Gaussian 09 GINC-KIMIK2033 CBGUSER 000233131 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.3052999999997 0 1 AuxInfo=1/0/N:27,26,12,19,20,22,23,13,14,15,16,25,18,17,24,21,11,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:48SOO1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s6;s6;s2s7;s2s8;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s15s19;s16s20;s21;s18s24;s21;s24;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20839.inp" -scrdir="/scratch/" chk=000233131.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000233131 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 32 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 27 27 27 3 4 5 11 9 10 6 12 7 8 28 9 13 10 14 15 16 17 18 29 30 31 19 32 20 33 22 34 23 35 21 36 25 37 22 38 23 39 24 26 40 41 25 27 42 43 44 45 46 47 48 1.4557 1.4465 1.7358 1.7296 1.3957 1.3875 1.4913 1.4849 1.516 1.5141 1.1308 1.4018 1.4038 1.4027 1.404 1.4047 1.4061 1.3981 1.3956 1.1068 1.1071 1.1027 1.3946 1.0941 1.3953 1.092 1.3919 1.0876 1.3917 1.0878 1.4001 1.0953 1.3969 1.0965 1.4034 1.0877 1.4031 1.0874 1.4153 1.4946 1.0899 1.09 1.4027 1.4935 1.0888 1.0984 1.0991 1.0998 1.0999 1.098 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 6 5 5 5 7 7 8 6 6 9 6 6 10 2 2 7 2 2 8 1 1 17 5 5 5 29 29 30 7 7 19 8 8 20 9 9 22 10 10 23 11 11 21 11 11 25 13 13 22 14 14 23 17 17 24 15 15 19 16 16 20 21 21 25 18 18 24 21 21 21 43 43 44 24 24 24 46 46 47 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 5 11 5 11 11 10 6 12 12 7 8 28 8 28 28 9 13 13 10 14 14 7 15 15 8 16 16 17 18 18 29 30 31 30 31 31 19 32 32 20 33 33 22 34 34 23 35 35 21 36 36 25 37 37 22 38 38 23 39 39 24 26 26 19 40 40 20 41 41 25 27 27 24 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.6739 105.4802 108.6945 109.6977 109.0763 102.8989 117.5934 120.2074 115.4684 113.8038 113.9188 108.6047 107.3766 111.6651 107.5418 107.4494 121.5129 121.4066 117.0799 121.6235 120.7408 117.6232 123.7208 113.0613 123.1866 123.8357 113.5145 122.6365 119.659 120.1747 120.1537 113.2998 110.6552 109.4458 106.9545 108.6066 107.6945 121.0187 119.2578 119.7186 120.7398 119.0961 120.1593 118.0379 119.839 122.1175 118.23 119.6611 122.1086 120.6106 119.7107 119.6728 119.7915 120.3848 119.8233 120.335 119.9466 119.7152 120.3181 119.8929 119.7889 119.2825 119.7195 120.9973 120.3375 119.7956 119.8668 120.4457 119.7197 119.8343 119.5542 120.7312 119.714 120.6053 119.415 119.9795 112.6156 111.4159 111.2674 107.0228 106.7719 107.452 111.3906 112.8572 111.1488 107.0805 107.0965 106.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 5 5 10 10 9 9 1 1 1 12 12 12 1 1 1 6 6 6 5 5 8 8 28 28 5 5 7 7 28 28 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 2 2 7 7 2 2 8 8 1 1 18 18 1 1 17 17 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 11 11 37 37 13 13 38 38 14 14 39 39 17 17 26 26 17 17 17 24 24 24 21 21 27 27 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 9 9 10 10 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 27 6 12 6 12 6 12 17 18 17 18 17 18 7 15 8 16 7 8 28 7 8 28 29 30 31 29 30 31 9 13 9 13 9 13 10 14 10 14 10 14 2 15 2 15 19 32 19 32 2 16 2 16 20 33 20 33 22 34 22 34 23 35 23 35 21 36 21 36 25 37 25 37 22 38 22 38 23 39 23 39 19 40 19 40 20 41 20 41 24 26 24 26 24 42 24 42 15 40 15 40 16 41 16 41 25 27 25 27 43 44 45 43 44 45 18 42 18 42 46 47 48 46 47 48 141.1333 -1.4829 10.9844 -131.6318 -104.9993 112.3845 23.7408 -154.968 155.8094 -22.8993 -87.7627 93.5286 -1.9972 179.9845 1.3267 -179.9733 -58.1097 67.0206 -177.075 85.0838 -149.7859 -33.8815 89.9634 -30.1469 -148.6733 -55.0426 -175.1529 66.3207 121.5051 -58.7866 -1.9806 177.7277 -119.6236 60.0847 -125.0848 56.2296 1.3593 -177.3262 119.0579 -59.6277 2.4585 -179.7203 -177.2619 0.5593 179.9474 0.7602 -0.3319 -179.5191 -1.1416 -179.726 177.5833 -1.0011 179.301 -1.4886 0.5643 179.7746 177.8534 -2.9865 -0.1771 178.983 -177.9459 1.8815 0.7718 -179.4008 -179.2294 -0.1154 -0.5204 178.5936 179.2065 -0.5504 0.5042 -179.2526 -0.2617 -179.6067 178.9218 -0.4233 0.0714 179.9461 -179.1305 0.7442 -0.4421 179.465 -179.5819 0.3252 -0.0938 179.732 -179.9167 -0.0909 0.1921 179.8894 -178.9222 0.775 -0.1648 179.9913 179.5934 -0.2505 0.6626 -179.2444 -179.9908 0.1022 -0.3151 179.8593 179.8101 -0.0155 0.1461 179.8847 -179.5472 0.1914 -0.2834 119.9849 -120.124 179.4085 -60.3232 59.5679 -0.16 179.6829 -179.9013 -0.0584 58.3539 178.8477 -60.9909 -121.9079 -1.4141 118.7473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 288 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 48 48 48 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= 21736 NPrTT= 110375 LenC2= 18917 LenP2D= 58442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.83D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00514 0.00829 0.00843 0.00896 0.01264 0.01339 0.01471 0.01506 0.01548 0.01571 0.01736 0.01829 0.01902 0.01966 0.02002 0.02031 0.02057 0.02077 0.02082 0.02089 0.02093 0.02097 0.02099 0.02107 0.02110 0.02116 0.02122 0.02128 0.02138 0.02144 0.02146 0.02160 0.02230 0.02469 0.05053 0.06653 0.06822 0.07166 0.07173 0.07208 0.07228 0.07293 0.07686 0.09139 0.10852 0.12428 0.13204 0.15634 0.15910 0.15957 0.15970 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16015 0.16024 0.16044 0.16222 0.16302 0.18676 0.19945 0.20615 0.21515 0.21982 0.22003 0.22381 0.22393 0.22727 0.23223 0.24331 0.24448 0.24543 0.24833 0.24997 0.25066 0.25107 0.25525 0.26478 0.27561 0.29426 0.30480 0.31264 0.32754 0.32940 0.32976 0.33129 0.33415 0.33556 0.33638 0.33704 0.33726 0.33805 0.33878 0.33945 0.34131 0.34204 0.34590 0.34747 0.34821 0.34907 0.34971 0.35081 0.35094 0.35116 0.35333 0.36068 0.38577 0.39061 0.40998 0.41251 0.41546 0.41747 0.42264 0.43956 0.44264 0.44826 0.44955 0.45073 0.45398 0.45587 0.45858 0.45996 0.46193 0.46560 0.46879 0.47029 0.48158 0.53112 0.95499 RFO step: Lambda=-2.85420770D-08. 1 2 0.00163358 0.00000089 0.00000046 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 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 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 3.08934 3.07801 3.67884 3.56198 2.66179 2.65263 2.88290 2.81404 2.88403 2.87387 2.10108 2.68012 2.68056 2.67618 2.67505 2.66434 2.67042 2.65071 2.64610 2.09144 2.08118 2.09071 2.66411 2.06997 2.66296 2.07086 2.66076 2.06701 2.66166 2.06720 2.67554 2.06978 2.66920 2.06752 2.67635 2.06879 2.68020 2.06878 2.70451 2.86708 2.06955 2.07026 2.67916 2.86704 2.07071 2.08352 2.09186 2.09188 2.09173 2.08385 2.09177 2.11252 1.86121 1.86503 1.93216 1.88252 1.78128 2.06598 1.99346 1.88422 2.02630 2.05710 1.91402 1.74351 1.94794 1.89446 1.89027 2.11130 2.12412 2.04770 2.11922 2.10353 2.06040 2.14217 2.01180 2.12826 2.14225 2.02029 2.12058 2.05312 2.07134 2.15798 2.00820 1.90315 1.86261 1.88398 1.90906 1.89433 2.12134 2.07951 2.08228 2.11782 2.06434 2.10063 2.08446 2.07206 2.12661 2.08378 2.07201 2.12737 2.07832 2.09204 2.11230 2.03997 2.11643 2.12665 2.08813 2.09539 2.09966 2.08606 2.09763 2.09947 2.07826 2.09281 2.11210 2.09410 2.08942 2.09950 2.09747 2.08703 2.09865 2.08583 2.10173 2.09558 2.12592 2.07628 2.08098 1.94235 1.94634 1.94584 1.88301 1.88067 1.86195 1.94571 1.94341 1.94558 1.88305 1.86057 1.88181 2.34551 0.06339 0.01562 -2.26650 -1.98425 2.01682 0.35110 -2.75064 2.64763 -0.45410 -1.59947 1.58199 0.10608 -2.98928 -0.13959 2.98895 -1.09221 1.16180 -3.13808 1.11806 -2.91111 -0.92781 1.09511 -1.02394 -3.06694 -1.16878 2.99536 0.95236 1.97105 -1.18253 -0.26701 2.86260 -2.34897 0.78064 -2.07580 1.05801 0.23649 -2.91289 2.32092 -0.82845 0.11028 -3.08058 -3.01983 0.07249 3.09123 -0.06104 -0.06194 3.06899 -0.04505 3.11034 3.10414 -0.02366 -3.12469 -0.01365 0.00937 3.12041 3.06398 -0.06709 -0.03179 3.12032 -3.10878 0.02460 0.01994 -3.12987 -3.11198 -0.00460 -0.01240 3.09498 3.10981 -0.01381 0.01064 -3.11298 0.01132 -3.13356 -3.11959 0.01871 0.00832 -3.14093 -3.10209 0.03185 -0.02178 3.13985 3.10895 -0.01260 -0.00153 3.13224 -3.13464 -0.00087 0.00266 3.13688 -3.10431 0.02991 0.00065 -3.13923 3.12416 -0.01572 0.03178 -3.12997 -3.10652 0.01492 -0.01232 3.13715 3.13693 0.00321 0.00789 3.13945 -3.12624 0.00532 0.00731 2.11094 -2.09300 3.14138 -1.03818 1.04106 -0.00970 3.13018 -3.14129 -0.00141 1.04176 -3.13744 -1.03513 -2.10992 -0.00594 2.09637 0.00004 0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00078 0.00073 0.00082 0.00066 0.00075 0.00024 0.00020 0.00028 0.00024 0.00025 0.00021 0.00036 0.00045 -0.00049 -0.00037 -0.00034 -0.00035 -0.00034 -0.00037 -0.00039 -0.00037 0.00077 0.00081 0.00077 0.00070 0.00073 0.00069 -0.00047 -0.00047 -0.00052 -0.00052 -0.00056 -0.00056 0.00040 0.00040 0.00039 0.00040 0.00045 0.00046 0.00016 0.00007 0.00016 0.00007 -0.00008 -0.00006 -0.00008 -0.00007 0.00009 -0.00004 0.00008 -0.00004 0.00003 0.00005 0.00004 0.00006 -0.00013 -0.00007 -0.00003 0.00002 -0.00011 -0.00014 0.00001 -0.00002 0.00002 -0.00006 0.00007 -0.00001 0.00001 0.00006 -0.00003 0.00001 0.00006 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 -0.00008 0.00003 -0.00002 0.00006 0.00001 -0.00007 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00006 -0.00003 0.00001 0.00002 0.00006 -0.00003 0.00002 -0.00001 0.00004 0.00003 0.00007 0.00004 0.00007 0.00045 0.00047 0.00045 0.00044 0.00046 0.00045 0.00000 0.00001 -0.00003 -0.00002 0.00027 0.00027 0.00028 0.00030 0.00030 0.00031 0.00005 0.00005 -0.00003 -0.00001 0.00003 0.00001 0.00009 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00015 -0.00009 0.00015 0.00000 0.00012 -0.00002 0.00001 0.00005 -0.00004 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00006 -0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00072 0.00072 0.00075 0.00075 0.00062 0.00062 0.00036 0.00041 0.00028 0.00033 0.00051 0.00055 0.00006 -0.00002 0.00000 -0.00025 -0.00041 -0.00041 -0.00036 -0.00037 -0.00036 -0.00032 0.00041 0.00044 0.00044 0.00039 0.00041 0.00041 -0.00006 -0.00013 -0.00007 -0.00015 -0.00011 -0.00019 0.00015 0.00025 0.00013 0.00024 0.00014 0.00025 -0.00003 0.00006 0.00005 0.00014 0.00004 -0.00009 -0.00004 -0.00017 -0.00010 0.00016 -0.00021 0.00006 -0.00010 -0.00009 0.00000 0.00002 0.00003 0.00005 -0.00006 -0.00004 0.00021 0.00018 -0.00004 -0.00007 -0.00007 0.00005 -0.00012 0.00000 0.00000 -0.00008 0.00005 -0.00003 -0.00014 -0.00004 -0.00001 0.00009 -0.00007 -0.00001 -0.00009 -0.00002 -0.00013 0.00006 -0.00015 0.00005 -0.00004 0.00002 -0.00001 0.00005 0.00012 0.00004 0.00000 -0.00008 0.00001 -0.00001 0.00009 0.00007 0.00023 0.00003 0.00013 -0.00007 0.00009 0.00003 0.00003 -0.00004 -0.00006 -0.00008 0.00002 0.00000 0.00062 0.00066 0.00065 0.00054 0.00058 0.00057 0.00000 0.00002 0.00001 0.00004 0.00042 0.00040 0.00043 0.00040 0.00038 0.00041 0.00006 0.00005 -0.00013 -0.00019 -0.00002 0.00002 0.00013 0.00004 -0.00008 -0.00007 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00013 -0.00009 0.00012 0.00012 0.00003 -0.00005 0.00018 0.00000 -0.00017 -0.00006 0.00010 -0.00011 -0.00004 0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00005 0.00006 -0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00009 -0.00006 -0.00003 -0.00004 -0.00004 0.00000 0.00005 0.00007 -0.00001 -0.00004 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00003 0.00141 0.00150 0.00147 0.00156 0.00128 0.00137 0.00060 0.00060 0.00056 0.00057 0.00076 0.00077 0.00042 0.00043 -0.00049 -0.00062 -0.00075 -0.00076 -0.00070 -0.00074 -0.00075 -0.00069 0.00119 0.00124 0.00121 0.00108 0.00114 0.00110 -0.00052 -0.00060 -0.00058 -0.00066 -0.00067 -0.00074 0.00054 0.00066 0.00052 0.00063 0.00059 0.00071 0.00013 0.00013 0.00021 0.00020 -0.00004 -0.00016 -0.00012 -0.00023 -0.00001 0.00013 -0.00012 0.00001 -0.00007 -0.00004 0.00004 0.00007 -0.00010 -0.00003 -0.00009 -0.00002 0.00010 0.00004 -0.00003 -0.00009 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00008 -0.00003 0.00004 0.00009 -0.00008 -0.00003 -0.00011 -0.00007 -0.00012 0.00004 -0.00019 -0.00003 -0.00001 0.00000 0.00005 0.00006 0.00006 -0.00003 0.00001 -0.00008 0.00001 -0.00003 0.00005 0.00001 0.00020 0.00004 0.00015 -0.00001 0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00006 0.00007 0.00107 0.00112 0.00111 0.00098 0.00104 0.00102 0.00000 0.00003 -0.00002 0.00002 0.00069 0.00067 0.00071 0.00070 0.00068 0.00072 3.08940 3.07807 3.67871 3.56179 2.66177 2.65265 2.88303 2.81408 2.88395 2.87380 2.10108 2.68014 2.68056 2.67622 2.67504 2.66432 2.67041 2.65072 2.64611 2.09144 2.08115 2.09071 2.66411 2.06998 2.66296 2.07086 2.66077 2.06702 2.66167 2.06720 2.67552 2.06978 2.66919 2.06752 2.67635 2.06879 2.68019 2.06878 2.70451 2.86709 2.06955 2.07026 2.67916 2.86705 2.07071 2.08352 2.09185 2.09189 2.09173 2.08384 2.09177 2.11248 1.86108 1.86493 1.93228 1.88264 1.78131 2.06593 1.99364 1.88421 2.02613 2.05704 1.91413 1.74340 1.94791 1.89450 1.89034 2.11129 2.12411 2.04773 2.11918 2.10360 2.06039 2.14214 2.01186 2.12823 2.14224 2.02029 2.12058 2.05309 2.07143 2.15792 2.00817 1.90311 1.86257 1.88397 1.90912 1.89440 2.12133 2.07947 2.08233 2.11783 2.06434 2.10060 2.08446 2.07209 2.12658 2.08378 2.07202 2.12736 2.07836 2.09204 2.11227 2.03999 2.11642 2.12663 2.08812 2.09541 2.09966 2.08606 2.09763 2.09947 2.07827 2.09280 2.11209 2.09412 2.08939 2.09950 2.09748 2.08702 2.09866 2.08580 2.10174 2.09560 2.12594 2.07627 2.08098 1.94235 1.94636 1.94579 1.88304 1.88067 1.86195 1.94567 1.94341 1.94558 1.88306 1.86058 1.88184 2.34692 0.06489 0.01709 -2.26493 -1.98298 2.01818 0.35169 -2.75003 2.64820 -0.45353 -1.59871 1.58275 0.10651 -2.98885 -0.14007 2.98834 -1.09296 1.16105 -3.13878 1.11731 -2.91186 -0.92851 1.09630 -1.02269 -3.06573 -1.16770 2.99650 0.95346 1.97053 -1.18313 -0.26759 2.86194 -2.34963 0.77989 -2.07526 1.05867 0.23701 -2.91225 2.32151 -0.82775 0.11041 -3.08045 -3.01962 0.07270 3.09118 -0.06119 -0.06206 3.06875 -0.04506 3.11046 3.10402 -0.02365 -3.12477 -0.01369 0.00941 3.12049 3.06388 -0.06712 -0.03188 3.12030 -3.10868 0.02464 0.01991 -3.12996 -3.11204 -0.00461 -0.01245 3.09497 3.10983 -0.01383 0.01066 -3.11300 0.01124 -3.13359 -3.11956 0.01880 0.00824 -3.14096 -3.10221 0.03178 -0.02190 3.13989 3.10876 -0.01263 -0.00154 3.13224 -3.13458 -0.00081 0.00272 3.13685 -3.10430 0.02983 0.00066 -3.13926 3.12421 -0.01571 0.03198 -3.12993 -3.10637 0.01491 -0.01226 3.13720 3.13695 0.00322 0.00786 3.13943 -3.12618 0.00539 0.00838 2.11207 -2.09189 -3.14083 -1.03714 1.04208 -0.00970 3.13021 -3.14131 -0.00140 1.04245 -3.13677 -1.03443 -2.10922 -0.00526 2.09709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.006042 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.636077e-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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 27 27 27 3 4 5 11 9 10 6 12 7 8 28 9 13 10 14 15 16 17 18 29 30 31 19 32 20 33 22 34 23 35 21 36 25 37 22 38 23 39 24 26 40 41 25 27 42 43 44 45 46 47 48 1.6348 1.6288 1.9468 1.8849 1.4086 1.4037 1.5256 1.4891 1.5262 1.5208 1.1118 1.4183 1.4185 1.4162 1.4156 1.4099 1.4131 1.4027 1.4003 1.1067 1.1013 1.1064 1.4098 1.0954 1.4092 1.0959 1.408 1.0938 1.4085 1.0939 1.4158 1.0953 1.4125 1.0941 1.4163 1.0948 1.4183 1.0948 1.4312 1.5172 1.0952 1.0955 1.4178 1.5172 1.0958 1.1026 1.107 1.107 1.1069 1.1027 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 9 1 1 6 5 5 5 7 7 8 6 6 9 6 6 10 2 2 7 2 2 8 1 1 17 5 5 5 29 29 30 7 7 19 8 8 20 9 9 22 10 10 23 11 11 21 11 11 25 13 13 22 14 14 23 17 17 24 15 15 19 16 16 20 21 21 25 18 18 24 21 21 21 43 43 44 24 24 24 46 46 47 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 5 11 5 11 11 10 6 12 12 7 8 28 8 28 28 9 13 13 10 14 14 7 15 15 8 16 16 17 18 18 29 30 31 30 31 31 19 32 32 20 33 33 22 34 34 23 35 35 21 36 36 25 37 37 22 38 38 23 39 39 24 26 26 19 40 40 20 41 41 25 27 27 24 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.0384 106.6397 106.8581 110.7047 107.8607 102.0596 118.372 114.2169 107.9578 116.0982 117.8633 109.6655 99.8956 111.6089 108.5446 108.3046 120.9688 121.7033 117.3246 121.4225 120.5236 118.0525 122.7372 115.2674 121.9405 122.7418 115.7538 121.5001 117.635 118.6792 123.6433 115.0615 109.0425 106.7196 107.9439 109.3813 108.5371 121.544 119.1474 119.3058 121.3419 118.2777 120.3571 119.4307 118.7205 121.8459 119.3917 118.7174 121.8892 119.0791 119.8653 121.026 116.8814 121.2623 121.848 119.6412 120.0571 120.3014 119.5226 120.1852 120.2908 119.0756 119.9089 121.0141 119.9829 119.7147 120.2924 120.1764 119.5783 120.2438 119.5091 120.4203 120.0681 121.8064 118.962 119.2315 111.2885 111.5171 111.4885 107.8885 107.7545 106.6817 111.4807 111.3491 111.4735 107.891 106.6027 107.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 5 5 10 10 9 9 1 1 1 12 12 12 1 1 1 6 6 6 5 5 8 8 28 28 5 5 7 7 28 28 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 2 2 7 7 2 2 8 8 1 1 18 18 1 1 17 17 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 11 11 37 37 13 13 38 38 14 14 39 39 17 17 26 26 17 17 17 24 24 24 21 21 27 27 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 9 9 10 10 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 27 6 12 6 12 6 12 17 18 17 18 17 18 7 15 8 16 7 8 28 7 8 28 29 30 31 29 30 31 9 13 9 13 9 13 10 14 10 14 10 14 2 15 2 15 19 32 19 32 2 16 2 16 20 33 20 33 22 34 22 34 23 35 23 35 21 36 21 36 25 37 25 37 22 38 22 38 23 39 23 39 19 40 19 40 20 41 20 41 24 26 24 26 24 42 24 42 15 40 15 40 16 41 16 41 25 27 25 27 43 44 45 43 44 45 18 42 18 42 46 47 48 46 47 134.3878 3.6321 0.8949 -129.8607 -113.6893 115.5551 20.1163 -157.5999 151.6982 -26.0179 -91.6427 90.6412 6.0781 -171.2732 -7.9977 171.2544 -62.579 66.5664 -179.7989 64.0601 -166.7945 -53.1599 62.7451 -58.6673 -175.7226 -66.9661 171.6215 54.5662 112.9329 -67.7539 -15.2985 164.0147 -134.5859 44.7273 -118.9347 60.6194 13.5496 -166.8963 132.9792 -47.4667 6.3185 -176.5043 -173.0238 4.1534 177.1142 -3.4971 -3.5487 175.8401 -2.5809 178.2091 177.8543 -1.3557 -179.0318 -0.7823 0.5371 178.7865 175.5532 -3.8441 -1.8214 178.7814 -178.1198 1.4093 1.1424 -179.3285 -178.3035 -0.2637 -0.7103 177.3295 178.1792 -0.7911 0.6097 -178.3606 0.6484 -179.54 -178.7394 1.0721 0.4765 -179.9619 -177.7369 1.8247 -1.2481 179.9004 178.1297 -0.7218 -0.0878 179.4639 -179.6014 -0.0498 0.1526 179.7298 -177.8637 1.7134 0.0374 -179.8647 179.0012 -0.9008 1.8209 -179.3343 -177.9902 0.8546 -0.7061 179.7453 179.7328 0.1842 0.4521 179.877 -179.1202 0.3047 0.4189 120.9482 -119.9202 -180.0123 -59.4831 59.6486 -0.5557 179.346 -179.9827 -0.0809 59.6887 -179.7622 -59.3086 -120.8897 -0.3405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.3052999999997 AuxInfo=1/0/N:27,26,12,19,20,22,23,13,14,15,16,25,18,17,24,21,11,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:48SOO1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s6;s6;s2s7;s2s8;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s15s19;s16s20;s21;s18s24;s21;s24;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.333112 0.000000 1.455705 5.601986 0.000000 1.446518 3.399163 2.509263 0.000000 1.735787 4.086065 2.545754 2.607292 0.000000 2.800290 2.972430 3.835108 2.985345 1.491279 0.000000 3.293977 2.466852 4.166395 2.930807 2.521004 1.516015 0.000000 3.276880 2.461741 4.612032 3.223233 2.440747 1.514124 2.507137 0.000000 3.985738 1.395669 5.016150 3.125209 3.623683 2.546592 1.401844 2.816084 0.000000 3.982447 1.387540 5.383110 3.398980 3.576641 2.547010 2.817627 1.402674 2.380578 0.000000 1.729601 5.059953 2.593185 2.592164 2.710140 3.725265 4.610192 3.590972 5.141263 4.311619 0.000000 2.726655 5.323213 2.763785 3.777320 1.484916 2.493271 3.280548 3.728032 4.608630 4.924768 3.739130 0.000000 3.861202 3.706321 4.278622 3.646176 3.120260 2.546982 1.403831 3.829067 2.393253 4.217053 5.422092 3.290788 0.000000 3.831733 3.705188 5.116773 4.118396 2.981368 2.537140 3.824949 1.404007 4.216545 2.401029 3.542446 4.131572 5.055596 0.000000 4.991547 2.336016 5.826823 3.953990 4.822883 3.856323 2.468612 4.215602 1.404695 3.614164 6.279648 5.645759 2.810806 5.611845 0.000000 4.982646 2.336479 6.432270 4.374221 4.748180 3.853425 4.219465 2.464116 3.621591 1.406078 4.900282 6.140278 5.614605 2.812675 4.668605 0.000000 2.709108 6.408788 2.941256 3.840736 3.473938 4.716225 5.726710 4.709367 6.421562 5.591685 1.398074 4.065998 6.383442 4.395642 7.565195 6.132688 0.000000 2.714002 4.700096 3.842948 2.952641 3.537521 4.103331 4.953132 3.439865 5.153846 3.819854 1.395605 4.807228 6.012015 3.250536 6.304615 4.032081 2.421268 0.000000 4.873507 4.151829 5.180835 4.365159 4.429935 3.831218 2.435868 4.938171 2.761181 5.014808 6.499413 4.596365 1.394610 6.256388 2.424891 6.344027 7.518356 7.018275 0.000000 4.847138 4.151034 6.196309 4.946150 4.292466 3.822539 4.936079 2.433275 5.017071 2.767934 4.219442 5.498965 6.257030 1.395317 6.342212 2.425797 5.043816 3.480037 7.358289 0.000000 4.016864 7.293995 4.321613 4.991062 4.690490 5.799484 6.908637 5.520789 7.505489 6.330592 2.430705 5.311620 7.677989 4.914631 8.692025 6.602809 1.400094 2.812067 8.830328 5.238164 0.000000 5.357606 3.619507 5.882184 4.492320 5.133778 4.342796 2.826831 5.092310 2.397631 4.773388 6.870122 5.622917 2.427213 6.488163 1.391895 5.948288 8.043151 7.141564 1.403379 7.393904 9.283867 0.000000 5.340753 3.618595 6.777348 5.051276 5.021665 4.335324 5.092139 2.821250 4.777785 2.401068 4.847113 6.364635 6.488612 2.427377 5.946776 1.391707 5.876471 3.863572 7.393692 1.403100 6.091831 7.161889 0.000000 4.533894 7.043630 5.179370 5.189690 5.215846 6.048993 7.142954 5.417975 7.512551 5.998550 2.804401 6.117706 8.109360 4.699399 8.709517 5.974293 2.429325 2.431831 9.223239 4.648074 1.415268 9.488726 5.326424 0.000000 4.010716 5.833638 4.974826 4.331777 4.729830 5.302603 6.271553 4.472342 6.440978 4.819959 2.415811 5.894571 7.363796 3.909356 7.607379 4.696404 2.791938 1.396871 8.400042 3.738281 2.434910 8.504055 4.163374 1.402665 0.000000 5.206810 8.724600 5.197435 6.311235 5.776515 6.993248 8.145903 6.841108 8.858494 7.748998 3.794186 6.099670 8.792446 6.151181 10.042759 8.038352 2.503810 4.306581 9.971461 6.489107 1.494638 10.540662 7.445593 2.532921 3.812219 0.000000 6.027259 8.285613 6.633326 6.637897 6.648617 7.420094 8.556911 6.667003 8.871732 7.177624 4.297767 7.509219 9.565783 5.788455 10.075531 6.938647 3.804325 3.793780 10.687772 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1.805984 1.792105 0.000000 4.491729 4.638229 4.768417 4.820400 3.232862 2.775992 2.173834 4.219102 3.418055 4.917702 6.080542 2.786127 1.095383 5.229457 3.912343 6.313228 6.792826 6.803475 2.167740 6.554711 8.097127 3.432477 7.014425 8.680283 8.094909 9.071801 10.135890 2.616664 2.289529 3.819146 2.652196 0.000000 4.159971 4.628634 5.474924 4.691495 2.901547 2.729061 4.198340 2.162071 4.908583 3.415979 3.974851 3.993240 5.219260 1.095852 6.308788 3.916218 4.754340 3.841836 6.552945 2.178892 5.334447 7.016559 3.440237 5.227651 4.527739 6.513331 6.329776 2.606577 4.915207 4.416310 3.864619 5.167013 0.000000 5.581376 2.557264 6.422320 4.312954 5.715994 4.721880 3.448309 4.829313 2.160191 3.953713 7.041260 6.436905 3.910682 6.191267 1.093816 4.778475 8.300853 7.049130 3.449414 6.759571 9.465458 2.191842 6.151996 9.499672 8.382201 10.826240 10.894850 5.466936 6.011212 7.335579 6.881552 5.005474 6.967834 0.000000 5.521627 2.566980 7.077898 4.379180 5.643919 4.724341 4.838103 3.445354 3.966316 2.163122 5.755222 7.052904 6.188878 3.914235 4.780782 1.093914 7.132444 4.884854 6.752619 3.453961 7.738518 6.150085 2.192806 7.118589 5.728766 9.252683 8.155152 5.448237 7.347972 7.728731 7.410875 6.972589 5.009550 4.558271 0.000000 2.912810 6.905835 2.575483 4.357838 3.756501 5.205441 6.107714 5.572511 6.808840 6.382386 2.167321 3.914712 6.672952 5.590578 7.835393 7.091724 1.095282 3.448567 7.722409 6.391344 2.191533 8.239708 7.093085 3.457178 3.911916 2.762862 4.746244 5.711826 4.460931 3.130628 4.740131 6.532628 5.272171 8.487110 7.862461 0.000000 2.961152 3.999397 4.433359 2.717496 3.773069 4.023647 4.858990 3.144415 4.785748 3.156280 2.178947 5.157063 6.145427 3.153526 5.962294 3.182651 3.457959 1.094082 7.112032 3.192554 3.961349 7.024187 3.197246 3.470712 2.196133 5.478305 4.738403 4.880000 5.710550 5.323053 5.809741 6.569808 3.739343 6.215064 3.805431 4.341583 0.000000 6.006570 5.305478 6.067283 5.837643 5.340800 4.746120 3.455605 5.955977 3.903266 6.144017 7.823273 4.973626 2.175323 7.205507 3.438874 7.489589 8.627460 8.497774 1.094758 8.383799 10.003093 2.183772 8.504371 10.573321 9.881791 11.011268 12.074637 4.861351 4.124232 5.893717 5.063388 2.494342 7.381208 4.360712 7.840987 8.320941 8.106229 0.000000 5.723560 5.310815 7.234363 5.792915 5.080897 4.725584 5.953213 3.451578 6.153256 3.909691 5.013540 6.370804 7.202466 2.176142 7.500043 3.442730 5.879474 4.148667 8.387190 1.094751 5.995805 8.516653 2.185494 5.267447 4.304536 7.256389 5.962736 4.836295 7.235321 6.719725 6.362098 7.382633 2.513627 7.852321 4.364379 6.722482 3.819823 9.336821 0.000000 6.440337 4.549120 6.773614 5.624413 6.301076 5.472604 3.947496 6.196889 3.425990 5.795671 8.213190 6.451705 3.438000 7.593786 2.170382 6.908845 9.259808 8.596829 2.184008 8.481809 10.584549 1.095159 8.178191 10.919827 10.001648 11.774419 12.401785 5.947020 5.695600 7.373573 6.778117 4.339589 8.105566 2.528125 6.904279 9.154734 7.965349 2.521072 9.545193 0.000000 6.264368 4.553848 7.891548 5.656360 6.127592 5.460626 6.195203 3.940031 5.803253 3.428424 5.800162 7.585895 7.583295 3.438003 6.911434 2.169647 6.966889 4.645517 8.471616 2.185638 7.173699 8.177261 1.095534 6.260185 4.946653 8.604448 6.964559 5.912210 8.204987 8.081023 7.784459 8.099852 4.350532 6.907934 2.527263 7.877678 3.829581 9.529440 2.522285 9.062481 0.000000 5.002940 6.388540 6.172100 5.120890 5.723590 6.189432 7.253144 5.219432 7.267517 5.365327 3.392742 6.965760 8.514523 4.605234 8.466179 4.944165 3.913309 2.166738 9.570115 4.114615 3.451289 9.539763 4.300632 2.174404 1.095770 4.738137 2.736367 6.829039 7.705141 6.844664 7.520780 8.799931 4.903223 8.668092 5.489747 5.007558 2.520612 10.538136 4.079862 10.485706 4.410529 0.000000 5.255727 9.104153 4.888062 6.606677 5.920251 7.354215 8.406100 7.559602 9.126380 8.414503 4.030025 5.982956 8.972713 7.242279 10.200194 8.912112 2.631081 4.887622 10.067697 7.815531 2.175353 10.625890 8.632691 3.482600 4.636347 1.102553 4.072455 7.716033 6.623735 5.044193 6.603541 8.728273 6.770869 10.825159 9.701385 2.390720 5.957373 10.623664 7.849226 11.543954 9.249747 5.606458 0.000000 6.057757 9.477097 6.113326 7.301099 6.481170 7.761921 9.006924 7.688980 9.696547 8.564850 4.478909 6.780700 9.737562 7.057722 10.900660 8.838419 3.283170 4.908020 10.942220 7.384616 2.181570 11.469064 8.286330 2.891545 4.230045 1.106966 2.943708 8.035150 7.605503 5.956772 7.235858 9.501725 6.538835 11.489191 9.666888 3.549022 5.987401 11.583095 7.177874 12.451823 8.757285 4.993526 1.786276 0.000000 6.033728 9.582600 5.920039 7.099928 6.958693 8.262574 9.323495 8.173403 9.838769 8.834408 4.471937 7.315964 10.076077 7.756629 10.922895 9.076773 3.276907 4.898014 11.145259 8.035243 2.181221 11.525849 8.695556 2.892194 4.222335 1.106977 2.949775 8.740976 7.967486 6.494901 7.985959 9.975044 7.441538 11.407783 9.763631 3.524917 5.969936 11.806509 7.978200 12.432884 9.129400 4.983544 1.784763 1.776029 0.000000 6.690036 9.274584 7.273269 7.528037 7.146770 8.095761 9.402179 7.545166 9.841627 8.189867 4.831474 7.893573 10.410826 6.674711 11.113774 8.056748 4.214741 4.514011 11.628927 6.508648 2.882426 11.941772 7.247178 2.181045 3.285703 2.947097 1.106896 8.440554 8.790525 7.334005 8.313661 10.356438 6.376635 11.536605 8.792420 5.004951 5.426411 12.432484 6.089022 12.945426 7.427923 3.515912 4.010214 2.499112 3.074497 0.000000 6.669640 8.686934 7.491367 7.130180 7.355514 8.088545 9.280434 7.281984 9.464803 7.631362 4.813653 8.357231 10.439838 6.479560 10.686132 7.249523 4.630015 4.048077 11.569710 6.028373 3.478493 11.672599 6.448503 2.176223 2.636553 4.073409 1.102725 8.589916 9.182920 7.969112 8.865512 10.569099 6.473774 10.949760 7.822227 5.613858 4.741228 12.469984 5.671278 12.635491 6.443234 2.363764 5.156780 4.009285 4.011872 1.786387 0.000000 6.675353 9.393067 7.116905 7.342172 7.589125 8.585090 9.714926 8.047155 9.991962 8.481536 4.830704 8.363201 10.736682 7.417692 11.146171 8.328041 4.211834 4.510401 11.829327 7.246647 2.879802 12.006411 7.721341 2.180971 3.281147 2.937704 1.106919 9.122496 9.111402 7.781210 8.979182 10.799946 7.305821 11.466691 8.909789 4.988932 5.415996 12.649661 7.021680 12.937551 7.872742 3.507771 4.002388 3.053999 2.495823 1.775015 1.785598 0.000000 0.3235065 0.1323004 0.1079178 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= 303 304 304 304 304 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 110375 LenC2= 18624 LenP2D= 57015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.57D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1526.90351742821 -1526.87565668789 0.027860740314 -1527.36005560934 -0.484398921444 -1527.38735700752 -0.027301398178 -1527.61075696979 -0.223399962272 -1527.61961277649 -0.008855806699 -1527.62356247397 -0.003949697485 -1527.62404272680 -0.000480252830 -1527.62405826811 -0.000015541306 -1527.62406413173 -0.000005863618 -1527.62423304382 -0.000168912092 -1527.62424488981 -0.000011845989 -1527.62424136731 0.000003522497 -1527.62424538524 -0.000004017926 -1527.62424550788 -0.000000122642 -1527.62424550968 -0.000000001800 -1527.62424551011 -0.000000000427 -1527.62424551008 0.000000000023 -1527.62424551008 0.000000000005 -1527.62424551 19 1.523172276133e+03 -9.095837942780e+03 3.285474991591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54249063e+00 5.58092255e-01 1.41335998e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047585224 0.046898896 0.089361157 0.000154470 -0.000572138 -0.003088627 -0.001033242 -0.174358755 -0.004107013 0.090729192 0.097848570 -0.129161566 0.023587784 -0.002560042 0.055803205 -0.002119169 0.008145310 0.002682723 -0.000443321 0.003022920 0.001663262 0.005304924 0.001902424 0.001778754 0.008404630 0.007072567 -0.007793767 -0.000229912 0.009534838 -0.005531445 -0.054623113 0.017448773 -0.000938952 -0.006949612 -0.007345795 0.001702617 0.000005543 -0.005458080 0.006136359 -0.000910067 -0.002864575 0.005547348 -0.002818528 -0.001298338 0.001580470 -0.000108699 -0.000962836 -0.000507880 0.004016108 -0.009446588 0.004476959 0.012425600 0.011359941 -0.006659860 0.006288101 -0.008311066 0.000288382 -0.008201700 0.001271403 0.006955731 0.002670210 -0.002351224 0.000652779 0.010470592 -0.001695213 -0.006150673 -0.006859799 0.010176383 -0.002682754 -0.001560543 0.004878095 -0.001165486 0.001193965 -0.000158370 -0.001451682 -0.005921882 -0.006951457 0.002913744 -0.009869664 0.002773256 -0.000309953 -0.008312895 -0.007529137 -0.010316222 -0.003986841 -0.001720582 0.000421862 0.001667021 0.003482472 -0.000552365 -0.000394825 0.003005351 0.001107917 0.004330144 0.001949795 -0.000791384 -0.000463437 -0.002573736 0.000918481 -0.000326704 0.003394322 -0.001838936 0.002428860 0.001488006 -0.002575043 0.000503185 -0.000482925 -0.000663715 0.000115759 -0.001801164 -0.000144932 0.003057957 -0.003905153 0.000938631 -0.004428637 0.000882877 0.002603811 0.003413942 -0.000233418 -0.001876470 -0.002046565 0.003399324 -0.000750548 -0.001111111 0.003670716 -0.001225449 0.003066350 -0.001903743 0.000462748 -0.004056948 0.001918559 0.003186609 -0.004685306 -0.000185198 -0.002155237 -0.003061296 -0.001020387 0.003896884 0.001923474 0.003056846 -0.001454718 -0.003648770 -0.002891724 -0.001185754 0.174358755 0.024550313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.70319429556 -1527.70320721547 -0.000012919911 -1527.70320626257 0.000000952906 -1527.70320727599 -0.000001013420 -1527.70320731225 -0.000000036257 -1527.70320731924 -0.000000006992 -1527.70320732056 -0.000000001321 -1527.70320732083 -0.000000000267 -1527.70320732088 -0.000000000058 -1527.70320732 9 1.520989025446e+03 -8.925019940769e+03 3.201921226103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 S 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 H H H H H H H H H H H H H H H H H H H H H 1.106365 -0.260758 -0.561319 -0.534121 -0.416625 -0.299421 0.392446 0.356223 0.139756 0.103204 -0.073773 -0.597729 -0.340468 -0.364876 -0.375551 -0.386875 -0.456346 -0.218129 -0.283642 -0.252065 0.383005 -0.217333 -0.229068 0.354651 -0.432469 -0.821645 -0.820327 0.256115 0.224187 0.262021 0.229119 0.204812 0.254824 0.265094 0.267860 0.271349 0.299457 0.229114 0.226332 0.232503 0.234181 0.250097 0.240536 0.228171 0.231520 0.228651 0.237712 0.233238 0.00000 -9.97157 -9.96826 -9.96388 -9.94963 -9.93122 -9.93066 -9.92612 -9.92300 -9.92297 -9.92179 -9.92050 -9.91836 -9.91432 -9.91120 -9.91069 -9.90952 -9.90943 -9.90779 -9.90504 -9.90480 -9.90447 -9.90361 -7.87518 -5.89524 -5.89335 -5.89214 -0.99547 -0.96132 -0.87003 -0.83912 -0.80233 -0.78792 -0.77741 -0.73120 -0.72050 -0.70844 -0.69792 -0.68161 -0.66470 -0.66093 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74107 1.22730 0.97875 1.00416 1.14119 0.62109 1.79780 1.79604 1.79600 0.20948 0.20819 0.21002 0.70488 0.69805 0.67712 0.51485 0.28099 0.47446 1.13228 0.85935 0.94285 0.91732 1.09018 1.15457 1.20365 0.26427 0.32655 0.37982 1.13285 0.85890 0.97938 1.01468 1.24080 0.81827 1.20396 0.50720 0.28593 0.48429 1.13285 0.85890 0.97862 1.02327 1.17811 1.05893 1.02666 0.45945 0.40705 0.39045 1.15995 0.83024 0.86772 0.83513 1.09030 0.91885 0.83183 0.36683 0.12277 0.26129 1.17434 0.81387 0.72308 0.70900 0.84559 0.82120 0.93413 0.08454 0.04081 0.22820 1.17430 0.81396 0.74691 0.38154 0.88006 0.86948 0.86547 -0.04018 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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 S 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 H H H H H H H H H H H H H H H H H H H H H 0.918540 -0.270819 -0.526254 -0.514300 -0.284909 -0.374761 0.359859 0.350304 0.178462 0.148309 -0.022166 -0.630503 -0.376595 -0.366938 -0.363057 -0.374795 -0.446286 -0.225448 -0.271877 -0.261912 0.352430 -0.219406 -0.227963 0.333361 -0.418873 -0.806693 -0.805069 0.263586 0.260533 0.256964 0.223858 0.238207 0.249476 0.259391 0.261107 0.284491 0.298514 0.228829 0.225314 0.231808 0.232139 0.243526 0.238235 0.227295 0.231052 0.228780 0.232937 0.231319 0.00000 -1.40778532e+00 4.63578429e-01 1.61033289e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5782 1.1783 4.0931 5.5628 -131.9718 -163.1017 -165.8067 -3.9765 0.7681 -12.1880 21.6549 -9.4749 -12.1799 -3.9765 0.7681 -12.1880 -62.1317 52.8824 17.9038 -33.8549 -46.4157 -20.3588 16.9907 4.8466 8.7825 -15.2972 -8342.0273 -3431.4117 -1087.0968 -427.9921 -158.1147 -414.3263 -134.4704 -14.8866 -26.2526 -2039.9547 -1717.1946 -762.5336 -59.6982 -3.0449 -139.6364 0 -1527.7032073 7.451E-9 1.452E-5 16.0998806,-7.0443916,-9.0554891,-2.956464,0.5710833,-9.0614852 C01 [X(C22H21N1O3S1)] -1.4077853 0.4635784 1.6103329 @ -0.000009378 0.000058165 0.000067568 0.000001600 0.000012605 -0.000006317 -0.000006759 -0.000035695 -0.000000239 0.000015119 0.000011895 -0.000031862 -0.000044337 -0.000072151 -0.000030930 0.000037097 0.000064533 -0.000010134 -0.000015004 -0.000005242 -0.000001830 0.000000159 -0.000028904 0.000016192 0.000010427 -0.000012201 0.000004518 -0.000007235 -0.000000953 0.000002187 0.000012100 0.000016260 -0.000008395 0.000010105 -0.000018028 -0.000008100 0.000003797 -0.000010068 -0.000005127 0.000002675 0.000011409 -0.000003825 -0.000009831 0.000003347 0.000002051 0.000006380 -0.000001790 0.000003834 -0.000004230 -0.000001385 -0.000005000 -0.000004420 -0.000008254 -0.000002807 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-0.000005887 0.000005065 0.000005362 0.000001501 0.000002471 0.000001058 0.000002628 0.000001614 0.000004692 0.000005654 358.3052999999997 AuxInfo=1/0/N:27,26,12,19,20,22,23,13,14,15,16,25,18,17,24,21,11,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:48SOO1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s6;s6;s2s7;s2s8;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s15s19;s16s20;s21;s18s24;s21;s24;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000233131 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.3052999999997 0 1 AuxInfo=1/0/N:27,26,12,19,20,22,23,13,14,15,16,25,18,17,24,21,11,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:48SOO1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s6;s6;s2s7;s2s8;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s15s19;s16s20;s21;s18s24;s21;s24;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21953.inp" -scrdir="/scratch/" chk=000233131-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233131 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 32 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000400 0.000093 0.089060 0.024972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.941771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2674.4064789576 320 744 320 100 100 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:27,26,12,19,20,22,23,13,14,15,16,25,18,17,24,21,11,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:48SOO1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s6;s6;s2s7;s2s8;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s15s19;s16s20;s21;s18s24;s21;s24;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102705 0.000000 1.634806 5.441183 0.000000 1.628816 2.948427 2.841051 0.000000 1.946756 4.051671 2.878389 2.947042 0.000000 2.924664 2.971062 4.084564 3.151261 1.525563 0.000000 3.462936 2.481161 4.378147 3.199603 2.613962 1.526161 0.000000 3.350084 2.475133 4.851767 3.189365 2.490314 1.520788 2.520207 0.000000 3.942159 1.408561 4.989365 3.050324 3.659326 2.562849 1.418258 2.844457 0.000000 3.877969 1.403712 5.421614 3.075460 3.590379 2.562027 2.845795 1.416174 2.415279 0.000000 1.884919 5.142713 2.830687 2.844159 2.979280 4.024128 4.979985 3.901369 5.386831 4.485561 0.000000 2.791944 5.210634 2.879456 3.998198 1.489127 2.558042 3.225682 3.849337 4.489604 4.949509 3.936453 0.000000 4.256188 3.737828 4.716677 4.217074 3.309207 2.572280 1.418491 3.841172 2.422914 4.250111 5.936937 3.277646 0.000000 4.017614 3.738239 5.514894 4.162809 3.067840 2.550181 3.836739 1.415576 4.253649 2.427951 3.939896 4.386818 5.051440 0.000000 4.951983 2.380599 5.733840 3.921874 4.862500 3.868957 2.472861 4.249065 1.409907 3.665067 6.532682 5.462754 2.817413 5.652597 0.000000 4.851219 2.385608 6.458481 3.964337 4.757574 3.866368 4.253254 2.468556 3.673474 1.413128 5.017343 6.191029 5.648563 2.820749 4.749433 0.000000 2.823687 6.496063 3.065737 4.068424 3.736482 5.035948 6.047717 5.101728 6.617441 5.833381 1.402695 4.281496 6.825127 4.976195 7.730852 6.367357 0.000000 2.836712 4.903191 4.086313 3.135545 3.737527 4.368123 5.353430 3.732743 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4.973626 2.175323 7.205507 3.438874 7.489590 8.627461 8.497775 1.094759 8.383800 10.003094 2.183773 8.504370 10.573322 9.881792 11.011268 12.074637 4.861352 4.124232 5.893717 5.063388 2.494343 7.381209 4.360712 7.840987 8.320942 8.106229 0.000000 5.723560 5.310815 7.234363 5.792915 5.080897 4.725585 5.953212 3.451578 6.153257 3.909691 5.013540 6.370804 7.202466 2.176142 7.500043 3.442730 5.879474 4.148667 8.387190 1.094751 5.995805 8.516653 2.185493 5.267448 4.304536 7.256389 5.962736 4.836295 7.235322 6.719725 6.362099 7.382634 2.513627 7.852321 4.364379 6.722483 3.819823 9.336822 0.000000 6.440337 4.549119 6.773614 5.624413 6.301076 5.472603 3.947496 6.196889 3.425989 5.795671 8.213191 6.451705 3.438000 7.593786 2.170382 6.908845 9.259809 8.596829 2.184008 8.481809 10.584549 1.095159 8.178191 10.919828 10.001648 11.774419 12.401784 5.947020 5.695600 7.373573 6.778117 4.339589 8.105567 2.528125 6.904278 9.154734 7.965349 2.521072 9.545193 0.000000 6.264369 4.553849 7.891548 5.656361 6.127592 5.460626 6.195203 3.940032 5.803254 3.428425 5.800162 7.585895 7.583295 3.438004 6.911434 2.169647 6.966890 4.645518 8.471616 2.185638 7.173699 8.177261 1.095534 6.260186 4.946654 8.604448 6.964559 5.912210 8.204987 8.081023 7.784460 8.099852 4.350532 6.907934 2.527263 7.877679 3.829581 9.529441 2.522284 9.062481 0.000000 5.002940 6.388541 6.172100 5.120890 5.723590 6.189433 7.253144 5.219433 7.267518 5.365327 3.392742 6.965761 8.514523 4.605234 8.466180 4.944166 3.913309 2.166738 9.570115 4.114616 3.451289 9.539764 4.300633 2.174405 1.095771 4.738136 2.736367 6.829039 7.705142 6.844665 7.520781 8.799932 4.903223 8.668092 5.489747 5.007559 2.520613 10.538137 4.079863 10.485706 4.410530 0.000000 5.255726 9.104153 4.888063 6.606677 5.920251 7.354215 8.406100 7.559602 9.126381 8.414503 4.030025 5.982956 8.972714 7.242279 10.200194 8.912113 2.631081 4.887622 10.067697 7.815532 2.175353 10.625891 8.632691 3.482600 4.636347 1.102553 4.072455 7.716033 6.623735 5.044193 6.603541 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9.841627 8.189867 4.831474 7.893573 10.410826 6.674711 11.113774 8.056748 4.214741 4.514011 11.628927 6.508648 2.882426 11.941772 7.247177 2.181044 3.285703 2.947097 1.106897 8.440553 8.790525 7.334005 8.313661 10.356438 6.376635 11.536605 8.792420 5.004951 5.426411 12.432485 6.089022 12.945427 7.427924 3.515912 4.010214 2.499112 3.074497 0.000000 6.669639 8.686934 7.491366 7.130179 7.355512 8.088545 9.280433 7.281984 9.464803 7.631361 4.813652 8.357231 10.439837 6.479560 10.686131 7.249523 4.630015 4.048076 11.569709 6.028373 3.478493 11.672599 6.448502 2.176223 2.636553 4.073408 1.102725 8.589916 9.182920 7.969111 8.865512 10.569098 6.473773 10.949759 7.822227 5.613858 4.741228 12.469985 5.671278 12.635491 6.443234 2.363764 5.156780 4.009284 4.011872 1.786387 0.000000 6.675353 9.393068 7.116905 7.342173 7.589125 8.585090 9.714926 8.047155 9.991962 8.481536 4.830704 8.363201 10.736682 7.417692 11.146171 8.328041 4.211834 4.510401 11.829327 7.246647 2.879802 12.006411 7.721341 2.180971 3.281147 2.937704 1.106919 9.122496 9.111403 7.781210 8.979182 10.799946 7.305821 11.466691 8.909789 4.988933 5.415996 12.649662 7.021680 12.937551 7.872742 3.507771 4.002388 3.053999 2.495823 1.775015 1.785597 0.000000 C22H21NO3S 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 0 358.3052999999997 AuxInfo=1/0/N:27,26,12,19,20,22,23,13,14,15,16,25,18,17,24,21,11,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:48SOO1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s6;s6;s2s7;s2s8;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s17;s15s19;s16s20;s21;s18s24;s21;s24;s6;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3235065 0.1323004 0.1079178 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= 21736 NPrTT= 110375 LenC2= 18624 LenP2D= 57015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.57D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1526.94979883137 -1526.46758436973 0.482214461632 -1526.53300729718 -0.065422927446 -1526.93857047442 -0.405563177238 -1527.62687370828 -0.688303233860 -1527.66460540483 -0.037731696556 -1527.69944491062 -0.034839505791 -1527.70226082056 -0.002815909933 -1527.70276956200 -0.000508741445 -1527.70278780873 -0.000018246732 -1527.70279816219 -0.000010353454 -1527.70305283177 -0.000254669580 -1527.70306120035 -0.000008368586 -1527.70303743960 0.000023760751 -1527.70306583040 -0.000028390794 -1527.70306689932 -0.000001068925 -1527.70306690213 -0.000000002810 -1527.70306690299 -0.000000000854 -1527.70306690324 -0.000000000250 -1527.70306690325 -0.000000000015 -1527.70306690 20 1.520989737793e+03 -8.925020777336e+03 3.201921493682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.36D+02 9.99D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.77D+02 4.17D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 9.93D-01 1.23D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 5.28D-04 1.74D-03. 107 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 8.08D-08 1.88D-05. 16 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 9.21D-12 3.62D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 5.08D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 702 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.988 -40.975 282.878 -30.632 -24.419 195.874 591.273 -71.169 615.121 -100.857 -93.694 467.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10517S 2017-12-14T21:25:42.000+01:00 -88.28408 -18.80840 -18.75596 -18.75585 -14.03586 -9.97154 -9.96827 -9.96387 -9.94964 -9.93122 -9.93066 -9.92612 -9.92301 -9.92298 -9.92175 -9.92050 -9.91837 -9.91431 -9.91117 -9.91071 -9.90951 -9.90944 -9.90777 -9.90505 -9.90482 -9.90447 -9.90361 -7.87518 -5.89523 -5.89335 -5.89214 -0.99546 -0.96132 -0.87003 -0.83912 -0.80233 -0.78792 -0.77742 -0.73120 -0.72050 -0.70845 -0.69792 -0.68161 -0.66470 -0.66093 -0.63992 -0.63162 -0.61040 -0.58091 -0.57668 -0.55879 -0.55483 -0.54175 -0.52142 -0.50454 -0.49969 -0.47654 -0.45968 -0.44494 -0.43877 -0.43414 -0.43075 -0.41961 -0.41819 -0.41315 -0.39932 -0.39777 -0.39666 -0.39146 -0.38843 -0.38417 -0.37986 -0.37428 -0.37072 -0.36559 -0.36406 -0.35549 -0.35383 -0.35227 -0.33895 -0.33695 -0.33211 -0.32676 -0.32253 -0.31744 -0.31293 -0.30717 -0.29747 -0.28412 -0.25827 -0.24259 -0.24139 -0.23661 -0.23310 -0.23230 -0.22828 -0.22429 -0.22218 -0.20140 -0.18853 -0.09049 -0.06459 -0.05466 -0.04921 -0.04379 -0.03657 -0.01907 -0.00740 0.00525 0.01459 0.06589 0.06890 0.07467 0.08044 0.08633 0.09534 0.09679 0.10561 0.10840 0.11034 0.12277 0.12612 0.12982 0.13106 0.13336 0.13502 0.13692 0.13844 0.14011 0.14320 0.14933 0.15661 0.15946 0.16330 0.16544 0.17094 0.18301 0.18786 0.18995 0.19743 0.20352 0.20612 0.21540 0.21827 0.22601 0.22827 0.23357 0.23643 0.24986 0.25816 0.26081 0.26455 0.26803 0.27122 0.27511 0.27791 0.28346 0.28656 0.29420 0.30328 0.31082 0.31825 0.32165 0.32723 0.33144 0.33739 0.33802 0.34623 0.34873 0.35321 0.35411 0.35692 0.36023 0.36473 0.36621 0.36908 0.37234 0.37592 0.38001 0.38069 0.38511 0.38667 0.39445 0.39710 0.40151 0.40662 0.41338 0.41446 0.42030 0.42344 0.42891 0.43960 0.44491 0.45302 0.46358 0.47242 0.47998 0.48218 0.48873 0.49974 0.50590 0.51729 0.51995 0.52362 0.52661 0.53653 0.54728 0.55814 0.56574 0.57569 0.60359 0.61370 0.61786 0.61894 0.62081 0.62629 0.62974 0.63521 0.63977 0.65112 0.66418 0.67884 0.69040 0.69654 0.70428 0.70735 0.72282 0.73042 0.74431 0.77010 0.78117 0.79473 0.80518 0.81222 0.83378 0.84541 0.85394 0.86474 0.87082 0.87807 0.89654 0.90799 0.92004 0.93040 0.93309 0.94249 0.95642 0.96122 0.98374 0.98771 0.99492 0.99809 1.00515 1.01181 1.02496 1.03613 1.04296 1.06880 1.07152 1.07999 1.08434 1.09096 1.11275 1.12081 1.12636 1.13870 1.14303 1.14828 1.16250 1.17826 1.18802 1.20526 1.20657 1.22271 1.23229 1.27614 1.28471 1.29617 1.33806 1.34869 1.35792 1.40197 1.44118 1.47494 1.48478 1.49698 1.51087 1.62267 1.84855 5.09507 5.15517 5.20602 7.44154 22.28648 22.29160 22.39961 22.52489 22.53027 22.54752 22.56219 22.57094 22.58025 22.58799 22.61498 22.63357 22.63594 22.67119 22.67327 22.67828 22.68524 22.70195 22.73331 22.78087 22.78510 22.79421 31.48699 41.44862 41.46775 41.58694 191.68846 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 S 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 H H H H H H H H H H H H H H H H H H H H H 0.918724 -0.270931 -0.526252 -0.514399 -0.284971 -0.374755 0.360270 0.350693 0.178128 0.148770 -0.022264 -0.630598 -0.376914 -0.367251 -0.362907 -0.375005 -0.446409 -0.225372 -0.271827 -0.261923 0.352478 -0.219410 -0.227984 0.333438 -0.418839 -0.806650 -0.805181 0.263487 0.260553 0.256996 0.223870 0.238203 0.249495 0.259418 0.261121 0.284516 0.298457 0.228850 0.225286 0.231821 0.232140 0.243506 0.238236 0.227278 0.231017 0.228801 0.232957 0.231330 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 S 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 0.918724 -0.270931 -0.526252 -0.514399 -0.284971 -0.111267 0.360270 0.350693 0.178128 0.148770 -0.022264 0.110819 -0.138711 -0.117756 -0.103489 -0.113883 -0.161893 0.073085 -0.042977 -0.036637 0.352478 0.012412 0.004157 0.333438 -0.175333 -0.110118 -0.112092 0.00000 -1.34680990e+00 6.14890049e-01 1.61165761e+00 3.59988455e+02 -4.09751639e+01 2.82878379e+02 -3.06316398e+01 -2.44189101e+01 1.95874411e+02 -12.6228 -5.9647 -0.0008 -0.0006 -0.0001 1.8808 6.6338 26.6128 38.0535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3986 26.4987 38.0412 53.2766 66.1717 73.9561 103.1188 108.0759 121.6977 127.5016 147.4360 156.6644 164.0005 188.8214 198.9453 222.9415 229.4815 231.5516 253.2042 261.7185 279.2681 293.1379 303.7119 304.6238 329.3338 352.9337 372.1593 398.0234 404.8556 410.3769 443.4420 444.8043 464.1256 476.6848 509.7207 519.3401 525.4230 540.4400 560.5994 576.1359 613.6634 615.3573 621.7086 663.3744 700.6123 714.7138 722.5663 734.8488 751.5040 761.6422 763.9765 794.4304 822.9379 831.9260 835.1390 842.5939 863.1875 866.5874 874.7827 894.5160 902.0282 934.3169 944.3444 947.1659 968.2204 979.1716 979.9845 988.4711 993.3855 1029.6560 1031.5129 1033.5664 1035.7583 1054.1021 1077.0732 1091.3801 1096.5953 1113.7331 1131.5341 1134.1255 1166.5533 1167.6535 1175.0063 1183.9539 1195.6811 1207.9995 1215.2817 1236.3054 1242.4857 1272.3642 1275.0971 1284.1946 1313.9265 1374.6930 1390.4571 1392.0737 1394.1207 1394.5800 1404.9093 1414.3024 1440.6499 1442.5021 1448.2572 1460.4913 1467.6367 1471.6627 1472.7859 1475.0688 1480.3283 1481.4643 1484.1611 1579.4393 1579.8406 1600.7977 1608.4951 1610.7170 1631.5312 2944.8241 2967.7336 2972.4834 2974.2898 3044.4161 3048.7992 3055.8216 3089.0146 3091.6628 3101.6551 3130.4114 3132.4667 3136.8642 3140.2432 3143.9688 3147.1732 3159.7609 3160.8392 3167.8691 3173.0060 3174.8828 5.0157 5.1925 3.8932 4.7446 5.1336 6.0340 3.8578 1.0596 6.9330 3.5005 4.3050 3.7675 1.1648 3.9165 2.7162 2.3191 2.2953 5.8903 5.2539 3.9921 6.0128 2.6552 5.8509 4.2680 4.6882 5.0792 5.2071 4.8374 5.3540 5.6074 3.4023 2.9456 3.5975 5.3434 4.3122 4.1162 4.7550 4.5232 3.8692 5.7305 6.3099 6.5766 6.0699 6.3186 3.8838 2.9990 3.9267 4.3172 5.1834 1.4178 1.2858 13.7503 3.2480 3.0603 1.3466 5.1631 1.5213 2.9101 2.3769 5.3724 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