Gaussian 09 GINC-KIMIK2097 CBGUSER 000117073 EM64L-G09RevD.01 28-Aug-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 360.3045999999997 1 1 AuxInfo=1/0/N:13,12,24,27,9,17,18,14,15,26,22,23,11,8,19,10,25,16,20,21,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:52SOONNN2N2CCC3CCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;s2s8;s8;s9;s10;s10;s5;s14;s15;s6s17s18;s1s16;s1s5s7;s16;s20;s5;s3s23;s22s25;s3;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s2;s22;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28973.inp" -scrdir="/scratch/" chk=000117073.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117073 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 22 22 23 23 24 24 24 25 26 27 27 27 20 21 11 43 25 27 8 9 10 16 21 24 7 19 21 11 12 28 13 29 30 14 15 31 32 33 34 35 36 37 38 17 39 18 40 20 22 19 41 19 42 23 26 44 25 45 46 47 48 26 49 50 51 52 1.7272 1.7097 1.423 0.9724 1.3638 1.4257 1.4495 1.4493 1.4105 1.3766 1.315 1.4464 1.2714 1.4054 1.3489 1.5267 1.5232 1.0971 1.5193 1.097 1.0965 1.3949 1.3948 1.094 1.0957 1.0954 1.0951 1.096 1.0948 1.0949 1.0942 1.3949 1.0868 1.395 1.0859 1.3894 1.4021 1.3913 1.0868 1.3914 1.0867 1.4018 1.3983 1.0852 1.3995 1.083 1.0948 1.0932 1.0946 1.3946 1.0875 1.0951 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 11 25 8 8 9 16 16 21 7 6 4 4 4 11 11 12 4 4 4 13 13 29 4 4 14 2 2 2 8 8 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 17 10 10 18 5 5 20 14 14 19 15 15 19 6 6 17 1 1 16 1 1 5 16 16 26 20 20 25 5 5 5 46 46 47 3 3 23 22 22 25 3 3 3 50 50 51 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 21 43 27 9 10 10 21 24 24 19 21 11 12 28 12 28 28 13 29 30 29 30 30 14 15 15 8 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 20 22 22 19 41 41 19 42 42 17 18 18 16 23 23 5 7 7 26 44 44 25 45 45 46 47 48 47 48 48 23 26 26 25 49 49 50 51 52 51 52 52 91.9677 107.5941 116.9719 119.1582 120.4161 120.4225 115.0004 122.9557 122.0439 112.1075 112.0868 109.6156 108.7954 109.9802 111.2437 108.7787 108.412 111.18 110.3263 110.7567 109.5073 109.0698 105.8517 119.9858 120.0102 120.004 109.3459 108.7358 107.8652 113.5008 110.3482 106.8693 111.4847 112.8078 109.8601 108.4168 107.3494 106.6649 110.1011 111.2163 111.6401 108.0872 107.5945 108.0571 119.9967 121.03 118.9728 119.9941 121.2024 118.7913 112.7633 126.3158 120.9208 119.7563 119.5368 120.7069 119.7568 119.5361 120.7063 119.7532 119.7546 120.4922 108.8984 129.9619 121.1398 111.3702 123.2835 125.3463 118.131 122.3154 119.5533 117.8436 117.9291 124.2273 109.732 112.7864 109.2066 107.0892 109.5209 108.4459 119.3428 119.5241 121.1331 120.8316 119.1759 119.9925 107.1229 111.6304 111.6363 106.8537 106.8477 112.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 43 43 43 27 27 25 25 25 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 21 21 24 24 16 16 24 24 16 16 16 21 21 21 19 7 7 6 6 4 4 4 12 12 12 28 28 28 4 4 4 11 11 11 28 28 28 4 4 4 29 29 29 30 30 30 4 4 15 15 4 4 14 14 10 10 39 39 10 10 40 40 5 5 22 22 5 5 20 20 14 14 41 41 15 15 42 42 1 1 16 16 16 16 44 44 20 20 45 45 3 3 23 23 1 1 1 1 2 2 2 3 3 3 3 3 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 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 20 20 21 21 11 11 11 25 25 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 16 16 16 16 21 21 21 21 24 24 24 24 24 24 7 19 19 21 21 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 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 26 26 26 26 25 25 25 25 26 26 26 26 16 23 5 7 8 31 32 23 26 50 51 52 11 12 28 11 12 28 13 29 30 13 29 30 14 15 14 15 20 22 20 22 1 7 1 7 46 47 48 46 47 48 21 17 18 1 5 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 23 1 23 26 44 26 44 6 18 6 18 6 17 6 17 25 45 25 45 25 49 25 49 3 26 3 26 22 49 22 49 -0.0156 179.9932 0.0173 179.9673 -57.6019 177.971 62.4225 -0.0385 -179.9986 -179.9799 63.3712 -63.335 118.6619 -119.4933 -0.8898 -60.6894 61.1554 179.7589 99.2309 -139.0718 -22.2062 -81.4178 40.2795 157.1451 -90.648 89.3604 90.0089 -89.9827 0.0022 179.9952 -179.9809 0.0121 -0.0143 -179.9631 179.9689 0.0202 51.3547 170.6489 -68.703 -128.6272 -9.333 111.3151 179.9924 89.9926 -90.0163 90.0693 -89.9878 -58.1776 63.4154 -176.6664 -178.5438 -56.9507 62.9674 62.1085 -176.2984 -56.3803 53.5682 -68.6968 172.4434 174.4173 52.1523 -66.7075 -66.0166 171.7184 52.8586 -175.8077 -56.0251 64.7539 62.0189 -178.1985 -57.4195 -53.3899 66.3927 -172.8283 -179.9948 -0.2395 -0.0033 179.7521 179.9983 1.2879 0.0067 -178.7037 -0.0045 179.9141 -179.7649 0.1537 -0.0023 -179.6883 178.7391 -0.9469 0.0107 -179.9971 -179.9827 0.0094 179.9966 0.2066 -0.0109 -179.8009 180.0 0.0089 0.0823 -179.9087 -179.9966 -0.0055 -0.3143 179.6767 179.9908 -0.0129 0.0005 179.9968 0.0027 -179.9507 179.7987 -0.1547 -179.9681 -0.0088 0.0358 179.9952 179.9665 -0.0805 0.0072 179.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 312 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 52 52 52 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= 23436 NPrTT= 118011 LenC2= 17022 LenP2D= 51599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.83D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00235 0.00319 0.00412 0.00504 0.00593 0.00894 0.01223 0.01353 0.01594 0.01706 0.01830 0.01958 0.01967 0.02080 0.02083 0.02089 0.02097 0.02118 0.02132 0.02138 0.02140 0.02147 0.02154 0.02173 0.02180 0.02189 0.02217 0.02249 0.02357 0.02408 0.03013 0.03173 0.03993 0.04302 0.04364 0.05257 0.05304 0.05492 0.05542 0.05550 0.05755 0.05833 0.05954 0.06329 0.07213 0.07698 0.07838 0.09683 0.10089 0.10772 0.10930 0.12690 0.13463 0.14784 0.15043 0.15428 0.15550 0.15847 0.15955 0.15974 0.15987 0.16002 0.16003 0.16004 0.16013 0.16021 0.16037 0.16058 0.16086 0.16110 0.16195 0.16297 0.16986 0.17259 0.19749 0.20423 0.21996 0.22383 0.22624 0.23183 0.23613 0.23826 0.24341 0.24521 0.24909 0.24985 0.25042 0.25144 0.25594 0.26004 0.26135 0.28973 0.29744 0.30283 0.30614 0.31025 0.31449 0.32336 0.33797 0.33902 0.34041 0.34081 0.34131 0.34172 0.34205 0.34210 0.34245 0.34254 0.34258 0.34273 0.34281 0.34392 0.34407 0.34497 0.34836 0.35053 0.35113 0.35212 0.35238 0.35325 0.35421 0.36013 0.36446 0.36851 0.38476 0.38761 0.39660 0.40604 0.41019 0.42119 0.42367 0.42764 0.43221 0.45450 0.45737 0.46061 0.46172 0.46341 0.46728 0.46943 0.47042 0.48395 0.54695 0.54940 0.56705 0.59783 0.61523 0.63147 0.80207 RFO step: Lambda=-2.28286041D-08. 1 2 0.00074654 0.00000039 0.00000030 0.00000002 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 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 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 3.44121 3.45985 2.77145 1.86871 2.61924 2.78262 2.84471 2.82744 2.59431 2.66925 2.59160 2.79551 2.55860 2.59542 2.55313 2.91775 2.92119 2.08808 2.91623 2.08248 2.08354 2.74964 2.73693 2.09412 2.09726 2.08519 2.08060 2.08683 2.08684 2.08756 2.08675 2.61626 2.06374 2.62020 2.05782 2.68452 2.67718 2.72600 2.06694 2.71883 2.06837 2.65310 2.64446 2.06615 2.68371 2.06445 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2.08683 2.08684 2.08756 2.08674 2.61623 2.06374 2.62022 2.05783 2.68451 2.67718 2.72602 2.06694 2.71881 2.06837 2.65309 2.64446 2.06615 2.68372 2.06445 2.08457 2.07458 2.08448 2.69985 2.06578 2.07541 2.09013 2.09016 1.54339 1.93121 2.07035 1.98562 2.18068 2.11661 2.00769 2.13433 2.14117 2.02946 1.96620 1.95424 2.00738 1.81165 1.98213 1.83250 1.85491 1.97289 1.90382 1.85358 1.94097 1.93567 1.85095 2.10071 2.14020 2.04224 1.84300 1.93852 1.94590 1.95103 1.88699 1.89794 1.92634 1.99999 1.89633 1.88391 1.87916 1.87397 1.91264 1.94499 1.95269 1.87787 1.88901 1.88423 2.12359 2.08973 2.06939 2.11347 2.10067 2.06849 1.97064 2.21313 2.09941 2.10691 2.10489 2.07130 2.11979 2.10832 2.05499 2.20083 2.02204 2.06032 1.94693 2.20796 2.12829 1.95612 2.19138 2.13568 2.06784 2.11884 2.09650 2.04952 2.11038 2.12329 1.91528 1.89087 1.91512 1.91419 1.91349 1.91475 2.17338 1.99989 2.10991 2.11140 2.11408 2.05771 1.83031 1.93542 1.93500 1.91714 1.91717 1.92662 -0.00141 3.14034 0.00070 -3.14005 -3.10876 1.05623 -1.06350 -0.00167 3.13986 -3.14058 1.07425 -1.07241 1.73695 -2.24928 -0.23053 -1.37979 0.91716 2.93592 1.51428 -2.59999 -0.61201 -1.65115 0.51777 2.50575 -2.96485 0.18574 0.20335 -2.92924 -0.00131 3.14022 3.14119 -0.00047 0.00018 3.14097 3.14086 -0.00153 1.05705 -3.13661 -1.04652 -2.08356 0.00596 2.09606 3.13591 -0.01263 3.13088 -0.00809 3.13442 -1.04664 1.06342 -3.13129 2.92692 -1.24620 0.84227 0.90782 3.01788 -1.17683 0.76397 -1.36694 2.82069 3.04756 0.91665 -1.17891 -1.22980 2.92248 0.82693 -3.11025 -1.03377 1.07766 1.02446 3.10095 -1.07081 -1.03078 1.04570 -3.12606 -3.12972 0.04544 0.00336 -3.10466 3.12443 0.01900 -0.00844 -3.11387 0.00408 -3.12376 3.11247 -0.01536 0.00611 -3.12109 3.11219 -0.01502 0.00181 -3.13993 -3.13972 0.00172 3.14067 -0.00072 -0.00100 3.14080 3.13698 -0.00656 -0.01810 3.12154 3.14132 0.00148 -0.01424 3.12910 3.14049 -0.00135 -0.00093 3.14042 -0.00044 3.14158 3.14095 -0.00021 3.14099 -0.00053 -0.00035 3.14131 -3.14030 0.00088 0.00123 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.003557 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.685052e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 22 22 23 23 24 24 24 25 26 27 27 27 20 21 11 43 25 27 8 9 10 16 21 24 7 19 21 11 12 28 13 29 30 14 15 31 32 33 34 35 36 37 38 17 39 18 40 20 22 19 41 19 42 23 26 44 25 45 46 47 48 26 49 50 51 52 1.821 1.8309 1.4666 0.9889 1.386 1.4725 1.5054 1.4962 1.3728 1.4125 1.3714 1.4793 1.354 1.3734 1.3511 1.544 1.5458 1.105 1.5432 1.102 1.1026 1.455 1.4483 1.1082 1.1098 1.1034 1.101 1.1043 1.1043 1.1047 1.1043 1.3845 1.0921 1.3866 1.089 1.4206 1.4167 1.4425 1.0938 1.4387 1.0945 1.404 1.3994 1.0934 1.4202 1.0925 1.1031 1.0978 1.1031 1.4287 1.0932 1.0983 1.106 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 11 25 8 8 9 16 16 21 7 6 4 4 4 11 11 12 4 4 4 13 13 29 4 4 14 2 2 2 8 8 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 17 10 10 18 5 5 20 14 14 19 15 15 19 6 6 17 1 1 16 1 1 5 16 16 26 20 20 25 5 5 5 46 46 47 3 3 23 22 22 25 3 3 3 50 50 51 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 21 43 27 9 10 10 21 24 24 19 21 11 12 28 12 28 28 13 29 30 29 30 30 14 15 15 8 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 20 22 22 19 41 41 19 42 42 17 18 18 16 23 23 5 7 7 26 44 44 25 45 45 46 47 48 47 48 48 23 26 26 25 49 49 50 51 52 51 52 52 88.4297 110.6467 118.6219 113.7681 124.9446 121.2719 115.0325 122.2878 122.6796 116.2796 112.6556 111.9669 115.0157 103.796 113.5651 104.9989 106.2825 113.0376 109.0855 106.2058 111.2064 110.9057 106.0471 120.3618 122.6238 117.0125 105.5942 111.07 111.4915 111.7838 108.1194 108.7438 110.3734 114.5893 108.6514 107.941 107.6665 107.3706 109.5866 111.4394 111.8789 107.5954 108.2328 107.9584 121.6723 119.7355 118.5653 121.0939 120.3578 118.5166 112.9094 126.8035 120.2871 120.7177 120.6005 118.6773 121.4537 120.7997 117.7416 126.0977 115.8544 118.0478 111.5512 126.5067 121.9421 112.0771 125.5564 122.3665 118.4786 121.4004 120.1211 117.4293 120.9152 121.6555 109.736 108.3393 109.7297 109.6746 109.6342 109.7079 124.5268 114.5847 120.8885 120.9744 121.1277 117.8979 104.868 110.8907 110.8659 109.8451 109.8472 110.3883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 43 43 43 27 27 25 25 25 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 21 21 24 24 16 16 24 24 16 16 16 21 21 21 19 7 7 6 6 4 4 4 12 12 12 28 28 28 4 4 4 11 11 11 28 28 28 4 4 4 29 29 29 30 30 30 4 4 15 15 4 4 14 14 10 10 39 39 10 10 40 40 5 5 22 22 5 5 20 20 14 14 41 41 15 15 42 42 1 1 16 16 16 16 44 44 20 20 45 45 3 3 23 1 1 1 1 2 2 2 3 3 3 3 3 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 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 20 20 21 21 11 11 11 25 25 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 16 16 16 16 21 21 21 21 24 24 24 24 24 24 7 19 19 21 21 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 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 26 26 26 26 25 25 25 25 26 26 26 16 23 5 7 8 31 32 23 26 50 51 52 11 12 28 11 12 28 13 29 30 13 29 30 14 15 14 15 20 22 20 22 1 7 1 7 46 47 48 46 47 48 21 17 18 1 5 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 23 1 23 26 44 26 44 6 18 6 18 6 17 6 17 25 45 25 45 25 49 25 49 3 26 3 26 22 49 22 -0.0808 179.9309 0.0436 -179.916 -178.1129 60.5266 -60.9255 -0.0894 179.9075 -179.9481 61.544 -61.4502 99.5274 -128.872 -13.2029 -79.057 52.5436 168.2127 86.7741 -148.9571 -35.0553 -94.5835 29.6853 143.5871 -169.8743 10.6354 11.6415 -167.8488 -0.0692 179.9217 179.9597 -0.0494 0.0048 179.9659 179.9757 -0.0632 60.4964 -179.7843 -60.0284 -119.4724 0.2468 120.0028 179.6832 -0.7121 179.3918 -0.4575 179.5868 -59.9179 60.9786 -179.3597 167.7534 -71.35 48.3117 52.0615 172.958 -67.3803 43.723 -78.3708 161.5641 174.5579 52.4642 -67.601 -70.51 167.3963 47.3311 -178.2169 -59.2412 61.733 58.6817 177.6574 -61.3685 -59.068 59.9078 -179.1181 -179.3508 2.565 0.1674 -177.9169 179.0502 1.1276 -0.4562 -178.3788 0.2349 -178.9815 178.3409 -0.8755 0.3434 -178.8297 178.3033 -0.8697 0.1008 -179.9103 -179.8908 0.0982 179.952 -0.0336 -0.0577 179.9567 179.7501 -0.3558 -1.0187 178.8754 179.972 0.067 -0.8306 179.2645 179.9354 -0.0795 -0.0518 179.9333 -0.0242 179.9991 179.9616 -0.0151 179.9654 -0.0313 -0.0195 179.9837 -179.9268 0.0505 0.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.3045999999997 AuxInfo=1/0/N:13,12,24,27,9,17,18,14,15,26,22,23,11,8,19,10,25,16,20,21,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:52SOONNN2N2CCC3CCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;s2s8;s8;s9;s10;s10;s5;s14;s15;s6s17s18;s1s16;s1s5s7;s16;s20;s5;s3s23;s22s25;s3;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s2;s22;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5839138 0.0533525 0.0513164 -14.18662 -14.08675 -10.14778 -10.09448 -10.08996 -10.08186 -10.07318 -10.04769 -10.04549 -10.04105 -10.04062 -10.03413 -10.03094 -10.02029 -10.01639 -10.00909 -10.00816 -10.00523 -10.00168 -9.99835 -9.96268 -9.95501 -7.88155 -5.90342 -5.89770 -5.89226 -1.14434 -1.10897 -1.10139 -1.02543 -0.95719 -0.95429 -0.93428 -0.90197 -0.86598 -0.83139 -0.81869 -0.80699 -0.80026 -0.78723 -0.78041 -0.75995 -0.73061 -0.71239 -0.69831 -0.69301 -0.67720 -0.66332 -0.65793 -0.64171 -0.62207 -0.61684 -0.61012 -0.60570 -0.59340 -0.57223 -0.56074 -0.55808 -0.54418 -0.53992 -0.53471 -0.53325 -0.52837 -0.51445 -0.50844 -0.50298 -0.49747 -0.49523 -0.48813 -0.48536 -0.48020 -0.47791 -0.47562 -0.46518 -0.46212 -0.45573 -0.45140 -0.44605 -0.44118 -0.42961 -0.42340 -0.42258 -0.41518 -0.40917 -0.40353 -0.40251 -0.39337 -0.39173 -0.37606 -0.35619 -0.35382 -0.34487 -0.33128 -0.32252 -0.30967 -0.29778 -0.25156 -0.24719 -0.21079 -0.17103 -0.14248 -0.13790 -0.13662 -0.13372 -0.06794 -0.04825 -0.04374 -0.03876 -0.02967 -0.01959 -0.01020 -0.00633 -0.00362 0.00196 0.00289 0.01157 0.02094 0.02514 0.02859 0.03165 0.03892 0.04237 0.04603 0.04868 0.05473 0.05761 0.06326 0.06946 0.07114 0.07410 0.07542 0.07808 0.08185 0.08366 0.08604 0.08778 0.09872 0.10076 0.10809 0.11193 0.11327 0.11565 0.11991 0.12106 0.12855 0.13002 0.13253 0.13972 0.14321 0.15381 0.15776 0.15970 0.16846 0.17525 0.17953 0.18288 0.18446 0.18927 0.19369 0.19583 0.20055 0.20597 0.20965 0.21631 0.22040 0.22187 0.22443 0.22582 0.22710 0.23195 0.23584 0.24410 0.24829 0.25084 0.25716 0.26276 0.26606 0.26706 0.27021 0.27790 0.28510 0.29235 0.29531 0.29862 0.30149 0.30837 0.30943 0.31418 0.31691 0.32394 0.32933 0.33379 0.34164 0.34634 0.35317 0.35592 0.35963 0.36649 0.37784 0.38189 0.39082 0.39384 0.40182 0.40763 0.41616 0.42518 0.43386 0.44152 0.45003 0.45176 0.47126 0.48000 0.48643 0.50028 0.51038 0.51968 0.52156 0.52998 0.55452 0.55624 0.56140 0.56932 0.57687 0.59308 0.59482 0.60028 0.60582 0.64300 0.64935 0.66915 0.67798 0.68316 0.69045 0.70561 0.71249 0.72255 0.75084 0.75610 0.76660 0.77406 0.78294 0.79848 0.80267 0.81065 0.83398 0.83655 0.84568 0.86572 0.87488 0.88460 0.88865 0.89982 0.90373 0.91867 0.93167 0.93640 0.94274 0.95501 0.96461 0.96817 0.97608 0.98151 0.98646 0.99340 1.00302 1.01874 1.02178 1.02690 1.03915 1.04301 1.06516 1.06757 1.08032 1.10305 1.10713 1.12015 1.14711 1.15136 1.16387 1.19930 1.20154 1.27996 1.29596 1.32481 1.33517 1.34541 1.36171 1.36479 1.43197 1.45512 1.62642 1.71568 4.93939 4.97678 5.10421 7.39250 22.14973 22.23567 22.34437 22.40312 22.40696 22.42395 22.42856 22.45357 22.46101 22.47575 22.48662 22.52648 22.53895 22.55481 22.58558 22.59220 22.59383 22.63234 22.66767 22.71699 31.32038 31.35284 31.39932 31.49061 41.42108 41.45648 191.67925 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 1 -4.7551 0.2738 -0.9826 4.8633 -10.2168 -141.6398 -162.8784 -2.7093 -0.5039 -6.8579 94.6949 -36.7281 -57.9667 -2.7093 -0.5039 -6.8579 -13.4371 -28.4983 15.5882 -104.7675 122.4741 -55.6949 27.9313 -17.3653 10.7254 38.3880 -15721.8906 -1736.4093 -863.8519 -1201.3499 120.8301 187.1206 -17.8434 -32.4593 31.0623 -3633.4571 -3924.8471 -433.4204 -111.1514 -19.0357 0.6285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3045999999997 AuxInfo=1/0/N:13,12,24,27,9,17,18,14,15,26,22,23,11,8,19,10,25,16,20,21,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:52SOONNN2N2CCC3CCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;s2s8;s8;s9;s10;s10;s5;s14;s15;s6s17s18;s1s16;s1s5s7;s16;s20;s5;s3s23;s22s25;s3;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s2;s22;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5572374 0.0488052 0.0461234 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= 296 296 296 296 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 118011 LenC2= 16432 LenP2D= 49601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.70D-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= 294 295 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1542.15635589857 -1539.46578455279 2.690571345781 -1540.31422505611 -0.848440503320 -1542.24354088389 -1.929315827781 -1542.64726022585 -0.403719341963 -1542.62292072528 0.024339500571 -1542.62525577902 -0.002335053732 -1541.77034598830 0.854909790717 -1542.68400264725 -0.913656658949 -1542.17615021965 0.507852427601 -1542.61657287953 -0.440422659888 -1542.68563842193 -0.069065542395 -1542.68622446718 -0.000586045250 -1542.68610763621 0.000116830969 -1542.68624019369 -0.000132557479 -1542.68625705984 -0.000016866151 -1542.68631421070 -0.000057150854 -1542.68597756128 0.000336649411 -1542.68627596068 -0.000298399396 -1542.68631452396 -0.000038563276 -1542.68631255199 0.000001971964 -1542.68631473335 -0.000002181358 -1542.68631482479 -0.000000091441 -1542.68631482584 -0.000000001046 -1542.68631482668 -0.000000000840 -1542.68631482672 -0.000000000039 -1542.68631482677 -0.000000000057 -1542.68631483 27 1.538489508346e+03 -8.574255251858e+03 3.000488403319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803424. IVT= 345998 IEndB= 345998 NGot= 2818572288 MDV= 1362574345 LenX= 1362574345 LenY= 1362466320 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87081902e+00 1.07733638e-01 -3.86567445e-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 16 8 8 7 7 7 7 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 0.013238489 0.067135570 -0.022886141 -0.012917814 -0.021494428 0.020235862 -0.013517425 -0.024294364 0.009079508 0.018513114 -0.004791174 0.010231804 0.009267518 -0.027823364 0.004109674 0.017595628 0.015976191 0.041904942 -0.000726351 -0.013563284 -0.038342884 -0.018640207 0.007717070 -0.013102810 -0.001606828 0.000926448 0.008718532 0.008382856 -0.000249196 -0.001280388 0.008659809 -0.001454705 -0.018028417 0.006166778 0.002901025 -0.018594141 0.004929275 0.010913078 0.005996079 -0.002758638 0.010352149 -0.001694412 -0.001874469 -0.010492619 0.006858097 -0.021396672 -0.022835319 0.007970443 -0.004893871 0.015401080 -0.002402520 -0.004007042 -0.012209479 0.005970134 0.015956187 0.000435938 0.000686936 -0.031330015 -0.005013167 0.003938822 -0.010575112 0.005153989 -0.009752267 -0.010239639 -0.001605909 0.001203490 0.026735735 0.008377194 -0.005189858 0.002451542 -0.020223885 0.007229328 -0.001813494 0.023200986 -0.007483059 0.004218711 -0.024858225 0.007810123 -0.019828795 0.017583380 -0.004131911 0.005248795 0.000742364 0.005486425 -0.003632857 -0.002947067 0.006056193 0.003998511 -0.004481101 -0.003799720 -0.005230134 0.001335131 0.004029407 0.002421446 0.002518230 -0.013373703 0.001370502 0.004291729 0.001874108 -0.006054343 -0.001066784 0.000921541 0.003107125 -0.000428730 -0.007225029 0.004504515 0.003427911 0.005475055 0.003015806 0.002312546 -0.005193422 -0.005971709 0.002267305 0.001361963 0.004377012 0.002768915 -0.001810594 0.007306747 -0.003985076 -0.001034372 -0.004447283 0.004512588 -0.000679149 -0.004021507 -0.004745359 0.002621679 0.015332425 -0.003212519 0.005398851 0.001623660 -0.004638391 0.001498103 -0.004924059 0.003981860 -0.000967302 -0.003404680 -0.003822910 -0.001510193 0.003081065 0.004653169 -0.001985599 -0.000146614 -0.003050638 0.005354507 -0.004709445 -0.000519654 0.000601891 -0.004118248 -0.003403695 0.001438918 0.005329741 0.002880496 -0.005683173 0.005954258 0.005444699 0.002088647 0.067135570 0.011962674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1542.80948567695 -1542.80949652714 -0.000010850184 -1542.80949564546 0.000000881675 -1542.80949659570 -0.000000950238 -1542.80949661374 -0.000000018045 -1542.80949662691 -0.000000013163 -1542.80949662749 -0.000000000588 -1542.80949662761 -0.000000000115 -1542.80949662757 0.000000000036 -1542.80949663 9 1.536222892716e+03 -8.418842273620e+03 2.925035654202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803424. IVT= 345998 IEndB= 345998 NGot= 2818572288 MDV= 1362574345 LenX= 1362574345 LenY= 1362466320 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= 53956 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 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74107 1.22729 0.97847 1.00522 1.10787 0.85170 1.79136 1.79960 1.80640 0.21083 0.20919 0.20824 0.62406 0.73511 0.81894 0.20870 0.45747 0.73952 1.13227 0.85956 0.94307 0.89377 1.05445 1.24474 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74113 1.22720 0.97974 1.00500 1.10933 0.86551 1.79029 1.80219 1.80083 0.21154 0.20967 0.20986 0.60163 0.75415 0.73710 0.30349 0.66502 0.62449 1.13233 0.85954 0.94176 0.91705 1.31130 1.03373 1.09806 0.49957 0.30917 0.35395 1.13234 0.85934 0.94792 0.90090 1.09133 1.18050 1.15606 0.29530 0.35188 0.32640 1.15925 0.83094 0.82348 0.75276 0.96103 1.01881 1.06493 0.00528 0.21062 0.29479 1.15919 0.83099 0.82905 0.71227 0.98218 1.05618 1.04294 0.06763 0.25006 0.21786 1.15996 0.82998 0.90469 0.84053 0.96441 0.92067 0.95498 0.04736 0.23141 0.21647 1.15978 0.83020 0.89094 0.77335 0.91510 0.98296 1.00104 0.05315 0.23950 0.22377 1.17438 0.81407 0.73589 0.56384 0.85942 0.85476 0.87129 0.14031 0.03678 0.04181 1.17433 0.81420 0.73634 0.65472 0.93163 0.83321 0.86901 0.21487 0.12261 0.07557 1.17445 0.81404 0.77359 0.34712 0.84901 0.84347 0.86115 -0.07867 0.02408 -0.04539 1.17441 0.81421 0.74333 0.63369 0.93639 0.74428 0.90137 0.19489 0.05231 0.12315 1.17420 0.81432 0.72163 0.72204 0.93764 0.84747 0.93681 0.19883 0.11523 0.23438 1.17423 0.81439 0.72524 0.68775 0.92776 0.92776 0.85813 0.20960 0.21372 0.11192 1.17434 0.81402 0.75109 0.55163 0.92599 0.83883 0.86209 0.02678 0.19168 0.17028 1.17431 0.81407 0.75181 0.50606 0.93275 0.84681 0.85951 0.04631 0.18145 0.15536 1.17428 0.81401 0.76119 0.27009 0.83654 0.88360 0.88790 -0.16169 -0.02386 -0.07270 1.17439 0.81398 0.75606 0.56945 0.93899 0.81461 0.85222 0.04962 0.17172 0.15298 1.17443 0.81394 0.75784 0.59015 0.93570 0.81123 0.85038 0.07705 0.18595 0.17288 1.17434 0.81404 0.76960 0.36068 0.85892 0.85996 0.87906 0.00106 0.09051 0.04647 1.17435 0.81385 0.73382 0.75096 0.87794 0.85736 0.86476 0.03822 0.15446 0.12704 1.17448 0.81406 0.78099 0.44521 0.88029 0.82734 0.82893 0.06542 0.18583 0.17771 1.17433 0.81410 0.75052 0.53506 0.90143 0.85602 0.87332 -0.01979 0.20561 0.19730 1.17425 0.81410 0.74182 0.55001 0.88427 0.87797 0.89117 0.03550 0.21523 0.20736 1.17423 0.81435 0.73640 0.73139 0.99264 0.86566 0.84033 0.21814 0.13873 0.12547 1.17448 0.81402 0.77971 0.31142 0.80184 0.85517 0.86786 -0.01131 0.04932 0.01705 1.17436 0.81408 0.75245 0.56730 0.95011 0.82858 0.84168 0.11401 0.15689 0.14100 1.17435 0.81430 0.75016 0.69817 0.98754 0.83830 0.80944 0.23385 0.12046 0.10815 0.51471 0.22810 0.51624 0.24608 0.50895 0.19660 0.51568 0.27330 0.51218 0.27110 0.50712 0.24674 0.51243 0.26453 0.50738 0.25081 0.50649 0.24938 0.50935 0.26366 0.51015 0.26010 0.51482 0.23236 0.51786 0.24490 0.50960 0.21721 0.50971 0.22178 0.48378 0.14764 0.51216 0.22121 0.51024 0.21585 0.50682 0.23248 0.50442 0.21011 0.50687 0.23278 0.50734 0.21582 0.51029 0.22205 0.51049 0.25622 0.51048 0.25618 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 S O O N N N N 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 0.361837 -0.456447 -0.241957 -0.121897 -0.148343 -0.070457 -0.069783 -0.092534 -0.426488 0.437144 -0.318044 -0.702560 -0.650495 -0.306722 -0.268431 0.630618 -0.294015 -0.369538 0.145357 -0.392759 -0.180266 -0.287910 -0.391675 -0.637328 0.340442 -0.340466 -0.534735 0.257181 0.237678 0.294452 0.211019 0.216722 0.246134 0.223039 0.241812 0.244127 0.226991 0.229755 0.252822 0.237239 0.273186 0.268507 0.368587 0.266636 0.273910 0.260703 0.285469 0.260351 0.276834 0.267662 0.233291 0.233348 1.00000 1.14908197e+00 1.29519149e-01 2.19640995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9207 0.3292 0.5583 2.9917 9.1848 -149.5625 -136.7845 -0.2277 4.9328 -19.2868 101.5722 -57.1751 -44.3971 -0.2277 4.9328 -19.2868 126.0811 -11.4823 2.7132 -13.0164 -120.6341 170.4546 37.4645 11.2692 -13.5082 54.3352 -18095.4292 -1142.6318 -1406.9005 484.0009 -307.7410 -50.0073 347.6451 216.6346 369.3146 -3995.4745 -3479.6860 -383.7148 -436.5645 14.4662 75.6108 0 -1542.8094966 6.881E-9 1.182E-5 75.5164607,-42.5083243,-33.0081365,-0.1692826,3.6673913,-14.3392524 C01 [X(C20H25N4O2S1)] 1.0999269 0.0525728 0.0853063 @ 0.000005416 0.000001812 -0.000002417 -0.000013651 -0.000038915 0.000045077 -0.000002614 0.000000254 0.000011485 0.000019115 -0.000018644 0.000051681 -0.000012360 -0.000010554 -0.000022431 0.000013501 -0.000007108 0.000009710 0.000003838 0.000008007 -0.000008094 -0.000042456 0.000039220 -0.000027274 0.000012357 0.000017212 -0.000031804 -0.000002109 -0.000017818 0.000004623 0.000020925 0.000040295 -0.000007577 0.000009941 -0.000004212 0.000005028 0.000000098 -0.000008781 0.000013792 -0.000020838 0.000009759 -0.000007937 0.000008585 0.000004907 0.000010665 0.000006697 -0.000000427 0.000003754 0.000012546 0.000007175 -0.000004846 -0.000004446 0.000008050 -0.000001044 -0.000007296 -0.000002620 0.000005338 -0.000007109 0.000006771 -0.000002739 -0.000003754 -0.000000017 0.000022063 -0.000000209 -0.000004118 -0.000007949 -0.000000715 -0.000002339 0.000002968 -0.000001580 0.000007916 0.000007528 0.000004543 0.000004018 -0.000009958 -0.000000592 -0.000003307 -0.000001548 0.000003819 0.000006553 -0.000011197 0.000008373 -0.000003464 0.000004411 -0.000005029 -0.000007211 -0.000002566 0.000000128 -0.000003719 0.000005323 0.000000685 0.000006520 0.000001274 -0.000007826 0.000001221 0.000000489 -0.000002280 0.000000458 0.000001582 -0.000002339 -0.000004358 0.000006144 -0.000001716 0.000000428 0.000008877 0.000000721 -0.000002121 -0.000001856 0.000001327 0.000000103 -0.000001287 0.000002025 0.000002222 0.000000574 0.000005499 -0.000007794 -0.000002248 0.000002037 -0.000013037 -0.000010375 -0.000001375 -0.000006613 -0.000003769 0.000000017 0.000001506 0.000000568 -0.000001201 -0.000000302 -0.000034222 -0.000000954 -0.000001410 -0.000001496 0.000000410 0.000001990 -0.000002114 0.000006545 -0.000000193 -0.000002016 -0.000001872 -0.000009800 -0.000009558 -0.000002500 -0.000000287 -0.000001614 0.000000794 -0.000001981 -0.000004436 -0.000000239 0.000001257 -0.000000169 -0.000002232 0.000002368 0.000000091 -0.000000649 0.000001124 0.000001497 360.3045999999997 AuxInfo=1/0/N:13,12,24,27,9,17,18,14,15,26,22,23,11,8,19,10,25,16,20,21,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:52SOONNN2N2CCC3CCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;s2s8;s8;s9;s10;s10;s5;s14;s15;s6s17s18;s1s16;s1s5s7;s16;s20;s5;s3s23;s22s25;s3;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s2;s22;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000117073 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H25N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3045999999997 1 1 AuxInfo=1/0/N:13,12,24,27,9,17,18,14,15,26,22,23,11,8,19,10,25,16,20,21,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:52SOONNN2N2CCC3CCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;s2s8;s8;s9;s10;s10;s5;s14;s15;s6s17s18;s1s16;s1s5s7;s16;s20;s5;s3s23;s22s25;s3;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s2;s22;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1983.inp" -scrdir="/scratch/" chk=000117073-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117073 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000041 0.069850 0.024007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.139438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2414.7742701547 328 760 328 102 102 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 52 52 52 1.00e+00 60 F C20H25N4O2S(1+) 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 0 360.3045999999997 AuxInfo=1/0/N:13,12,24,27,9,17,18,14,15,26,22,23,11,8,19,10,25,16,20,21,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:52SOONNN2N2CCC3CCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;s2s8;s8;s9;s10;s10;s5;s14;s15;s6s17s18;s1s16;s1s5s7;s16;s20;s5;s3s23;s22s25;s3;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s2;s22;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5572374 0.0488052 0.0461234 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= 23436 NPrTT= 118011 LenC2= 16432 LenP2D= 49601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.70D-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= 291 294 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1542.36020797800 -1542.21330897896 0.146898999039 -1542.07745135745 0.135857621515 -1541.96273605836 0.114715299087 -1542.64778712086 -0.685051062502 -1542.38689721040 0.260889910468 -1542.78415878234 -0.397261571943 -1542.79562705353 -0.011468271192 -1542.80640075439 -0.010773700856 -1542.80893814404 -0.002537389651 -1542.80921986190 -0.000281717860 -1542.80925653368 -0.000036671777 -1542.80926543458 -0.000008900905 -1542.80955524410 -0.000289809516 -1542.80954091305 0.000014331043 -1542.80955596622 -0.000015053167 -1542.80955612161 -0.000000155384 -1542.80955644098 -0.000000319372 -1542.80955646323 -0.000000022251 -1542.80955646483 -0.000000001603 -1542.80955646537 -0.000000000536 -1542.80955646537 -0.000000000005 -1542.80955647 22 1.536222665818e+03 -8.418841859662e+03 2.925035367224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803968. IVT= 346542 IEndB= 346542 NGot= 2818572288 MDV= 1362573801 LenX= 1362573801 LenY= 1362465776 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473472964. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.36D+04 1.14D+02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 4.33D+03 9.89D+00. 156 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 9.41D+00 2.28D-01. 156 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.61D-03 8.08D-03. 102 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 9.23D-07 9.37D-05. 14 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 6.33D-11 7.11D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 7.85D-15 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 742 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 469.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1004.901 1.956 260.655 -9.429 7.036 144.033 2959.828 -64.856 523.591 -31.314 24.474 223.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4999.900S 2017-08-28T21:38:27.000+02:00 -88.23503 -18.89265 -18.85786 -14.19619 -14.15705 -14.14933 -14.14265 -10.11718 -10.07842 -10.07562 -10.06833 -10.05857 -10.05333 -10.04977 -10.04594 -10.04573 -10.03572 -10.03269 -10.02551 -10.02265 -10.02211 -10.02210 -10.02133 -10.01799 -10.01305 -9.99156 -9.98429 -7.83550 -5.85761 -5.85342 -5.84605 -1.07061 -1.06379 -1.02893 -1.02714 -0.99044 -0.90493 -0.89692 -0.86672 -0.84642 -0.82261 -0.80211 -0.79610 -0.79120 -0.77643 -0.76506 -0.74603 -0.72639 -0.71988 -0.68473 -0.67877 -0.66515 -0.65478 -0.65202 -0.62885 -0.62038 -0.58970 -0.57883 -0.57302 -0.56367 -0.56011 -0.55143 -0.54575 -0.53807 -0.52629 -0.51841 -0.51330 -0.50691 -0.50396 -0.50389 -0.49364 -0.48749 -0.48444 -0.48125 -0.47661 -0.47557 -0.46829 -0.46763 -0.46430 -0.46369 -0.44972 -0.44557 -0.44042 -0.43310 -0.43000 -0.42248 -0.42034 -0.41966 -0.41142 -0.40730 -0.40085 -0.38915 -0.38074 -0.37789 -0.37702 -0.35584 -0.34516 -0.32509 -0.31930 -0.30782 -0.30065 -0.28270 -0.23636 -0.15274 -0.14752 -0.14370 -0.12698 -0.12221 -0.10456 -0.07661 -0.06050 -0.04421 -0.02932 -0.02258 -0.02092 -0.01676 -0.01308 -0.00543 -0.00333 0.00613 0.00757 0.01546 0.01585 0.02162 0.02623 0.02953 0.03039 0.03181 0.03891 0.04282 0.04640 0.05247 0.05723 0.06327 0.06347 0.07012 0.07961 0.08160 0.08501 0.08736 0.08775 0.09038 0.09299 0.09422 0.09973 0.10151 0.10483 0.10546 0.11340 0.11726 0.12644 0.13174 0.14374 0.14642 0.14790 0.15956 0.16473 0.16631 0.17292 0.17566 0.18530 0.18568 0.18751 0.18999 0.19639 0.20080 0.20222 0.20690 0.21160 0.21617 0.21957 0.22566 0.22758 0.23473 0.23982 0.24316 0.24618 0.24654 0.25142 0.25269 0.26658 0.26955 0.27098 0.27237 0.27663 0.27925 0.28639 0.28890 0.29369 0.29429 0.30592 0.31055 0.31318 0.31853 0.31929 0.32097 0.32657 0.32716 0.33276 0.33680 0.34646 0.35189 0.35667 0.36658 0.37036 0.37782 0.38234 0.39620 0.39957 0.40660 0.41216 0.41889 0.43840 0.45680 0.46220 0.46626 0.48225 0.49160 0.49249 0.51090 0.51347 0.51819 0.53728 0.54281 0.54391 0.55358 0.55846 0.56870 0.57763 0.58328 0.59743 0.60283 0.62086 0.64757 0.66850 0.68696 0.69224 0.69853 0.71037 0.73106 0.74445 0.75915 0.76960 0.78314 0.78923 0.80009 0.82016 0.82444 0.83281 0.83762 0.85025 0.85415 0.86849 0.87606 0.89019 0.89712 0.90705 0.91337 0.91939 0.93017 0.93740 0.94119 0.95936 0.96348 0.96801 0.98355 0.98838 0.99396 1.00097 1.00676 1.01921 1.02117 1.02946 1.03123 1.03977 1.05464 1.06418 1.07457 1.08409 1.10377 1.10693 1.14504 1.16257 1.18378 1.20024 1.20182 1.22483 1.27298 1.31133 1.35382 1.36061 1.37990 1.39767 1.42972 1.49776 1.56377 1.70220 4.98206 5.01420 5.13325 7.38860 22.17319 22.18369 22.32927 22.39043 22.42366 22.42783 22.42886 22.43842 22.45183 22.46999 22.47264 22.50201 22.50438 22.52898 22.53591 22.55478 22.60899 22.62510 22.66624 22.66985 31.37016 31.39557 31.44069 31.46772 41.38276 41.46258 191.65943 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 S O O N N N N 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 0.361862 -0.456433 -0.241955 -0.121934 -0.148225 -0.070442 -0.069704 -0.092526 -0.426765 0.437249 -0.318114 -0.702556 -0.650505 -0.306763 -0.268494 0.630580 -0.294088 -0.369481 0.145456 -0.392776 -0.180597 -0.287841 -0.391647 -0.637387 0.340488 -0.340523 -0.534720 0.257184 0.237765 0.294531 0.211063 0.216746 0.246120 0.223033 0.241804 0.244139 0.227017 0.229774 0.252858 0.237257 0.273203 0.268495 0.368583 0.266646 0.273921 0.260719 0.285487 0.260362 0.276844 0.267660 0.233285 0.233348 1.00000 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 S O O N N N N C C C C C C C C C C C C C C C C C C C C 0.361862 -0.087850 -0.241955 -0.121934 -0.148225 -0.070442 -0.069704 0.164658 0.105531 0.437249 0.109695 0.008402 0.050425 -0.053904 -0.031237 0.630580 -0.020885 -0.100986 0.145456 -0.392776 -0.180597 -0.021195 -0.117727 0.169180 0.340488 -0.063679 0.199573 1.00000 1.10035161e+00 -3.90011140e-02 8.44490607e-02 1.00490139e+03 1.95633041e+00 2.60655332e+02 -9.42873830e+00 7.03649937e+00 1.44033327e+02 -8.7398 -2.2447 -0.0016 -0.0013 -0.0008 3.6294 15.5538 21.4174 30.6727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6802 21.2939 30.6664 44.1666 60.1836 68.2557 78.7614 85.4079 95.0271 118.4320 124.1069 134.4608 141.3049 144.6714 154.7740 178.4653 183.8324 197.3008 216.7995 221.4221 233.2694 235.0249 256.6923 265.2466 291.3239 299.3677 308.1199 345.7412 356.3917 373.4692 392.4243 403.9839 410.5032 436.9161 443.5996 451.0029 471.9049 491.7951 497.0124 499.8405 509.9643 556.4047 574.6321 579.8739 591.5500 607.1070 621.1066 634.5088 680.0609 715.8765 723.7359 751.0853 783.0401 792.8217 797.9306 818.2872 841.3188 845.1807 846.0893 864.4742 872.7213 897.8263 936.6397 940.0009 958.1523 973.6607 977.1335 979.3725 987.6137 988.6743 1008.6887 1027.1744 1056.6216 1081.8992 1096.4100 1110.9134 1111.6948 1122.6434 1122.9483 1126.2670 1138.5902 1140.3471 1155.7190 1157.4770 1171.1450 1191.1875 1213.3242 1225.9580 1230.1332 1266.4214 1272.8123 1298.9653 1309.2272 1312.7857 1324.0133 1334.6291 1347.0096 1353.9479 1372.6385 1391.5638 1394.0728 1397.5683 1412.1355 1415.7559 1433.5751 1439.7401 1440.8468 1465.0944 1467.2958 1468.9232 1470.1790 1471.9073 1477.6498 1478.4899 1479.2749 1481.6464 1484.3647 1488.5640 1507.9343 1518.2458 1525.4815 1544.2599 1576.3787 1612.7786 1628.1662 2964.8733 2976.1441 2990.4778 3006.7121 3009.6188 3017.4100 3038.2007 3039.8693 3072.4044 3077.7599 3094.2717 3097.0223 3101.9959 3103.5283 3115.9125 3147.3664 3151.2390 3162.4214 3165.0259 3165.6283 3178.2882 3186.8842 3187.2634 3213.6015 3588.8996 4.7313 4.8416 5.6523 6.6509 4.2642 3.1303 3.3476 3.6730 3.0782 3.4785 3.9463 3.4544 2.5304 1.7171 1.1951 3.3921 2.7145 3.7026 1.0961 2.3369 2.1762 2.6734 3.1687 3.0184 1.4804 2.5768 3.3210 3.4240 4.2756 6.4163 3.5837 5.1328 5.6738 3.2622 4.6736 3.8347 3.8570 6.1834 3.2934 5.5408 4.8859 3.6281 4.8382 3.5579 3.9220 4.5513 6.6658 5.3607 6.3331 6.0973 4.0731 4.6337 4.9446 1.2065 1.2695 1.4077 2.4004 3.2690 1.5583 2.1442 4.8799 2.3652 1.6525 1.8343 1.3395 2.8788 1.3608 6.0488 2.2343 1.9073 7.1753 3.0557 3.2423 2.0307 1.8917 1.8204 1.2578 1.3965 1.8203 1.7203 1.6672 1.5532 1.9170 1.5792 1.6281 1.2882 1.1953 1.6914 2.0251 1.3042 1.9404 2.1594 1.2608 1.7177 3.9043 1.4629 2.7195 1.7593 3.2415 3.8730 1.3140 1.2750 1.2713 1.6053 1.4415 1.7052 2.0709 1.3532 1.1258 1.0488 1.0733 1.0496 1.1431 2.1144 1.0806 1.0437 1.0955 3.2082 2.2102 3.4294 1.9365 2.3821 7.8761 6.5546 6.5026 1.0558 1.0327 1.0360 1.0377 1.0346 1.0999 1.0774 1.0755 1.1050 1.1009 1.0993 1.0992 1.1032 1.1037 1.0990 1.1004 1.1003 1.0913 1.0875 1.0894 1.0923 1.0961 1.0973 1.0929 1.0669 0.0006 0.0013 0.0031 0.0076 0.0091 0.0086 0.0122 0.0158 0.0164 0.0287 0.0358 0.0368 0.0298 0.0212 0.0169 0.0637 0.0540 0.0849 0.0304 0.0675 0.0698 0.0870 0.1230 0.1251 0.0740 0.1361 0.1858 0.2411 0.3200 0.5273 0.3252 0.4936 0.5633 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49.6389 11.6639 0.5012 6.4748 19.9181 11.6340 6.9099 1.4805 9.4260 0.6731 5.8285 15.9033 49.8741 26.0896 7.8663 1.3584 1.3869 0.5267 8.6267 6.1873 3.6511 5.2537 3.6029 1.3170 60.6801 2.0063 1.8088 108.0732 1.8303 4.2755 34.1435 69.3550 53.2323 42.6309 6.2498 3.5601 0.5712 1.4795 44.3738 0.0684 2.8431 0.9895 91.4383 38.6321 22.4988 7.6895 6.3710 4.9234 78.1059 88.4343 20.7338 0.0305 1.6656 8.2374 59.9588 19.1138 34.8537 15.2457 55.8413 53.4073 624.3676 103.7755 22.6740 130.5269 260.3314 276.0530 266.5596 14.9960 42.6610 665.4884 206.7412 634.6668 11.0412 494.6959 26.1082 7.0694 19.8088 14.7692 13.7141 70.0563 102.4481 1.2408 17.3194 63.1364 14.2945 4.5555 19.0088 7.4901 43.5122 7.7956 20.5504 15.0882 38.2158 18.8891 20.3454 59.9172 118.5215 3.2386 973.9461 338.5459 40.3659 61.7673 23.8918 14.7902 26.4097 28.8718 31.5003 37.7502 32.8866 17.3460 35.2193 35.0559 7.7152 11.2421 22.8430 16.7493 1.8598 0.4515 0.2019 1.5117 3.8217 12.0168 1.3292 14.0492 17.4306 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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