 1.96689 1.86850 1.95657 1.89033 1.99310 1.92542 1.82825 1.94973 1.93798 1.89057 1.92138 1.89747 1.86397 1.96372 1.88254 1.93972 1.88260 1.92885 1.86198 1.93312 1.88911 1.94739 1.90385 1.91537 1.87341 1.94000 1.93013 1.90160 1.92660 1.89501 1.86859 2.14084 2.08299 2.05804 2.14171 1.94854 2.19242 1.95347 1.96467 1.89503 1.90446 1.87527 1.86678 2.11238 2.10032 2.07046 2.11553 2.09092 2.07653 1.85568 1.93532 1.91763 1.91429 1.95165 1.88974 2.10205 2.08688 2.09425 2.09866 2.08826 2.09625 2.07950 2.10167 2.10200 1.86241 1.88731 1.88970 1.96673 1.96696 1.88777 1.89427 1.90864 1.90419 1.93400 1.93703 1.88543 1.93711 1.93419 1.91615 1.89260 1.89083 1.89178 2.10455 2.10281 2.07571 2.10595 2.08436 2.09285 2.10548 2.08336 2.09431 2.09444 2.09390 2.09485 2.09493 2.09396 2.09430 2.08986 2.09670 2.09662 -0.04478 3.06388 -3.09754 -0.97751 1.06402 -3.13241 -1.05256 1.03582 3.12662 1.01490 -1.04382 -1.05029 -3.13664 1.08902 3.02323 0.93687 -1.12065 1.02452 -1.12189 3.11206 -3.05295 1.08382 -0.96542 -2.73087 1.39964 -0.66374 1.36529 -0.78739 -2.85076 -0.94965 -3.10188 1.13978 1.24891 -0.90331 -2.94484 -3.02579 1.10517 -0.93635 0.92876 -1.14551 3.10238 -1.24778 2.96114 0.92584 2.98205 0.90778 -1.12752 -2.36115 0.83663 -0.23225 2.96553 1.87602 -1.20939 2.77726 -0.39841 0.73747 -2.43820 -1.41503 1.69248 1.03779 3.11527 -1.12003 -3.08379 -1.00631 1.04157 -1.04758 1.02990 3.07779 -0.99222 1.15622 -3.08368 1.08201 -3.05273 -1.00944 3.11137 -1.02337 1.01992 -3.10651 0.02701 -0.02034 3.11318 3.10603 -0.01379 0.01797 -3.10186 3.07568 0.98213 -1.11450 -1.02122 -3.11477 1.07178 0.99685 -1.09670 3.08985 0.00791 -3.13579 -3.12574 0.01374 -0.00307 -3.13941 3.11693 -0.01941 0.00748 -3.14096 -3.13200 0.00274 -0.00985 3.13859 3.12647 -0.00828 -1.05587 1.04815 3.13739 -3.12470 -1.02068 1.06856 1.01601 3.12003 -1.07391 -1.65867 1.46693 0.43734 -2.72025 2.53214 -0.62545 3.12433 -0.00925 -0.00151 -3.13510 -3.12309 0.00893 0.00277 3.13479 0.00071 -3.14141 3.13426 -0.00787 -0.00322 3.14005 -3.13518 0.00809 -0.00113 3.13953 3.14100 -0.00154 0.00237 -3.13828 -3.14089 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.004442 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.055236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 11 19 11 15 20 8 9 12 6 7 10 11 8 28 29 9 30 31 32 33 34 35 13 14 15 36 37 16 38 17 39 40 41 18 42 18 43 44 21 45 46 22 47 48 49 50 51 23 24 25 52 26 53 27 54 27 55 56 1.3941 1.4964 1.2534 1.4702 1.4783 1.4864 1.4851 1.4832 1.5604 1.5577 1.5569 1.5453 1.538 1.1022 1.1056 1.5428 1.1061 1.1028 1.1056 1.1203 1.1197 1.1052 1.4182 1.4212 1.5353 1.1175 1.1051 1.4131 1.0938 1.4114 1.0955 1.1113 1.1132 1.4126 1.0961 1.4135 1.0959 1.0957 1.525 1.105 1.1051 1.5124 1.1124 1.1131 1.1036 1.1033 1.1054 1.4168 1.4175 1.4132 1.0969 1.4125 1.0967 1.4142 1.0958 1.4148 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 15 8 8 9 6 6 6 7 7 10 5 5 5 8 8 28 5 5 5 9 9 30 4 4 4 6 6 32 4 4 4 7 7 34 5 5 13 1 1 2 4 4 4 15 15 36 10 10 16 10 10 17 3 3 3 12 12 40 13 13 18 14 14 18 16 16 17 1 1 1 21 21 45 3 3 3 22 22 47 19 19 19 49 49 50 20 20 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 20 9 12 12 7 10 11 10 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 13 14 14 2 5 5 15 36 37 36 37 37 16 38 38 17 39 39 12 40 41 40 41 41 18 42 42 18 43 43 17 44 44 21 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 23 24 24 25 52 52 26 53 53 27 54 54 27 55 55 26 56 56 116.0788 111.7908 110.3076 112.2916 112.6968 107.062 112.0991 108.3105 114.1898 110.3222 104.7515 111.7103 111.0377 108.3202 110.0895 108.7165 106.7989 112.5127 107.863 111.1379 107.8659 110.5124 106.6843 110.7597 108.2404 111.5747 109.0833 109.7418 107.338 111.1507 110.5898 108.9563 110.387 108.5741 107.0621 122.6575 119.346 117.9216 122.7059 111.6482 125.616 111.9215 112.573 108.5751 109.1187 107.4434 106.9586 121.0283 120.3391 118.6311 121.2081 119.8017 118.9787 106.3254 110.8785 109.8788 109.676 111.8247 108.2731 120.4386 119.5683 119.9929 120.2445 119.6476 120.1072 119.1475 120.4161 120.4352 106.7112 108.135 108.2721 112.6842 112.6984 108.1595 108.5365 109.3513 109.1052 110.8018 110.9921 108.0267 110.9881 110.8193 109.79 108.439 108.3356 108.39 120.575 120.4911 118.9277 120.6646 119.4238 119.9099 120.6344 119.3678 119.9956 120.0014 119.9719 120.0267 120.0317 119.9743 119.9939 119.7398 120.1328 120.1273 -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 = -0.0001|-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 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 19 19 11 11 11 20 20 20 15 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 14 14 5 5 13 13 4 4 4 36 36 36 37 37 37 10 10 38 38 10 10 39 39 13 13 42 42 14 14 43 43 1 1 1 45 45 45 46 46 46 3 3 47 47 48 48 20 20 24 24 20 20 23 23 22 22 52 52 22 22 53 53 23 23 54 54 24 24 55 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 19 19 19 15 15 15 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 5 21 45 46 12 40 41 22 47 48 6 32 33 6 32 33 7 34 35 7 34 35 15 36 37 15 36 37 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 13 14 13 14 13 14 1 2 1 2 1 2 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 16 38 16 38 17 39 17 39 3 40 41 3 40 41 3 40 41 18 42 18 42 18 43 18 43 17 44 17 44 16 44 16 44 49 50 51 49 50 51 49 50 51 23 24 23 24 23 24 25 52 25 52 26 53 26 53 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 -2.5647 175.5471 -177.488 -56.019 60.9501 -179.4527 -60.2942 59.3599 179.1077 58.1266 -59.8272 -60.1796 -179.7219 62.391 173.2101 53.6678 -64.2193 58.7052 -64.2751 178.3096 -174.9113 62.1084 -55.3069 -156.4546 80.2032 -38.022 78.2326 -45.1096 -163.3348 -54.4049 -177.7208 65.3084 71.5558 -51.7601 -168.7309 -173.3668 63.3173 -53.6536 53.212 -65.6364 177.7481 -71.4879 169.6637 53.0483 170.8646 52.0162 -64.5992 -135.2779 47.9344 -13.3029 169.9093 107.4932 -69.2945 159.1299 -22.8246 42.2496 -139.7049 -81.0741 96.9714 59.4545 178.4893 -64.1762 -176.6938 -57.659 59.6755 -60.025 59.0098 176.3443 -56.8508 66.2461 -176.6827 61.9959 -174.9073 -57.836 178.2696 -58.6336 58.4376 -177.9923 1.544 -1.1612 178.3751 177.9661 -0.788 1.0267 -177.7274 176.2044 56.2623 -63.8635 -58.5253 -178.4674 61.4068 57.1017 -62.8404 177.0338 0.4498 -179.6692 -179.0943 0.7867 -0.1759 -179.8751 178.5883 -1.1109 0.429 -179.9617 -179.4515 0.1578 -0.5633 179.8275 179.1346 -0.4747 -60.4979 60.0535 179.7582 -179.0345 -58.4832 61.2216 58.2147 178.7661 -61.5292 -95.029 84.0501 25.0533 -155.8675 145.076 -35.8449 179.0044 -0.5333 -0.0889 -179.6267 -178.9347 0.5193 0.1594 179.6135 0.0428 -179.9874 179.5783 -0.4519 -0.1837 179.9122 -179.6343 0.4616 -0.0649 179.8802 179.9653 -0.0896 0.1349 -179.8103 -179.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.25099999999975 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.9310 -0.0736 2.4388 2.6115 -146.4279 -158.2559 -154.1644 -3.8768 6.3379 3.3760 6.5215 -5.3065 -1.2150 -3.8768 6.3379 3.3760 2.9385 -27.8360 -6.6117 20.7096 -25.0682 10.9059 -26.0801 -15.7781 24.4693 56.8728 -20259.6589 -2310.1468 -1269.4873 519.5445 326.4019 -159.6610 -15.2541 -56.4322 -22.4802 -3894.3058 -3739.8014 -612.9855 39.5942 64.6837 -43.7651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:21,19,27,18,25,26,16,17,23,24,13,14,6,7,8,9,12,15,20,22,10,11,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3,25.1/rA:56OO1ONCCCCCC3C3CC3C3CC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s3;s19;s20;s22;s22;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3823621 0.0564750 0.0535040 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= 300 300 300 301 301 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 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 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= 24310 NPrTT= 122919 LenC2= 18068 LenP2D= 54281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.23D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 300 300 300 301 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1172.18793756878 -1172.27497103475 -0.087033465963 -1172.53226068228 -0.257289647532 -1171.23430754740 1.297953134879 -1172.51966256056 -1.285355013157 -1172.66925674512 -0.149594184566 -1172.66973572575 -0.000478980623 -1172.67024507579 -0.000509350049 -1172.67030639950 -0.000061323704 -1172.67050280803 -0.000196408529 -1172.67050661475 -0.000003806718 -1172.67050491729 0.000001697459 -1172.67050782585 -0.000002908564 -1172.67050797608 -0.000000150224 -1172.67050797901 -0.000000002934 -1172.67050797937 -0.000000000362 -1172.67050797944 -0.000000000064 -1172.67050798 17 1.168453936685e+03 -7.428952753269e+03 2.739451978687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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. 3.66292967e-01 -2.89542297e-02 9.59513720e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005104494 -0.008290517 0.012145458 0.020730201 0.030399261 -0.027099952 -0.003378592 -0.028645272 -0.011962566 -0.004541716 0.003942986 -0.003723269 -0.007889773 0.003595257 -0.006129435 -0.003805534 -0.002485033 -0.004053827 -0.002345387 -0.003807724 0.005757174 0.010396741 0.006720787 -0.003186603 0.005225631 0.012961072 0.001326593 -0.019672964 0.021595625 0.004122816 -0.022662953 -0.026774587 0.008321463 -0.010967652 0.005973955 -0.008391197 0.001236952 -0.008423564 0.010168650 0.005028492 -0.001344703 -0.008531612 0.011207137 0.001974704 0.001035630 -0.000262696 -0.006072808 0.006225116 0.006608318 -0.002705293 -0.007047798 0.004237989 -0.013839902 0.002457580 0.025268464 0.015960456 0.007828355 -0.016727283 0.005730737 0.005238705 -0.004238673 -0.006281553 0.005141851 0.013450531 0.009087369 0.001761699 -0.002013664 0.003932471 -0.008345977 0.000990156 -0.003923686 0.008627386 -0.006266154 0.001464077 -0.010100946 -0.002977000 -0.007245624 0.008753445 -0.011442850 -0.006091904 -0.000600195 0.004734163 -0.003179440 -0.002149217 0.001223026 0.003677988 0.002703223 -0.001012440 0.003409259 -0.004389957 0.003956891 -0.003416448 0.003474253 -0.005045666 0.001143653 -0.003461356 0.002118618 -0.014244711 0.001424531 0.002665429 -0.014613526 0.003509014 -0.006095046 0.003045243 0.002786222 -0.001455149 -0.009364284 0.008763597 0.001484331 0.000837882 -0.005680957 -0.004948601 0.006947321 0.001527695 0.000493543 0.005552928 -0.004988148 0.004873305 0.008949689 -0.004465693 0.005593897 0.005017842 0.010878068 -0.001975287 -0.003644048 0.005348442 0.004435008 -0.002494878 -0.004373434 0.002480815 -0.006426518 0.000782616 0.002741461 0.001222473 -0.007527299 -0.001014156 0.006512442 -0.005060879 -0.000031362 0.010432835 -0.005018902 0.002913593 0.003107134 0.010878136 -0.003284624 0.003017648 0.005012995 0.003352592 -0.005515271 0.000468679 0.005075870 0.004113101 -0.000043429 0.003805186 0.004299997 -0.003944070 0.005195366 0.000369580 0.004478699 -0.004008866 0.000851901 -0.005360068 -0.002240627 -0.003985787 0.005015260 -0.006114497 -0.003030594 -0.000326563 0.030399261 0.008307338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1172.69289280366 -1172.69286638302 0.000026420639 -1172.69286561952 0.000000763502 -1172.69286918547 -0.000003565948 -1172.69286854338 0.000000642087 -1172.69286943070 -0.000000887323 -1172.69286943499 -0.000000004291 -1172.69286943527 -0.000000000275 -1172.69286943546 -0.000000000186 -1172.69286943538 0.000000000071 -1172.69286944 10 1.166703992562e+03 -7.351999735467e+03 2.702196965980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.582293 29.115316 29.116640 29.118087 22.049097 15.955536 15.959642 15.958252 15.958637 15.957350 15.954901 15.957468 15.957771 15.957212 15.954996 15.955368 15.955516 15.956136 15.956267 15.955279 15.954301 15.956526 15.955202 15.955166 15.954201 15.956214 15.956576 15.956077 2.481547 2.812695 2.459527 1.685825 1.480421 1.500563 1.484139 1.528289 1.562984 1.447165 1.595282 1.606004 1.590732 1.644614 1.618719 1.657542 1.489048 1.481656 1.441301 1.466567 1.497099 1.505130 1.483573 1.571034 1.258602 1.108441 1.232486 1.094559 1.189955 1.326457 1.121686 1.356247 1.201418 1.299252 1.500235 1.352310 1.801757 1.354506 1.269065 1.338937 1.259983 1.197271 1.293829 1.286825 1.386456 1.266267 1.364934 1.346935 1.259833 1.279144 1.158491 1.210712 1.009969 1.261146 1.459671 1.471973 1.196082 1.401565 1.700103 1.324291 1.690824 1.463926 1.534419 2.030695 2.234104 1.767498 1.171493 1.143951 1.220557 1.845409 2.132685 1.689851 1.902840 1.495302 1.389597 1.381657 1.872524 1.986970 1.798192 1.310747 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105.846439 105.838124 1.166703992562D+03 PT16456.500S Sat Jun 3 02:47:33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13231 0.85929 0.94664 0.88967 1.09883 1.21243 1.14584 0.25092 0.39088 0.30618 1.13247 0.85919 0.97361 0.84230 1.20573 1.08128 1.11551 0.39035 0.31269 0.28648 1.13230 0.85942 0.94052 0.89843 0.96823 1.17429 1.30728 0.14618 0.38567 0.43189 1.15936 0.83085 0.83129 0.75150 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0.52357 0.26456 0.52234 0.26637 0.51847 0.27991 0.51734 0.25658 0.52468 0.22776 0.52062 0.22714 0.52037 0.27762 0.52583 0.28719 0.52151 0.24789 0.52093 0.24785 0.52074 0.24641 0.51813 0.25804 0.51839 0.25899 0.52191 0.28889 0.52214 0.29095 0.51285 0.26142 0.51219 0.25422 0.51208 0.27310 0.52043 0.23962 0.52052 0.24090 0.52087 0.24850 0.52092 0.24884 0.52064 0.24645 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 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232991 -0.199598 -0.244215 -0.044559 0.122970 -0.496935 -0.555670 -0.412731 -0.412246 0.471675 0.167427 -0.377330 -0.401898 -0.423958 -0.265315 -0.274594 -0.255456 -0.248563 -0.230165 -0.414527 -0.685510 0.496819 -0.408249 -0.408947 -0.234069 -0.234168 -0.239785 0.216241 0.239649 0.233152 0.230955 0.220578 0.198675 0.211866 0.211289 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13241 0.85925 0.95040 0.90627 1.08213 1.20047 1.13114 0.28259 0.40680 0.31535 1.13252 0.85915 0.97383 0.86504 1.18070 1.07574 1.12219 0.36581 0.37384 0.29016 1.13244 0.85931 0.94787 0.92183 0.94010 1.16788 1.28745 0.17429 0.40208 0.43867 1.15941 0.83086 0.83017 0.76292 0.89365 1.20754 0.90659 0.05141 0.39474 0.03308 1.17434 0.81379 0.71863 0.61918 0.84460 0.84894 0.89626 0.00136 -0.01600 -0.00749 1.17427 0.81410 0.72119 0.66226 0.87242 0.92293 0.87137 0.08244 0.20112 0.15330 1.17426 0.81411 0.71950 0.67907 0.86339 0.90899 0.89634 0.07001 0.21414 0.17746 1.17433 0.81416 0.72930 0.64533 0.86604 0.90520 0.85932 0.09694 0.18191 0.12162 1.17432 0.81414 0.72745 0.65648 0.87762 0.92723 0.82903 0.08462 0.19919 0.10055 1.17442 0.81382 0.75046 0.44725 0.80132 0.86060 0.90902 0.14330 -0.10070 -0.22913 1.17467 0.81373 0.80201 0.28698 0.86164 0.76453 0.79775 0.09260 0.14915 0.05433 1.17432 0.81415 0.73350 0.62872 0.79819 0.89511 0.94419 0.03621 0.15714 0.17097 1.17437 0.81400 0.75079 0.56143 0.80265 0.90015 0.91418 0.22858 0.06775 0.17587 1.17437 0.81401 0.75076 0.55977 0.79589 0.90214 0.92066 0.18670 0.08246 0.20039 1.17443 0.81413 0.74721 0.60446 0.73285 0.90291 0.94279 0.01713 0.14572 0.17691 1.17441 0.81410 0.75351 0.53489 0.79018 0.89721 0.91848 0.18172 0.07123 0.11817 1.17441 0.81411 0.75393 0.53478 0.79628 0.89672 0.91250 0.22355 0.06185 0.08340 1.17442 0.81416 0.75496 0.54024 0.79387 0.91202 0.89739 0.20720 0.15474 -0.00402 1.17444 0.81421 0.75058 0.60104 0.73732 0.90199 0.93515 0.07765 0.15375 0.07346 1.17440 0.81411 0.74080 0.68780 0.80986 0.87045 0.91616 0.05532 0.14629 0.18615 1.17422 0.81436 0.72612 0.68274 0.92346 0.93344 0.86364 0.20847 0.22600 0.12323 1.17439 0.81397 0.75806 0.38996 0.87518 0.84212 0.86785 -0.09058 -0.02305 -0.08654 1.17441 0.81404 0.75473 0.54927 0.88661 0.85249 0.86597 0.09655 0.23502 0.17215 1.17441 0.81404 0.75486 0.54831 0.89098 0.83759 0.87672 0.12843 0.14167 0.21203 1.17442 0.81415 0.75596 0.51635 0.88897 0.83873 0.87569 0.09139 0.10553 0.16554 1.17442 0.81416 0.75600 0.51561 0.88275 0.85099 0.86971 0.04240 0.19921 0.12178 1.17443 0.81417 0.75651 0.52857 0.90008 0.84063 0.85866 0.16092 0.13591 0.06436 0.51485 0.26724 0.51132 0.26356 0.51224 0.26342 0.51364 0.26284 0.51675 0.27153 0.51051 0.29367 0.51235 0.28178 0.51823 0.28030 0.51067 0.29469 0.51397 0.26551 0.51891 0.24379 0.51591 0.24175 0.51340 0.28683 0.51714 0.29875 0.51647 0.25892 0.51618 0.25773 0.51590 0.25495 0.51274 0.25843 0.51315 0.25976 0.51471 0.29591 0.51414 0.29859 0.50889 0.26342 0.50851 0.25896 0.50734 0.28089 0.51598 0.25265 0.51580 0.25144 0.51614 0.25836 0.51617 0.25875 0.51599 0.25613 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 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266795 -0.238983 -0.271926 -0.070368 0.106395 -0.475397 -0.517277 -0.394150 -0.390624 0.429640 0.202599 -0.352492 -0.389774 -0.387149 -0.258554 -0.253891 -0.251536 -0.244984 -0.219583 -0.401336 -0.675687 0.478647 -0.401243 -0.379056 -0.226722 -0.227030 -0.234237 0.217914 0.225122 0.224337 0.223523 0.211723 0.195825 0.205872 0.201479 0.194640 0.220521 0.237301 0.242338 0.199773 0.184115 0.224614 0.226095 0.229156 0.228825 0.227091 0.189382 0.187268 0.227693 0.232534 0.211773 0.231375 0.232763 0.225503 0.225081 0.227878 0.00000 2.23373695e-01 1.25723077e-01 1.02523437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5678 0.3196 2.6059 2.6861 -148.9213 -153.4769 -155.3025 -2.6930 9.3164 2.1971 3.6456 -0.9100 -2.7356 -2.6930 9.3164 2.1971 -40.2089 -10.3354 -0.3277 30.9265 -13.1477 29.1002 -20.3161 -15.8282 16.9187 57.0963 -20954.8285 -2458.0691 -1302.9743 629.3995 577.8671 -86.6287 -85.0040 -61.5544 -74.5317 -3869.9411 -3924.1122 -633.7736 -9.2072 23.6030 -66.1972 0 -1172.6928694 7.181E-9 1.85E-5 2.7104058,-0.676558,-2.0338478,-2.0021805,6.9265366,1.6335083 C01 [X(C23H29N1O3)] 0.2233737 0.1257231 1.0252344 @ 0.000060384 0.000010562 -0.000019325 0.000023517 0.000009466 -0.000046739 -0.000020230 0.000023908 0.000088894 0.000024100 -0.000004617 0.000025996 0.000000183 0.000043003 0.000013185 -0.000015623 -0.000012456 -0.000050266 0.000018628 -0.000000078 -0.000013906 0.000001550 0.000010579 -0.000039338 -0.000020242 -0.000011787 0.000010068 0.000002362 0.000013990 0.000037437 -0.000049629 -0.000030548 0.000052366 -0.000028703 -0.000007002 -0.000026211 -0.000012478 -0.000013405 -0.000006711 0.000016023 -0.000022303 -0.000020452 -0.000022689 -0.000004097 -0.000037112 0.000008641 0.000001232 -0.000000420 -0.000003959 0.000012819 0.000000485 -0.000004507 -0.000006366 0.000013406 -0.000059712 -0.000018910 0.000023669 0.000039318 -0.000028956 -0.000066657 0.000000124 0.000006339 0.000011879 -0.000005623 -0.000026997 -0.000011117 -0.000011628 0.000016591 -0.000011468 0.000017866 -0.000021062 0.000000699 -0.000020703 0.000002805 0.000009618 0.000011310 0.000022650 0.000001735 0.000002396 -0.000005272 0.000006150 0.000004800 -0.000001709 0.000012576 -0.000002103 -0.000009946 0.000006892 -0.000006007 -0.000006098 0.000002635 -0.000003433 -0.000003541 0.000006485 -0.000002690 -0.000014585 0.000004142 0.000007882 0.000005347 0.000002718 0.000005953 0.000001832 0.000001046 -0.000003864 0.000000067 0.000006225 0.000015031 0.000022712 0.000014835 -0.000004242 -0.000011632 0.000005174 -0.000004028 0.000014517 -0.000003482 -0.000001145 0.000001833 0.000000616 0.000008265 0.000010247 0.000011278 0.000009861 -0.000011358 0.000000864 0.000000447 0.000004808 0.000003797 -0.000001323 0.000000269 0.000004590 -0.000003753 0.000000351 0.000005541 0.000009611 0.000004427 -0.000002811 0.000008838 -0.000003567 -0.000016145 0.000005324 0.000010538 0.000000533 -0.000010123 0.000016163 0.000006393 0.000004070 0.000004956 -0.000006463 0.000002368 0.000006094 -0.000004223 -0.000000928 0.000000801 -0.000000474 0.000001739 0.000001110 -0.000001297 0.000000849 0.000004139 -0.000013626 0.000005735 -0.000001029 0.000005588 -0.000001780 -0.000001220 0.000001552 0.000003968 -0.000005611 -0.000000822 338.25099999999975 AuxInfo=1/0/N:21,19,27,18,25,26,16,17,23,24,13,14,6,7,8,9,12,15,20,22,10,11,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3,25.1/rA:56OO1ONCCCCCC3C3CC3C3CC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s3;s19;s20;s22;s22;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000062516 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:21,19,27,18,25,26,16,17,23,24,13,14,6,7,8,9,12,15,20,22,10,11,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3,25.1/rA:56OO1ONCCCCCC3C3CC3C3CC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s3;s19;s20;s22;s22;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26199.inp" -scrdir="/scratch/" chk=000062516-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 000062516 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000081 0.108280 0.023090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.492526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2310.4059127671 328 764 328 99 99 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 C23H29NO3 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 0 338.25099999999975 AuxInfo=1/0/N:21,19,27,18,25,26,16,17,23,24,13,14,6,7,8,9,12,15,20,22,10,11,5,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3,25.1/rA:56OO1ONCCCCCC3C3CC3C3CC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s3;s19;s20;s22;s22;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3823621 0.0564750 0.0535041 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= 24310 NPrTT= 122919 LenC2= 18068 LenP2D= 54281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.23D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 301 302 302 302 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1172.23880976435 -1172.27825217312 -0.039442408776 -1172.51739704779 -0.239144874664 -1171.58694871994 0.930448327849 -1172.60786383285 -1.020915112915 -1172.69041562553 -0.082551792678 -1172.69256347730 -0.002147851764 -1172.69276268847 -0.000199211175 -1172.69281292039 -0.000050231918 -1172.69278529608 0.000027624308 -1172.69278674546 -0.000001449381 -1172.69278291643 0.000003829029 -1172.69278989779 -0.000006981355 -1172.69279023064 -0.000000332853 -1172.69279023585 -0.000000005206 -1172.69279023606 -0.000000000216 -1172.69279023609 -0.000000000024 -1172.69279024 17 1.166704419234e+03 -7.352000326323e+03 2.702197204086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 402653184 MDV= 402431839 LenX= 402431839 LenY= 402323814 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= 402652292 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= 610000000 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= 2.27D-14 1.00D-09 XBig12= 3.77D+02 8.21D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.22D+02 2.62D+00. 168 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 3.93D-01 5.27D-02. 168 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.09D-04 5.99D-04. 97 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.58D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.36D-12 8.18D-08. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.21D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 777 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.826 -6.176 238.595 -6.314 -17.253 233.179 420.538 -7.600 420.276 2.347 -52.880 480.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10680.200S Sat Jun 3 03:32:18 2017 -18.80208 -18.75683 -18.75575 -13.98460 -10.02215 -9.95551 -9.94267 -9.93396 -9.93312 -9.91970 -9.91570 -9.91261 -9.91192 -9.91174 -9.90680 -9.90640 -9.90610 -9.90560 -9.90484 -9.90477 -9.90475 -9.90410 -9.90374 -9.90296 -9.89635 -9.89604 -9.89120 -1.00395 -0.92582 -0.92321 -0.83920 -0.78299 -0.77484 -0.74508 -0.70386 -0.69884 -0.68308 -0.67626 -0.67223 -0.67169 -0.65536 -0.61589 -0.59286 -0.57190 -0.56657 -0.54461 -0.54380 -0.53852 -0.52817 -0.52232 -0.50768 -0.48998 -0.46049 -0.45985 -0.45410 -0.43445 -0.43363 -0.42836 -0.41451 -0.41194 -0.41089 -0.40840 -0.40206 -0.39562 -0.39145 -0.38721 -0.37981 -0.37593 -0.37197 -0.36968 -0.36272 -0.35845 -0.35332 -0.35142 -0.34781 -0.33990 -0.33159 -0.32359 -0.32044 -0.31914 -0.31592 -0.30714 -0.30582 -0.30192 -0.29899 -0.29770 -0.29462 -0.28564 -0.28215 -0.26940 -0.26110 -0.25388 -0.23146 -0.22565 -0.22445 -0.22182 -0.21359 -0.19914 -0.16091 -0.05468 -0.04201 -0.03860 -0.03521 -0.02395 0.04897 0.05821 0.07656 0.08198 0.08411 0.09409 0.09563 0.09887 0.10391 0.10542 0.10864 0.10939 0.11494 0.12668 0.12937 0.13128 0.13238 0.13685 0.13940 0.14067 0.14415 0.14775 0.14866 0.15410 0.15509 0.15950 0.16185 0.16225 0.16471 0.16918 0.17312 0.17814 0.18098 0.18347 0.18785 0.18868 0.19213 0.19935 0.20312 0.20580 0.21103 0.21801 0.22195 0.22230 0.22856 0.23566 0.23680 0.23899 0.24285 0.25355 0.25728 0.26022 0.26621 0.27184 0.27475 0.27722 0.27961 0.28123 0.28607 0.29301 0.29651 0.29874 0.30136 0.31219 0.31375 0.31914 0.32638 0.33246 0.33644 0.34208 0.34350 0.34711 0.34947 0.35666 0.35946 0.36410 0.36757 0.36905 0.37060 0.37356 0.37878 0.37966 0.38037 0.39518 0.39847 0.40141 0.40545 0.40914 0.41141 0.41320 0.41771 0.42289 0.42881 0.43416 0.44384 0.44833 0.45223 0.45832 0.46115 0.46709 0.47539 0.47863 0.48141 0.49647 0.50234 0.50775 0.51727 0.52626 0.54018 0.54608 0.55400 0.56077 0.57227 0.58803 0.59567 0.60821 0.61160 0.61496 0.62743 0.62939 0.63533 0.64719 0.65501 0.66666 0.67601 0.71209 0.72979 0.73687 0.74541 0.75806 0.76791 0.79046 0.80799 0.81890 0.82760 0.84388 0.84841 0.86498 0.86835 0.87459 0.88481 0.89332 0.90493 0.91112 0.91611 0.92422 0.92540 0.93688 0.94888 0.96767 0.96975 0.97345 0.98495 0.98868 0.99037 1.00641 1.01873 1.02924 1.03441 1.04610 1.05049 1.05391 1.06305 1.06600 1.08120 1.08837 1.09566 1.10616 1.12097 1.12903 1.13941 1.14880 1.16257 1.17240 1.19394 1.19903 1.20646 1.22182 1.23726 1.24436 1.26656 1.27907 1.28536 1.30343 1.30907 1.32694 1.36966 1.39083 1.40217 1.45617 1.48759 1.50930 1.54937 1.60764 1.71541 1.77370 1.79548 22.31871 22.32555 22.47796 22.49286 22.51177 22.53272 22.55541 22.55990 22.56957 22.58389 22.60331 22.60777 22.61744 22.63573 22.65477 22.67061 22.67175 22.68226 22.68856 22.71128 22.72529 22.77976 22.78640 31.55929 41.52278 41.54106 41.58230 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 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266805 -0.238986 -0.271960 -0.070466 0.105771 -0.474848 -0.516937 -0.394505 -0.390495 0.430139 0.202578 -0.352436 -0.389806 -0.387078 -0.258469 -0.253926 -0.251596 -0.245008 -0.219560 -0.401354 -0.675766 0.478763 -0.401207 -0.379135 -0.226757 -0.227060 -0.234186 0.217887 0.225040 0.224302 0.223423 0.211727 0.195909 0.205865 0.201438 0.194643 0.220489 0.237219 0.242256 0.199748 0.184083 0.224601 0.226092 0.229150 0.228837 0.227105 0.189393 0.187237 0.227718 0.232553 0.211789 0.231383 0.232781 0.225505 0.225083 0.227839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.266805 -0.238986 -0.271960 -0.070466 0.105771 -0.031921 -0.069213 0.013131 0.016808 0.430139 0.202578 0.062696 -0.152587 -0.144821 0.125363 -0.029325 -0.025504 -0.015857 0.236382 -0.024725 -0.003705 0.478763 -0.169824 -0.146354 -0.001252 -0.001978 -0.006347 0.00000 2.34003652e-01 -2.41750475e-01 -1.00179958e+00 3.05825890e+02 -6.17644844e+00 2.38595107e+02 -6.31441443e+00 -1.72527065e+01 2.33179439e+02 -16.6425 -11.1106 -6.8537 -0.0009 -0.0003 0.0005 2.3384 5.7660 13.8819 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 -15.7328 -5.4166 12.2908 23.0490 29.8188 33.5796 54.0177 62.5388 64.5084 80.6727 87.8764 100.1225 108.8578 147.6833 158.8251 166.4318 195.3290 204.5292 236.1865 256.2633 264.8184 278.4984 293.6200 329.2467 332.6274 346.9218 368.4221 378.1516 387.6458 402.7016 402.9162 422.0577 467.2114 479.0644 487.6795 504.7816 523.5260 577.5193 601.5194 616.7675 617.1197 671.6331 695.8487 700.7827 705.5437 747.1420 751.8471 769.0352 779.8609 799.1708 806.0425 811.2608 818.8363 824.2925 848.1621 852.3290 876.4402 900.0178 914.7557 936.0479 946.9607 952.8942 973.5173 973.8649 975.0069 990.9544 991.1536 993.9494 995.1880 1002.2848 1019.1554 1020.8691 1024.0457 1027.9714 1028.6893 1054.1819 1078.3742 1082.1483 1086.0947 1088.7795 1100.5663 1112.1502 1126.7192 1133.8502 1135.3304 1161.4838 1165.7320 1171.7518 1173.1197 1175.2998 1185.2809 1191.3050 1192.1652 1199.2367 1210.2967 1225.0488 1247.8174 1254.3209 1275.5071 1290.8933 1295.8463 1310.8030 1317.5864 1323.4679 1334.8063 1343.5074 1353.0607 1355.5506 1363.9767 1375.8962 1384.6937 1386.6538 1399.8508 1408.3602 1433.1313 1439.0953 1458.3312 1463.2779 1464.1853 1471.2204 1472.9805 1473.7518 1477.3655 1483.0336 1484.9354 1486.4040 1486.6016 1490.1074 1588.6566 1596.8404 1606.0526 1616.8539 1617.9149 2852.9399 2860.0557 2888.9377 2918.1151 2927.2714 2969.1640 2982.2461 2994.7731 3008.8424 3009.3932 3016.2948 3030.4316 3035.3901 3047.3639 3067.8395 3075.8342 3085.7222 3091.4773 3106.6860 3120.2012 3122.5418 3123.1133 3130.8886 3135.2410 3145.2842 3147.0630 3156.0887 3163.4753 3167.2391 3.6651 3.7538 4.9543 3.8255 3.5956 4.2944 4.9602 2.6884 7.6131 4.5298 2.2973 3.1042 3.7596 3.1257 2.9316 5.1505 3.5545 3.3615 3.0905 1.7372 2.6571 4.6124 2.8285 2.6789 3.2033 2.6897 3.1637 2.5613 2.7078 2.7946 2.7659 4.0634 3.6241 3.1398 3.9928 3.2326 3.6099 2.6652 4.2076 6.3753 6.3437 3.9662 3.9053 1.7984 1.9089 3.3786 2.3869 2.9337 2.7067 1.1048 1.5952 1.5026 2.1357 3.2959 1.2534 1.2474 3.0154 2.6027 1.5069 2.1736 2.1920 2.8119 1.5412 1.4475 1.3962 4.5060 5.2067 1.4298 1.3772 2.7849 2.7854 2.2667 2.5691 2.5176 2.8014 2.4241 2.0569 2.3551 1.7485 1.6008 2.4262 2.2454 2.4569 3.0582 1.4950 1.6780 3.0316 1.0580 1.2368 2.0207 1.1114 1.1035 1.1601 1.1178 1.8172 2.5134 1.1374 1.3468 1.2750 1.4031 1.4918 1.2935 1.3528 1.2769 1.3553 1.3247 1.3946 1.3630 1.3593 6.8152 1.5290 5.7766 1.2646 1.4775 2.2002 2.1822 1.0921 1.0412 1.0818 1.1103 1.1304 1.1026 1.1154 1.1068 1.7303 2.3385 1.0687 1.0964 5.8966 6.1654 6.6224 6.2383 9.8632 1.0715 1.0703 1.0699 1.0562 1.0564 1.1056 1.1023 1.0358 1.0606 1.0628 1.0678 1.0844 1.0855 1.0911 1.1066 1.0986 1.0992 1.0986 1.1026 1.0847 1.0845 1.0879 1.0880 1.0921 1.0928 1.0965 1.0953 1.1017 1.0994 0.0005 0.0001 0.0004 0.0012 0.0019 0.0029 0.0085 0.0062 0.0187 0.0174 0.0105 0.0183 0.0262 0.0402 0.0436 0.0841 0.0799 0.0829 0.1016 0.0672 0.1098 0.2108 0.1437 0.1711 0.2088 0.1907 0.2530 0.2158 0.2397 0.2670 0.2646 0.4265 0.4661 0.4246 0.5595 0.4853 0.5829 0.5237 0.8970 1.4289 1.4234 1.0541 1.1141 0.5204 0.5599 1.1112 0.7950 1.0222 0.9699 0.4157 0.6106 0.5826 0.8437 1.3194 0.5312 0.5339 1.3647 1.2422 0.7429 1.1221 1.1581 1.5043 0.8606 0.8088 0.7820 2.6071 3.0137 0.8323 0.8036 1.6483 1.7046 1.3918 1.5874 1.5675 1.7466 1.5872 1.4093 1.6249 1.2152 1.1181 1.7314 1.6363 1.8377 2.3165 1.1354 1.3338 2.4273 0.8559 1.0029 1.6445 0.9199 0.9227 0.9715 0.9472 1.5683 2.2224 1.0435 1.2485 1.2222 1.3776 1.4760 1.3095 1.3837 1.3178 1.4227 1.4088 1.5043 1.4756 1.4900 7.6015 1.7273 6.5443 1.4600 1.7267 2.6624 2.6627 1.3685 1.3135 1.3664 1.4159 1.4451 1.4109 1.4343 1.4343 2.2480 3.0442 1.3915 1.4344 8.7683 9.2626 10.0643 9.6085 15.2117 5.1383 5.1583 5.2609 5.2990 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