Gaussian 09 GINC-KIMIK2027 CBGUSER 000149564 EM64L-G09RevD.01 28-Jul-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 388.3146999999997 0 1 AuxInfo=1/0/N:29,28,26,27,16,20,23,25,18,21,15,24,19,22,11,10,13,12,14,17,9,8,6,5,7,3,4,2,1/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:49SOO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s6s10;s6s11;s5;s10;s11;s2s14;s12;s8s15;s13;s14;s7;s18s19;s17s22;s21s22;s16;s20s26;s1;s2;s5;s15;s16;s18;s20;s21;s24;s23;s25;s26;s27;s7;s8;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7540.inp" -scrdir="/scratch/" chk=000149564.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149564 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 32 16 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 12 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 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 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 0 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 0 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 (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 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 25 26 26 27 28 28 28 29 29 29 3 4 7 28 17 29 9 14 30 12 13 22 41 19 42 43 10 11 12 15 13 16 18 20 17 21 19 31 26 32 24 23 33 23 27 34 25 35 24 25 37 36 38 27 39 40 44 45 46 47 48 49 1.4511 1.4494 1.7223 1.7789 1.3632 1.4258 1.4212 1.4011 1.0157 1.3471 1.347 1.4277 1.0289 1.4092 1.0113 1.0113 1.3986 1.3985 1.405 1.4059 1.4052 1.4059 1.3924 1.3923 1.4004 1.4001 1.3916 1.0877 1.3916 1.0868 1.395 1.397 1.0885 1.389 1.3971 1.0885 1.3947 1.0869 1.3949 1.3949 1.087 1.0876 1.0869 1.3889 1.0857 1.0861 1.0915 1.0924 1.0911 1.0946 1.0947 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 17 9 9 14 12 1 1 22 19 19 42 5 5 10 9 9 12 9 9 13 6 6 10 6 6 11 5 5 17 10 10 19 11 11 26 2 2 14 12 12 23 8 8 15 13 13 27 14 14 25 7 7 24 18 18 19 17 17 22 21 21 22 16 16 27 20 20 26 1 1 1 44 44 45 2 2 2 47 47 48 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 7 28 7 28 28 29 14 30 30 13 22 41 41 42 43 43 10 11 11 12 15 15 13 16 16 10 18 18 11 20 20 17 21 21 19 31 31 26 32 32 14 24 24 23 33 33 15 23 23 27 34 34 25 35 35 24 25 25 19 37 37 22 36 36 22 38 38 27 39 39 26 40 40 44 45 46 45 46 46 47 48 49 48 49 49 120.5557 108.423 106.8649 110.9418 107.8687 100.1734 116.9981 132.2991 112.7862 114.8839 120.0956 118.1971 115.0918 113.9067 120.0426 120.0791 119.8779 119.7415 119.6897 120.5688 117.7797 121.7775 120.4428 117.7767 121.7779 120.4454 121.8892 120.0592 118.0516 121.8901 120.0615 118.0484 120.9843 119.7709 119.2449 120.3779 121.3061 118.3155 120.3718 122.0259 117.6016 120.5311 119.0988 120.3701 121.6533 119.7659 118.5808 120.2761 120.2142 119.5097 121.655 119.7724 118.5725 120.3846 121.3368 118.2784 120.0294 119.969 120.0016 119.9648 119.2346 120.8006 119.9955 119.7777 120.2268 120.0034 119.1272 120.8645 119.5192 120.2426 120.2381 119.9601 119.9302 120.1097 109.0408 107.8706 109.355 109.716 111.1937 109.5981 110.8848 110.4066 108.2456 109.9998 108.6034 108.6339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 28 28 3 3 3 4 4 4 7 7 7 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 1 1 41 41 42 42 43 43 5 5 11 11 5 5 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 6 6 10 10 6 6 11 11 5 5 21 21 5 5 17 17 10 10 31 31 11 11 32 32 2 2 14 14 12 12 33 33 8 8 15 15 13 13 34 34 14 14 35 35 7 7 25 25 7 7 24 24 16 16 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 22 22 22 22 22 22 22 22 26 26 26 26 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 22 22 22 22 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 26 26 26 26 24 24 24 24 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 22 41 22 41 22 41 44 45 46 44 45 46 44 45 46 14 24 47 48 49 10 11 10 11 17 21 17 21 10 18 11 20 24 25 24 25 15 23 15 23 12 15 12 15 13 16 13 16 6 18 6 18 19 31 19 31 6 20 6 20 26 32 26 32 23 33 23 33 27 34 27 34 2 24 2 24 25 35 25 35 8 23 8 23 27 39 27 39 22 36 22 36 19 37 19 37 18 37 18 37 26 40 26 40 22 38 22 38 17 36 17 36 21 38 21 38 20 40 20 40 -169.027 51.6163 -34.5024 -173.8592 79.2298 -60.127 -55.7854 63.3092 -177.5607 173.2281 -67.6773 51.4528 57.1634 176.258 -64.6119 -90.0025 89.961 59.2109 -62.9657 178.2438 -89.9752 90.0495 92.1925 -87.7828 179.9831 -0.0372 -2.2199 177.7598 -0.006 -179.9985 0.0037 -179.9983 -109.4148 70.6406 30.4018 -149.5428 -179.9127 0.1353 -0.1175 179.9306 -179.9867 0.0215 -0.0116 179.9966 179.9846 -0.0188 0.0095 -179.9939 0.0098 -179.9975 -179.9983 -0.0056 179.9975 -0.2662 0.006 179.7422 -0.0055 179.9965 179.9979 -0.0001 -179.995 0.3043 0.0015 -179.6992 179.989 -0.0023 -0.0039 -179.9952 179.9996 -0.0059 -0.0023 179.9922 -0.0519 179.9851 179.9683 0.0053 -179.9786 -0.1589 0.0014 179.8212 -179.9491 0.0032 0.3069 -179.7408 -0.0003 -179.9357 179.7133 -0.2221 -179.9749 0.0159 -0.0114 179.9795 0.013 179.992 -179.9956 -0.0166 179.9399 -0.0388 -0.0125 -179.9912 0.0035 179.9855 -179.991 -0.009 -0.002 179.1983 -179.8272 -0.6269 -179.9338 0.0754 0.0108 -179.98 179.9404 0.7543 -0.0041 -179.1902 -0.0021 -179.9841 179.9333 -0.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 19453 LenP2D= 58982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.13D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00296 0.00437 0.00622 0.00939 0.01390 0.01488 0.01569 0.01714 0.01831 0.01964 0.01994 0.02028 0.02049 0.02067 0.02078 0.02093 0.02107 0.02115 0.02135 0.02143 0.02154 0.02156 0.02160 0.02165 0.02171 0.02175 0.02185 0.02196 0.02202 0.02203 0.02220 0.02234 0.02300 0.02398 0.02651 0.02850 0.02988 0.03128 0.05585 0.05815 0.06315 0.06626 0.07715 0.10201 0.10418 0.10755 0.13532 0.14763 0.14833 0.15331 0.15790 0.15860 0.15885 0.15959 0.15993 0.15997 0.16001 0.16012 0.16018 0.16033 0.16154 0.16205 0.16302 0.16349 0.16551 0.16962 0.18224 0.21334 0.21609 0.21993 0.22354 0.22446 0.23033 0.23252 0.23898 0.24221 0.24442 0.24571 0.24667 0.24814 0.24988 0.25049 0.25613 0.25854 0.27157 0.27761 0.31748 0.34271 0.34329 0.34466 0.34569 0.34663 0.34709 0.34985 0.35001 0.35116 0.35161 0.35170 0.35205 0.35232 0.35273 0.35298 0.35423 0.36482 0.38819 0.39443 0.40156 0.41455 0.41702 0.42278 0.42423 0.42789 0.42859 0.43125 0.43950 0.44298 0.44615 0.44779 0.45174 0.45282 0.45599 0.45749 0.45840 0.46323 0.46360 0.46670 0.46821 0.46971 0.47201 0.47359 0.48444 0.49761 0.51341 0.53185 0.54445 0.55834 0.57157 0.70711 0.94208 4.13080 RFO step: Lambda=-9.57861417D-08. 1 2 0.00104566 0.00000054 0.00000040 0.00000020 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 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 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 3.14052 3.24051 5.63511 3.66349 2.65076 2.77113 2.67518 2.60581 1.94309 2.56617 2.60775 2.54882 1.97697 2.58631 1.92656 2.00306 2.73104 2.71327 2.78297 2.67493 2.74827 2.71437 2.73570 2.70717 2.74615 2.70122 2.68305 2.06179 2.64134 2.07145 2.61800 2.61054 2.06780 2.74728 2.63798 2.06795 2.61811 2.06422 2.76038 2.75704 2.07231 2.06977 2.06599 2.70539 2.07046 2.06932 2.07836 2.07702 2.07764 2.09018 2.09065 2.07716 1.94805 2.31531 1.78371 1.58068 1.71940 2.01878 2.05580 2.24506 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-0.00016 -0.00014 0.00004 0.00006 -0.00004 -0.00001 -0.00018 0.00050 -0.00003 0.00066 0.00001 0.00000 -0.00006 -0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00009 0.00005 -0.00007 0.00006 -0.00060 0.00015 -0.00052 -0.00008 0.00004 -0.00015 -0.00003 0.00000 0.00000 -0.00002 -0.00002 3.14063 3.24056 5.63776 3.66349 2.65073 2.77122 2.67527 2.60574 1.94310 2.56613 2.60768 2.54865 1.97694 2.58626 1.92657 2.00312 2.73101 2.71322 2.78303 2.67492 2.74834 2.71437 2.73566 2.70720 2.74623 2.70124 2.68306 2.06179 2.64132 2.07145 2.61798 2.61054 2.06780 2.74730 2.63796 2.06796 2.61808 2.06422 2.76031 2.75708 2.07231 2.06978 2.06600 2.70541 2.07046 2.06932 2.07835 2.07704 2.07764 2.09019 2.09063 2.07716 1.94783 2.31608 1.78367 1.58001 1.71928 2.01865 2.05594 2.24512 2.03799 1.99657 2.06536 1.61426 1.73068 1.94848 2.11219 2.07405 2.09578 2.13578 2.05017 2.09314 2.02773 2.18302 2.07135 2.06375 2.15557 2.06367 2.17131 2.04595 2.06528 2.14343 2.05439 2.08526 2.05089 2.15662 2.07546 2.12518 2.13272 2.02467 2.10906 2.09485 2.07857 1.96574 2.20501 2.11191 2.12473 2.03198 2.12644 2.07813 2.12438 2.08045 2.10937 2.04318 2.13062 2.09666 2.07766 2.10713 2.19999 2.03287 2.05032 2.09670 2.10649 2.07998 2.09812 2.11711 2.06764 2.12325 2.12401 2.03592 2.10660 2.08983 2.08659 2.09130 2.10112 2.09059 1.87033 1.83150 1.87669 1.95444 1.96846 1.95329 1.93061 1.93343 1.83936 1.91971 1.91901 1.92038 -2.18692 2.13470 -0.08153 -2.04309 1.65864 -0.30292 -1.12538 0.95502 3.03715 -3.12213 -1.04173 1.04040 1.50797 -2.69482 -0.61269 -3.11164 -0.00457 1.07154 -1.06188 -3.13832 -0.70759 2.53132 2.33822 -0.70606 2.77829 -0.34091 -0.26941 2.89457 -0.01883 -3.12117 -0.03051 3.12693 -1.78501 1.35580 -0.02438 3.11643 3.13400 0.01566 0.04435 -3.07399 -3.08461 0.00606 -0.04266 3.04802 3.04619 -0.11714 -0.00057 3.11928 0.05513 -3.12612 -3.03897 0.06297 3.10862 0.00642 -0.08505 3.09593 0.04012 -3.11759 -3.08090 0.04458 3.11496 -0.06716 -0.04837 3.05270 3.08817 -0.04448 -0.01663 3.13391 3.11511 -0.02059 -0.01119 3.13630 0.12308 -2.98607 -3.03982 0.13421 2.97453 -0.10442 -0.14438 3.05985 -3.06005 0.05888 0.04445 -3.11980 0.01842 3.13980 -3.08302 0.03836 -3.12838 -0.01424 -0.02397 3.09018 -0.00998 3.13467 3.12219 -0.01635 3.10851 -0.03609 -0.00980 3.12879 -0.01969 -3.14128 3.11571 -0.00588 0.04645 -3.09496 3.12434 -0.01707 3.06733 -0.04759 -0.07347 3.09480 -3.07774 0.06368 0.06314 -3.07863 0.01645 3.13816 -3.10496 0.01675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.005799 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 25 26 26 27 28 28 28 29 29 29 3 4 7 28 17 29 9 14 30 12 13 22 41 19 42 43 10 11 12 15 13 16 18 20 17 21 19 31 26 32 24 23 33 23 27 34 25 35 24 25 37 36 38 27 39 40 44 45 46 47 48 49 1.6619 1.7148 2.982 1.9386 1.4027 1.4664 1.4156 1.3789 1.0282 1.358 1.38 1.3488 1.0462 1.3686 1.0195 1.06 1.4452 1.4358 1.4727 1.4155 1.4543 1.4364 1.4477 1.4326 1.4532 1.4294 1.4198 1.0911 1.3977 1.0962 1.3854 1.3814 1.0942 1.4538 1.396 1.0943 1.3854 1.0923 1.4607 1.459 1.0966 1.0953 1.0933 1.4316 1.0956 1.095 1.0998 1.0991 1.0994 1.1061 1.1063 1.0992 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 17 9 9 14 12 1 1 22 19 19 42 5 5 10 9 9 12 9 9 13 6 6 10 6 6 11 5 5 17 10 10 19 11 11 26 2 2 14 12 12 23 8 8 15 13 13 27 14 14 25 7 7 24 18 18 19 17 17 22 21 21 22 16 16 27 20 20 26 1 1 1 44 44 45 2 2 2 47 47 48 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 7 28 7 28 28 29 14 30 30 13 22 41 41 42 43 43 10 11 11 12 15 15 13 16 16 10 18 18 11 20 20 17 21 21 19 31 31 26 32 32 14 24 24 23 33 33 15 23 23 27 34 34 25 35 35 24 25 25 19 37 37 22 36 36 22 38 38 27 39 39 26 40 40 44 45 46 45 46 46 47 48 49 48 49 49 111.6149 132.6576 102.1988 90.5662 98.5142 115.6674 117.7888 128.6324 116.7695 114.3998 118.3317 92.5076 99.2062 111.6368 121.0094 118.8376 120.0894 122.3756 117.4651 119.9239 116.1806 125.0796 118.6772 118.2496 123.4989 118.2402 124.4124 117.2174 118.3332 122.8084 117.7083 119.4772 117.5113 123.5614 118.9151 121.7664 122.1994 115.9992 120.8403 120.0238 119.0957 112.6258 126.3389 121.0054 121.74 116.4189 121.8391 119.0685 121.7163 119.2019 120.8581 117.0662 122.0748 120.1303 119.0407 120.7301 126.0527 116.472 117.4753 120.1289 120.694 119.1769 120.2105 121.3043 118.4661 121.6526 121.6971 116.6503 120.6979 119.7382 119.5538 119.823 120.3837 119.7834 107.1515 104.9428 107.5276 111.9845 112.7814 111.918 110.6116 110.7763 105.391 109.991 109.9603 110.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 28 28 3 3 3 4 4 4 7 7 7 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 1 1 41 41 42 42 43 43 5 5 11 11 5 5 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 6 6 10 10 6 6 11 11 5 5 21 21 5 5 17 17 10 10 31 31 11 11 32 32 2 2 14 14 12 12 33 33 8 8 15 15 13 13 34 34 14 14 35 35 7 7 25 25 7 7 24 24 16 16 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 22 22 22 22 22 22 22 22 26 26 26 7 7 7 7 7 7 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 22 22 22 22 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 26 26 26 26 24 24 24 24 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 22 41 22 41 22 41 44 45 46 44 45 46 44 45 46 14 24 47 48 49 10 11 10 11 17 21 17 21 10 18 11 20 24 25 24 25 15 23 15 23 12 15 12 15 13 16 13 16 6 18 6 18 19 31 19 31 6 20 6 20 26 32 26 32 23 33 23 33 27 34 27 34 2 24 2 24 25 35 25 35 8 23 8 23 27 39 27 39 22 36 22 36 19 37 19 37 18 37 18 37 26 40 26 40 22 38 22 38 17 36 17 36 21 38 21 38 20 40 20 -125.291 122.3141 -4.6255 -117.0205 95.1054 -17.2896 -64.4521 54.7477 174.0518 -178.8733 -59.6734 59.6306 86.3641 -154.4361 -35.132 -178.2853 -0.2714 61.4437 -60.7883 -179.7523 -40.5501 145.035 134.0032 -40.4118 159.1876 -19.5282 -15.4728 165.8114 -1.0815 -178.8243 -1.734 179.1716 -102.3046 77.655 -1.3721 178.5876 179.6034 0.9368 2.501 -176.1656 -176.6991 0.3734 -2.4173 174.6552 174.5083 -6.7367 -0.0497 178.7053 3.1412 -179.1393 -174.1282 3.5913 178.1392 0.377 -4.8554 177.3825 2.2943 -178.6267 -176.5273 2.5517 178.4767 -3.8493 -2.7681 174.9058 176.94 -2.5517 -0.9444 179.5638 178.4848 -1.177 -0.6408 179.6974 7.0511 -171.0823 -174.1714 7.6952 170.4218 -5.9888 -8.277 175.3124 -175.3372 3.3634 2.556 -178.7434 1.0532 179.8935 -176.6421 2.1982 -179.2329 -0.8446 -1.3719 177.0164 -0.5721 179.6033 178.8921 -0.9326 178.1048 -2.0679 -0.56 179.2673 -1.1272 -179.9809 178.5175 -0.3363 2.6593 -177.323 179.0085 -0.9739 175.7413 -2.6923 -4.218 177.3484 -176.3368 3.6464 3.6264 -176.3904 0.9426 179.8033 -177.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.3146999999997 AuxInfo=1/0/N:29,28,26,27,16,20,23,25,18,21,15,24,19,22,11,10,13,12,14,17,9,8,6,5,7,3,4,2,1/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:49SOO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s6s10;s6s11;s5;s10;s11;s2s14;s12;s8s15;s13;s14;s7;s18s19;s17s22;s21s22;s16;s20s26;s1;s2;s5;s15;s16;s18;s20;s21;s24;s23;s25;s26;s27;s7;s8;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.954521 0.000000 1.451059 7.192642 0.000000 1.449424 6.180530 2.518896 0.000000 6.618884 2.814403 7.958366 6.272991 0.000000 9.707793 6.975941 10.979491 8.893647 4.191293 0.000000 1.722318 4.822599 2.579067 2.617578 5.629113 8.985040 0.000000 8.217957 6.493701 9.616973 7.259575 5.101043 5.577528 8.299804 0.000000 7.547828 4.218966 8.876656 6.991902 1.421217 2.770076 6.661691 4.879050 0.000000 7.928607 5.055751 9.303880 7.167587 2.438842 2.405909 7.315583 3.717147 1.398565 0.000000 8.354894 5.055472 9.591639 7.848083 2.438132 2.405962 7.314791 6.125306 1.398483 2.429226 0.000000 9.044753 6.412694 10.380255 8.173341 3.707450 1.347054 8.477089 4.230723 2.400380 1.405040 2.764921 0.000000 9.406356 6.412577 10.629050 8.753494 3.707078 1.346974 8.476543 6.377651 2.400381 2.764875 1.405167 2.334219 0.000000 5.265918 2.399861 6.581602 5.036933 1.401121 5.237942 4.228055 5.548451 2.581333 3.449457 3.449117 4.727034 4.726891 0.000000 7.497345 4.898146 8.921247 6.690719 2.844257 3.681458 7.115045 2.428902 2.450200 1.405902 3.725590 2.439760 4.170199 3.574100 0.000000 8.379344 4.897616 9.516204 8.085684 2.843067 3.681488 7.113483 7.328744 2.450115 3.725588 1.405881 4.170225 2.439883 3.573501 4.900113 0.000000 4.875495 1.363227 6.146241 4.999291 2.438169 6.551972 3.721811 6.233619 3.814199 4.657095 4.656599 5.999259 5.998990 1.400445 4.552180 4.551220 0.000000 9.668026 7.390762 11.012981 8.664066 4.837174 2.373239 9.313709 3.703050 3.665408 2.398518 4.157265 1.392385 3.607949 5.771501 2.772222 5.562606 6.990620 0.000000 8.264129 6.149758 9.673450 7.308310 4.235763 4.168383 8.116704 1.409188 3.716159 2.427283 4.856271 2.821538 4.996085 4.897153 1.391560 6.133770 5.822902 2.412351 0.000000 10.345736 7.390451 11.485246 9.748387 4.836495 2.373150 9.312569 7.747330 3.665323 4.157165 2.398541 3.607932 1.392330 5.771147 5.562526 2.772299 6.990035 4.746159 6.354886 0.000000 4.618201 3.667627 5.874601 4.180846 2.423084 5.266235 3.721138 5.779768 3.057180 3.739551 3.739418 4.818778 4.818773 1.400056 3.928987 3.928801 2.416025 5.795340 5.101461 5.795211 0.000000 2.707095 3.653461 3.877291 3.017499 4.201443 7.664264 1.427680 7.212217 5.257981 5.955354 5.954996 7.151527 7.151348 2.800375 5.817419 5.816758 2.416029 8.043868 6.908745 8.043418 2.415909 0.000000 9.324616 7.290279 10.698189 8.281135 5.058947 3.658931 9.163045 2.425946 4.185034 2.786715 5.026775 2.435566 4.769679 5.852596 2.402077 6.409002 6.927483 1.397020 1.389013 6.012256 5.924528 7.948305 0.000000 3.690791 2.377833 4.868376 4.111495 3.711476 7.650949 2.444800 7.031898 5.001550 5.782986 5.782554 7.095884 7.095654 2.425433 5.588517 5.587688 1.395004 8.032501 6.763892 8.031965 2.789782 1.394850 7.900080 0.000000 3.343911 4.152855 4.520951 3.064833 3.701341 6.583199 2.444099 6.632820 4.450998 5.073102 5.072899 6.130110 6.130050 2.425010 5.093569 5.093240 2.789741 7.016802 6.153644 7.016569 1.394703 1.394901 7.036982 2.416015 0.000000 9.439732 6.149219 10.482344 9.167703 4.234592 4.168283 8.114708 8.546586 3.716035 4.856192 2.427207 4.996027 2.821518 4.896531 6.133716 1.391578 5.821851 6.354870 7.282758 2.412314 5.101240 6.907955 7.375683 6.762937 6.153241 0.000000 10.369993 7.289825 11.427087 9.944017 5.058003 3.658956 9.161194 8.728422 4.184988 5.026771 2.786751 4.769756 2.435641 5.852058 6.409016 2.402129 6.926579 6.012367 7.375789 1.397136 5.924286 7.947543 7.204997 7.899212 7.036551 1.388920 0.000000 1.778856 5.607384 2.601463 2.616754 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4.324646 2.826944 2.832500 3.922077 3.934749 4.761007 2.179996 2.771733 4.686017 3.469809 4.671027 3.736914 6.028179 1.092339 3.477920 4.601608 3.955415 2.158544 5.944199 6.533682 6.658453 5.879222 3.715940 2.607622 4.547882 5.616908 6.766829 0.000000 4.482313 2.792464 6.124529 4.227998 4.580807 8.676929 2.779922 6.662959 5.882364 6.349929 7.011003 7.822430 8.328368 3.473003 5.781390 7.136957 2.166962 8.587811 6.791609 9.500663 3.958341 2.204201 8.168088 1.095276 3.485161 8.461016 9.564316 4.798419 2.626000 4.609590 4.735966 6.354973 9.668145 10.457961 5.050428 0.000000 6.609952 8.328166 6.358678 5.355742 6.341752 4.552457 8.307542 2.716061 5.414600 3.972289 6.197254 3.468702 5.787163 6.535827 3.466164 7.628240 7.615881 2.158128 2.206930 6.958353 6.069685 7.627467 1.096618 8.088609 6.628575 8.510481 8.221505 7.498547 9.531411 7.151956 4.333255 8.162573 2.518537 6.957874 5.513294 8.991257 0.000000 3.659433 5.320271 4.442712 3.343000 4.629613 7.144184 2.561880 4.635933 5.139021 4.968834 6.361066 6.117721 7.250759 3.443792 4.260602 7.010993 3.926167 6.498240 4.796845 8.542459 2.169428 2.180534 5.948902 3.470380 1.093276 8.314863 9.015620 5.427487 6.243149 5.458675 3.639059 6.651806 7.481986 9.268109 2.518128 4.366536 6.597665 0.000000 11.102356 6.256002 12.236154 9.615318 4.932943 5.316011 10.103232 9.608799 4.687665 5.940689 3.455712 6.120266 3.938249 6.073872 7.212654 2.161797 6.780250 7.530967 8.417233 3.433829 6.888445 8.779631 8.539533 8.090464 8.180589 1.095639 2.190284 11.887698 7.301939 4.530667 7.458511 2.474525 7.880814 4.359279 6.671561 8.772007 9.580430 8.934545 0.000000 12.133046 8.080017 13.029945 10.525349 6.207800 4.572395 11.601726 9.858677 5.394745 6.209726 3.959984 5.777016 3.454734 7.471084 7.616740 3.444360 8.449838 6.967306 8.528450 2.166592 8.071677 10.280543 8.219885 9.775285 9.445994 2.192280 1.095036 12.969160 9.260342 6.053773 8.185629 4.338438 6.963955 2.530988 7.581430 10.576321 9.124200 10.060990 2.516029 0.000000 3.314338 5.035089 4.710542 3.954878 6.090204 9.709132 1.046168 6.529501 7.161358 7.266882 8.437104 8.665720 9.613173 4.752090 6.390090 8.791243 3.970874 9.139610 7.034794 10.894820 4.465403 1.988527 8.449778 2.602697 3.298207 10.156651 11.141917 4.072635 5.062650 6.450458 5.355775 8.114980 10.218773 11.764564 5.423429 2.438860 9.079300 3.596680 10.571281 12.191259 0.000000 4.355938 7.619556 3.931176 3.436856 6.266924 6.181178 6.556227 1.019490 5.858173 4.552823 7.046660 4.855073 7.133967 5.976421 3.338777 8.363234 6.716832 4.051893 2.085696 8.492587 5.391289 6.167987 2.682834 6.795383 5.461157 9.508360 9.571249 5.206183 8.602506 7.085350 3.591054 8.594529 4.804098 8.753236 5.203570 7.558375 2.502304 5.354702 10.490256 10.588016 7.235597 0.000000 2.887817 6.034548 3.098027 1.660705 5.051967 6.178855 4.889631 1.059974 5.015502 3.998845 6.376583 4.830588 6.825856 4.515203 2.589044 7.532100 5.061973 4.551232 2.096685 8.252225 4.003009 4.447463 3.416811 5.027693 3.929366 8.808435 9.132979 3.881229 6.942732 5.832362 2.291482 7.555288 5.535985 8.729048 4.121507 5.762177 3.769218 4.010354 9.693606 10.205511 5.523180 1.801793 0.000000 2.495083 7.247527 3.017331 3.725431 7.993308 10.606799 4.539292 5.749036 8.677399 8.185754 10.094798 9.333638 10.943117 6.992306 6.874668 10.863082 6.444092 9.269227 6.829535 12.345769 6.784371 5.118227 8.161328 5.518072 5.896601 12.243565 12.935992 1.099819 7.217224 8.395105 6.004201 10.476652 10.270224 13.010044 7.521933 5.365512 8.391464 6.020092 12.888614 14.023435 4.275840 6.006493 4.796671 0.000000 2.462763 6.799526 2.897663 2.883632 7.159855 9.279565 5.083998 4.382479 7.634013 6.977118 9.027047 7.999131 9.727351 6.391574 5.639167 9.931330 6.080660 7.831646 5.450842 11.125783 6.279237 5.233013 6.706909 5.508037 5.707971 11.270591 11.822658 1.099110 6.995304 7.589070 4.910167 9.695857 8.792873 11.709873 6.889635 5.589816 6.902085 5.930964 12.004387 12.899318 5.069608 4.614739 3.554966 1.822829 0.000000 2.500176 5.566277 3.740921 2.923379 6.506789 9.404681 4.049374 5.230242 7.290898 6.973231 8.664561 8.215511 9.597285 5.607011 5.786637 9.342210 4.933215 8.364429 6.035972 10.958764 5.706925 4.189705 7.429565 4.185432 5.060295 10.707298 11.456452 1.099439 5.514025 6.784635 4.832077 8.923517 9.406823 11.682396 6.543041 4.016696 7.857973 5.499764 11.310678 12.530019 3.763518 5.747228 4.252273 1.831611 1.821800 0.000000 5.911750 2.125029 7.541433 5.246304 4.575930 8.559198 5.072038 7.309383 5.855171 6.483183 6.773935 7.873608 8.076900 4.097385 6.132527 6.755248 2.771710 8.751828 7.237448 9.114801 5.181824 4.296302 8.497980 2.901311 5.251785 7.956252 9.065789 5.626792 1.106075 4.146192 5.215816 6.002353 9.777819 10.080510 6.173644 2.417166 9.374822 6.276827 8.194612 10.011971 4.713128 8.229581 6.553377 6.334849 6.138642 4.606188 0.000000 6.762553 2.127270 8.412311 6.175705 4.665996 8.912657 5.102350 8.263046 6.068182 6.964717 6.811746 8.368122 8.232030 4.115139 6.828395 6.494108 2.769703 9.408039 8.071080 9.150536 5.151272 4.298518 9.296187 2.897788 5.225303 7.622386 8.892371 6.852236 1.106323 4.178846 5.945309 5.547133 10.419662 10.193291 6.134606 2.425058 10.247513 6.239532 7.675396 9.783201 4.775800 9.233492 7.514480 7.481463 7.503717 5.908250 1.812191 0.000000 7.480554 2.052847 9.090613 6.593029 4.478177 8.374824 6.401561 8.321187 5.732093 6.679153 6.297035 7.962760 7.637112 4.427508 6.708733 5.936030 3.333399 9.050088 7.971999 8.449818 5.739423 5.434149 9.068373 3.981240 6.141170 6.949586 8.155729 7.346759 1.099186 3.711759 5.972313 5.104784 9.996237 9.465160 6.601810 3.720841 10.040705 7.223453 7.001182 8.996320 6.156436 9.291630 7.709969 8.107887 7.780281 6.352654 1.806010 1.806899 0.000000 0.2402351 0.1025710 0.0780429 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= 324 324 324 324 324 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 19750 LenP2D= 59687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.40D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 324 324 324 324 324 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1652.30224227113 -1652.34858002792 -0.046337756796 -1652.80918293357 -0.460602905645 -1652.89755115014 -0.088368216573 -1652.99653212750 -0.098980977365 -1653.01019556789 -0.013663440383 -1653.01822599096 -0.008030423069 -1653.01935264371 -0.001126652751 -1653.01945477057 -0.000102126867 -1653.01946119516 -0.000006424581 -1653.01929184041 0.000169354742 -1653.01930655042 -0.000014710009 -1653.01929935587 0.000007194548 -1653.01930786659 -0.000008510719 -1653.01930815477 -0.000000288180 -1653.01930816393 -0.000000009160 -1653.01930816489 -0.000000000958 -1653.01930816501 -0.000000000125 -1653.01930816499 0.000000000028 -1653.01930816 19 1.648978636707e+03 -9.548952408374e+03 3.408156091673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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. -2.03310214e-01 -1.56751589e+00 -2.82961958e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009791533 0.025398347 -0.116032011 -0.016935514 0.026014245 -0.031566443 0.147282044 0.063489119 0.075132384 -0.117918935 -0.095363937 0.092003325 0.006492792 0.000168145 -0.027628386 -0.028021099 -0.008131015 0.017305030 -0.025159270 0.037013311 -0.015708169 -0.011140356 0.010794189 0.004809047 0.022516843 0.004634779 0.004634576 0.029093502 -0.001183362 -0.016094344 0.025522744 0.000218922 -0.014712641 -0.014813543 0.017474645 0.006661578 -0.009004217 -0.011762502 0.004882685 -0.035855566 -0.006266155 0.013032917 0.009184064 -0.009597067 -0.005737080 0.005177105 0.028152651 -0.005008318 0.018553854 0.000574924 0.015327313 -0.011366787 -0.043567580 0.009124413 0.042369977 -0.014915755 -0.023395494 -0.025854785 0.032247107 0.013042436 0.005553802 0.000008160 0.013890030 0.013474194 0.005612972 0.007532015 -0.038965413 0.006848976 0.022313695 0.000910017 -0.001598696 -0.005093697 -0.008487258 -0.000963852 0.012468154 0.025388384 0.001812349 -0.015040135 -0.027207602 -0.010556735 0.016498942 0.012644577 -0.027986191 -0.033889740 0.001115052 -0.013179833 -0.009326588 0.003321586 0.003522352 -0.008977438 0.004051864 0.005045042 -0.001599220 0.005542258 -0.004967382 -0.002192132 -0.003721107 0.003346041 0.001949532 -0.002893180 -0.004883440 0.001932450 -0.005994022 -0.000821198 0.000428898 0.002742268 0.000810978 -0.006267457 -0.001693355 -0.005907212 0.001393270 0.003478988 0.000373101 0.003398613 0.002617496 0.005835742 -0.001802278 -0.004353654 0.004048889 0.002329122 0.004631822 -0.000896460 0.007553461 0.000861361 -0.004243791 0.000036538 0.003454568 -0.001645757 -0.001222272 0.002955666 0.002786601 -0.003105841 0.003275955 -0.004965599 0.000561564 -0.004637611 -0.000465437 -0.003187137 -0.004577238 -0.009150333 0.003481581 0.007532563 -0.006228931 0.000578916 -0.001353302 0.003016633 -0.004715664 0.147282044 0.026676552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1653.14834358387 -1653.14835127079 -0.000007686926 -1653.14820470792 0.000146562873 -1653.14834156147 -0.000136853552 -1653.14834327042 -0.000001708949 -1653.14835819567 -0.000014925246 -1653.14835858939 -0.000000393727 -1653.14835861693 -0.000000027539 -1653.14835861784 -0.000000000911 -1653.14835861815 -0.000000000303 -1653.14835861820 -0.000000000055 -1653.14835861812 0.000000000085 -1653.14835862 12 1.646003982790e+03 -9.559456316213e+03 3.416381680411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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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0.44270 0.15689 0.50449 0.24198 0.50250 0.21614 0.50523 0.25421 0.51060 0.25577 0.51075 0.25803 0.51209 0.23857 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 S O 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 C H H H H H H H H H H H H H H H H H H H H 0.862165 -0.309329 -0.616152 -0.676870 -0.446249 -0.013812 -0.307395 -0.669191 0.174809 0.344931 0.241439 -0.178489 -0.081730 0.266355 -0.514887 -0.395687 0.227174 -0.279895 0.443486 -0.309767 -0.300234 0.112756 -0.420041 -0.424033 -0.250998 -0.253309 -0.241174 -0.793910 -0.524194 0.351945 0.315813 0.228057 0.265795 0.267104 0.290632 0.246122 0.234067 0.268100 0.229223 0.234699 0.208505 0.304133 0.400407 0.253527 0.281364 0.240560 0.233625 0.231213 0.249343 0.00000 -4.94000086e-01 1.92800984e+00 -2.71289008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2556 4.9005 -6.8955 8.5521 -182.8961 -167.5591 -167.2649 13.2888 -30.6973 -6.6533 -10.3227 5.0143 5.3084 13.2888 -30.6973 -6.6533 -132.1466 134.3450 -50.8489 -120.6572 155.9568 -158.2467 -13.6654 79.3703 -39.3159 56.8840 -10890.0436 -4721.4510 -1639.8447 1263.6993 -536.4042 1491.3966 719.3616 -55.6200 747.2608 -2799.4827 -2307.0536 -1083.4569 416.5717 -217.3726 617.3338 0 -1653.1483586 5.771E-9 1.99E-5 -7.6746773,3.7279867,3.9466906,9.8799295,-22.8227219,-4.9465859 C01 [X(C21H20N4O3S1)] -0.4940001 1.9280098 -2.7128901 @ 0.000017029 -0.000023298 -0.000062383 -0.000013094 -0.000006299 -0.000000448 -0.000009329 -0.000045728 0.000041885 -0.000005888 -0.000011714 0.000011506 0.000004119 0.000043686 0.000026486 0.000027402 0.000034584 -0.000017582 -0.000012962 0.000056898 -0.000027901 -0.000078935 -0.000021630 -0.000007536 -0.000031961 0.000009801 -0.000011826 -0.000011994 -0.000004989 -0.000005396 0.000039670 0.000023134 -0.000011267 -0.000038608 -0.000023287 0.000013305 -0.000012095 -0.000033841 0.000018931 0.000027819 0.000003989 -0.000012158 0.000014016 -0.000018965 -0.000019167 0.000008346 -0.000019634 0.000002022 -0.000025906 -0.000017096 0.000028504 -0.000000634 0.000026202 -0.000000322 0.000012697 0.000002027 0.000009016 -0.000002041 0.000007523 -0.000006044 -0.000007996 -0.000001932 -0.000000649 -0.000008788 0.000021166 -0.000016384 -0.000009065 0.000010534 -0.000003777 0.000023139 -0.000052601 0.000036174 0.000017056 0.000002649 -0.000006217 0.000000268 0.000005509 -0.000003978 0.000003583 0.000005711 -0.000005079 0.000014654 0.000048878 0.000051813 0.000035524 0.000027650 -0.000005714 0.000017089 -0.000016389 -0.000011501 -0.000005654 0.000012193 0.000001742 0.000000796 0.000005464 -0.000005199 -0.000000509 -0.000002983 0.000004050 0.000000729 0.000006656 -0.000003699 0.000003070 -0.000001886 -0.000001197 0.000005892 0.000018939 0.000008232 -0.000005970 0.000003631 0.000002040 -0.000005398 0.000002568 0.000001724 0.000005041 0.000003856 -0.000006778 0.000003522 0.000006708 -0.000006156 -0.000014887 -0.000041013 0.000006631 0.000017957 0.000002400 0.000007547 0.000031502 0.000018190 0.000015629 -0.000009883 -0.000015141 -0.000000522 -0.000008461 -0.000011100 -0.000010294 -0.000009794 -0.000007025 0.000001865 -0.000001351 -0.000005289 -0.000009238 -0.000000423 -0.000013115 -0.000006096 0.000000703 -0.000015593 -0.000004591 388.3146999999997 AuxInfo=1/0/N:29,26,27,16,20,23,25,18,21,15,24,19,22,11,10,13,12,14,17,9,8,7,6,5,2;28,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:49S3OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s9;s9;s6s10;s6s11;s5;s10;s11;s2s14;s12;s8s15;s13;s14;s7;s18s19;s17s22;s21s22;s16;s20s26;s1;s2;s5;s15;s16;s18;s20;s21;s24;s23;s25;s26;s27;s7;s8;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149564 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H20N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.3146999999997 0 1 AuxInfo=1/0/N:29,26,27,16,20,23,25,18,21,15,24,19,22,11,10,13,12,14,17,9,8,7,6,5,2;28,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:49S3OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s9;s9;s6s10;s6s11;s5;s10;s11;s2s14;s12;s8s15;s13;s14;s7;s18s19;s17s22;s21s22;s16;s20s26;s1;s2;s5;s15;s16;s18;s20;s21;s24;s23;s25;s26;s27;s7;s8;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15851.inp" -scrdir="/scratch/" chk=000149564-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 000149564 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 32 16 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 12 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 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 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 0 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 0 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 (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| 0.000141 0.000044 0.085615 0.021209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.938949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2843.9222893670 338 788 338 107 107 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 49 49 49 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 0 388.3146999999997 AuxInfo=1/0/N:29,26,27,16,20,23,25,18,21,15,24,19,22,11,10,13,12,14,17,9,8,7,6,5,2;28,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:49S3OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s9;s9;s6s10;s6s11;s5;s10;s11;s2s14;s12;s8s15;s13;s14;s7;s18s19;s17s22;s21s22;s16;s20s26;s1;s2;s5;s15;s16;s18;s20;s21;s24;s23;s25;s26;s27;s7;s8;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.071839 0.000000 1.661892 7.616246 0.000000 1.714802 5.009407 2.793203 0.000000 6.183337 2.635333 7.381576 4.709496 0.000000 8.620526 6.815265 9.160237 6.978668 4.296203 0.000000 2.981971 4.982042 4.286045 3.454526 5.578538 8.972870 0.000000 3.914670 6.615300 3.881375 2.696903 5.268425 5.595884 5.844030 0.000000 6.740301 4.000658 7.700999 5.139247 1.415644 2.883929 6.533856 4.940009 0.000000 6.189688 4.897678 6.900088 4.538266 2.506726 2.504647 6.562143 3.709138 1.445202 0.000000 8.174160 4.815757 9.116110 6.573694 2.437305 2.488806 7.822275 6.191474 1.435799 2.494067 0.000000 7.337867 6.273163 7.822075 5.708730 3.804015 1.357959 7.916731 4.240854 2.476986 1.472685 2.812781 0.000000 8.982175 6.196540 9.730571 7.338707 3.759602 1.379963 8.935667 6.417693 2.480570 2.845228 1.454320 2.350956 0.000000 5.112641 2.376518 6.398103 3.839817 1.378935 5.314450 4.211333 4.966037 2.518523 3.155473 3.697126 4.585449 4.954698 0.000000 4.886227 4.893638 5.529261 3.230746 3.016987 3.753423 5.691036 2.403575 2.538437 1.415511 3.822463 2.484585 4.253048 3.112960 0.000000 9.018603 4.725502 10.106541 7.495421 2.885667 3.765705 8.261933 7.463825 2.530065 3.834443 1.436382 4.244641 2.480949 4.111523 5.063463 0.000000 4.956920 1.402721 6.467088 3.961096 2.421679 6.610876 3.733406 5.717881 3.762604 4.424052 4.845358 5.880756 6.178915 1.453202 4.184615 5.016834 0.000000 7.317763 7.344987 7.503066 5.783662 5.009648 2.395425 8.357664 3.712351 3.799460 2.507630 4.260393 1.447672 3.662657 5.576116 2.840292 5.691404 6.826661 0.000000 4.895442 6.210124 5.112710 3.406622 4.435503 4.227396 6.303854 1.368618 3.830283 2.477019 4.967394 2.872886 5.078086 4.443680 1.419808 6.304583 5.437837 2.457246 0.000000 10.401813 7.201412 11.160463 8.760713 4.928390 2.407274 10.233200 7.814560 3.790493 4.277540 2.493536 3.647995 1.432575 6.176079 5.683389 2.839519 7.334526 4.801229 6.461853 0.000000 4.579255 3.697179 5.652792 3.468784 2.474687 5.462929 3.668684 4.448204 3.078881 3.269058 4.297475 4.587490 5.342355 1.429427 2.979439 4.905412 2.482702 5.354802 4.061469 6.619976 0.000000 3.326154 3.799282 4.751540 3.082342 4.239384 7.792697 1.348778 5.318869 5.245245 5.405133 6.510395 6.806691 7.668546 2.869170 4.684530 6.924243 2.467701 7.398080 5.518817 8.945756 2.483841 0.000000 6.268643 7.333262 6.286443 4.844441 5.266614 3.672423 7.679506 2.465498 4.318086 2.875969 5.129875 2.471486 4.819627 5.533550 2.478610 6.555431 6.661206 1.381437 1.453800 6.066356 5.157430 6.873957 0.000000 4.152099 2.487964 5.736215 3.620523 3.692754 7.707558 2.504390 5.864685 4.939079 5.373129 6.113558 6.841397 7.399504 2.470871 4.838059 6.340852 1.385383 7.616102 5.891248 8.606179 2.863375 1.460728 7.236824 0.000000 3.667735 4.227369 4.774023 3.043978 3.715825 6.733656 2.387912 4.606620 4.425939 4.450245 5.679117 5.748880 6.705260 2.439447 3.817640 6.248035 2.834088 6.309175 4.624016 7.997123 1.385444 1.458964 5.857678 2.495752 0.000000 10.401418 5.973772 11.454446 8.859813 4.280435 4.221155 9.628576 8.655519 3.797600 4.957438 2.464818 5.044591 2.842857 5.503307 6.277875 1.397736 6.371133 6.445599 7.426133 2.446644 6.249634 8.295660 7.480406 7.698122 7.594470 0.000000 11.038102 7.113236 11.942960 9.431499 5.139667 3.693374 10.545532 8.815424 4.299753 5.142876 2.865050 4.809874 2.460168 6.407809 6.545273 2.458934 7.421405 6.075299 7.499418 1.395957 7.008328 9.224543 7.275082 8.740812 8.387502 1.431634 0.000000 1.938632 6.384084 2.807444 2.771862 6.996551 9.551596 4.202194 4.845999 7.640017 7.139232 9.051768 8.290592 9.882766 6.069140 5.839853 9.847554 5.597309 8.265604 5.848819 11.281663 5.934204 4.510846 7.201665 4.822570 5.192561 11.219263 11.883806 0.000000 6.502283 1.466416 8.131677 5.713956 4.096801 8.213831 5.306328 7.632384 5.441713 6.285972 6.209285 7.661320 7.580673 3.736220 6.155321 6.002091 2.456823 8.681056 7.390823 8.526863 4.933319 4.372679 8.581778 2.912963 5.177050 7.154232 8.347824 6.478535 0.000000 6.800545 2.155602 8.103075 5.365754 1.028237 4.801199 6.080460 6.085348 2.091064 3.305419 2.672321 4.490581 4.062017 2.032286 3.862532 2.702939 2.517379 5.752709 5.270573 5.048944 3.344672 4.741830 6.076033 3.898799 4.471118 4.025868 5.040178 7.404272 3.537880 0.000000 4.042869 4.142255 4.934291 2.369565 2.770447 4.684062 4.718297 2.572536 2.839360 2.199996 4.256881 3.494920 4.972128 2.468738 1.091052 5.303313 3.310010 3.929234 2.136437 6.392893 2.409409 3.707066 3.443662 3.823960 3.049336 6.621313 7.094802 4.970374 5.313203 3.570178 0.000000 8.701580 3.944787 9.911944 7.278785 2.577595 4.673297 7.658806 7.639812 2.789296 4.222627 2.200094 4.931990 3.479874 3.628083 5.260221 1.096164 4.320555 6.367396 6.605063 3.934115 4.559421 6.326700 7.069734 5.629513 5.812086 2.155300 3.445481 9.501790 5.157205 2.194206 5.276059 0.000000 8.342583 8.334732 8.425501 6.841035 5.940383 2.566190 9.420627 4.626529 4.643648 3.480837 4.841774 2.168575 3.943975 6.593214 3.933536 6.228269 7.868477 1.094234 3.465546 4.827953 6.369200 8.468367 2.168082 8.691447 7.341595 6.786038 6.190103 9.278289 9.680702 6.635113 5.022921 7.020836 0.000000 11.053561 8.208659 11.691920 9.403282 5.877698 2.584104 11.068235 8.176466 4.641275 4.867354 3.467277 3.938662 2.162509 7.095667 6.227234 3.933228 8.298189 4.835164 6.807937 1.094314 7.440172 9.809331 6.184730 9.542419 8.796686 3.454869 2.183718 11.941732 9.539828 6.056625 7.048304 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3.659433 5.320272 4.442712 3.343000 4.629614 7.144184 2.561879 4.635933 5.139021 4.968834 6.361067 6.117722 7.250760 3.443792 4.260602 7.010993 3.926167 6.498241 4.796846 8.542459 2.169428 2.180534 5.948901 3.470380 1.093277 8.314863 9.015620 5.427487 6.243148 5.458676 3.639059 6.651806 7.481987 9.268109 2.518129 4.366536 6.597666 0.000000 11.102356 6.256003 12.236155 9.615319 4.932943 5.316011 10.103232 9.608800 4.687665 5.940689 3.455713 6.120266 3.938249 6.073873 7.212655 2.161797 6.780250 7.530967 8.417233 3.433829 6.888446 8.779632 8.539533 8.090465 8.180590 1.095638 2.190285 11.887699 7.301939 4.530667 7.458511 2.474525 7.880814 4.359279 6.671561 8.772007 9.580430 8.934546 0.000000 12.133047 8.080018 13.029946 10.525350 6.207801 4.572396 11.601726 9.858678 5.394746 6.209726 3.959985 5.777016 3.454734 7.471084 7.616741 3.444360 8.449839 6.967307 8.528451 2.166592 8.071678 10.280544 8.219886 9.775285 9.445994 2.192281 1.095036 12.969160 9.260342 6.053773 8.185629 4.338438 6.963955 2.530989 7.581430 10.576321 9.124200 10.060990 2.516028 0.000000 3.314338 5.035089 4.710543 3.954879 6.090204 9.709132 1.046169 6.529501 7.161358 7.266882 8.437103 8.665720 9.613174 4.752090 6.390090 8.791242 3.970874 9.139610 7.034794 10.894820 4.465403 1.988527 8.449778 2.602697 3.298207 10.156651 11.141917 4.072636 5.062650 6.450458 5.355775 8.114980 10.218773 11.764564 5.423429 2.438860 9.079300 3.596680 10.571281 12.191259 0.000000 4.355938 7.619556 3.931176 3.436855 6.266924 6.181178 6.556227 1.019491 5.858173 4.552824 7.046660 4.855073 7.133968 5.976422 3.338777 8.363234 6.716832 4.051894 2.085696 8.492588 5.391289 6.167988 2.682835 6.795383 5.461158 9.508361 9.571249 5.206182 8.602506 7.085351 3.591054 8.594529 4.804099 8.753236 5.203570 7.558375 2.502304 5.354703 10.490257 10.588017 7.235598 0.000000 2.887817 6.034548 3.098027 1.660704 5.051968 6.178856 4.889631 1.059974 5.015503 3.998845 6.376583 4.830588 6.825857 4.515203 2.589044 7.532101 5.061973 4.551233 2.096685 8.252225 4.003008 4.447463 3.416812 5.027693 3.929366 8.808436 9.132979 3.881228 6.942732 5.832363 2.291483 7.555289 5.535986 8.729048 4.121507 5.762177 3.769219 4.010354 9.693607 10.205512 5.523180 1.801793 0.000000 2.495082 7.247527 3.017331 3.725431 7.993308 10.606799 4.539292 5.749036 8.677399 8.185755 10.094798 9.333638 10.943117 6.992306 6.874668 10.863082 6.444092 9.269227 6.829535 12.345770 6.784370 5.118227 8.161329 5.518072 5.896601 12.243565 12.935992 1.099819 7.217224 8.395105 6.004201 10.476653 10.270225 13.010044 7.521933 5.365513 8.391464 6.020091 12.888614 14.023435 4.275840 6.006493 4.796671 0.000000 2.462763 6.799526 2.897663 2.883632 7.159855 9.279565 5.083998 4.382479 7.634013 6.977118 9.027047 7.999131 9.727351 6.391574 5.639166 9.931329 6.080660 7.831646 5.450842 11.125783 6.279236 5.233013 6.706909 5.508036 5.707971 11.270591 11.822658 1.099110 6.995304 7.589070 4.910166 9.695857 8.792873 11.709872 6.889635 5.589817 6.902084 5.930964 12.004387 12.899318 5.069609 4.614738 3.554966 1.822829 0.000000 2.500175 5.566277 3.740921 2.923379 6.506788 9.404681 4.049373 5.230241 7.290898 6.973231 8.664560 8.215511 9.597285 5.607012 5.786637 9.342210 4.933215 8.364429 6.035972 10.958764 5.706924 4.189705 7.429564 4.185432 5.060295 10.707298 11.456452 1.099439 5.514025 6.784636 4.832077 8.923517 9.406823 11.682396 6.543040 4.016697 7.857973 5.499763 11.310678 12.530019 3.763518 5.747228 4.252273 1.831611 1.821800 0.000000 5.911751 2.125029 7.541434 5.246305 4.575930 8.559198 5.072038 7.309383 5.855171 6.483183 6.773935 7.873609 8.076900 4.097386 6.132528 6.755248 2.771711 8.751828 7.237449 9.114801 5.181825 4.296302 8.497980 2.901311 5.251785 7.956252 9.065789 5.626793 1.106075 4.146192 5.215816 6.002353 9.777819 10.080510 6.173644 2.417166 9.374823 6.276828 8.194613 10.011971 4.713128 8.229581 6.553378 6.334849 6.138643 4.606189 0.000000 6.762553 2.127270 8.412311 6.175705 4.665996 8.912658 5.102350 8.263046 6.068181 6.964717 6.811746 8.368122 8.232031 4.115140 6.828395 6.494108 2.769703 9.408039 8.071079 9.150536 5.151272 4.298518 9.296187 2.897788 5.225302 7.622387 8.892372 6.852235 1.106323 4.178846 5.945308 5.547134 10.419662 10.193291 6.134606 2.425057 10.247513 6.239532 7.675397 9.783202 4.775800 9.233492 7.514479 7.481462 7.503716 5.908250 1.812190 0.000000 7.480555 2.052848 9.090614 6.593030 4.478177 8.374824 6.401561 8.321187 5.732093 6.679153 6.297036 7.962760 7.637112 4.427509 6.708733 5.936030 3.333400 9.050088 7.971999 8.449818 5.739424 5.434149 9.068373 3.981240 6.141170 6.949587 8.155729 7.346759 1.099186 3.711759 5.972313 5.104785 9.996237 9.465160 6.601810 3.720841 10.040706 7.223454 7.001183 8.996320 6.156436 9.291630 7.709969 8.107887 7.780281 6.352654 1.806009 1.806899 0.000000 C21H20N4O3S 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 0 388.3146999999997 AuxInfo=1/0/N:29,26,27,16,20,23,25,18,21,15,24,19,22,11,10,13,12,14,17,9,8,7,6,5,2;28,3,4,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:49S3OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5;s9;s9;s6s10;s6s11;s5;s10;s11;s2s14;s12;s8s15;s13;s14;s7;s18s19;s17s22;s21s22;s16;s20s26;s1;s2;s5;s15;s16;s18;s20;s21;s24;s23;s25;s26;s27;s7;s8;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2402351 0.1025710 0.0780429 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= 23871 NPrTT= 121946 LenC2= 19750 LenP2D= 59687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.40D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 324 324 324 324 324 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1652.44712559500 -1652.00800864705 0.439116947950 -1641.25622996627 10.751778680781 -1651.97238702866 -10.716157062383 -1649.63275124504 2.339635783620 -1653.05756295560 -3.424811710562 -1652.72563979754 0.331923158062 -1652.98504191408 -0.259402116541 -1653.12058175960 -0.135539845527 -1653.13930402398 -0.018722264374 -1653.14420661759 -0.004902593609 -1653.14753588258 -0.003329264995 -1653.14786985805 -0.000333975473 -1653.14789091242 -0.000021054361 -1653.14781243032 0.000078482095 -1653.14778195635 0.000030473971 -1653.14784433139 -0.000062375036 -1653.14797057301 -0.000126241629 -1653.14798766884 -0.000017095830 -1653.14799431301 -0.000006644164 -1653.14825160072 -0.000257287712 -1653.14827120879 -0.000019608070 -1653.14818689144 0.000084317348 -1653.14826262069 -0.000075729247 -1653.14827152500 -0.000008904306 -1653.14827198989 -0.000000464895 -1653.14827200154 -0.000000011652 -1653.14827200366 -0.000000002115 -1653.14827200387 -0.000000000211 -1653.14827200417 -0.000000000300 -1653.14827200403 0.000000000142 -1653.14827200 31 1.646004560378e+03 -9.559457634720e+03 3.416382512971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 3.11D+04 1.67D+02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 1.87D+04 2.50D+01. 147 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 8.89D+01 1.80D+00. 147 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 6.52D-02 5.89D-02. 122 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.30D-05 2.84D-04. 22 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 1.13D-09 2.18D-06. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 8.55D-14 5.65D-08. 1 vectors produced by pass 7 Test12= 2.47D-14 1.00D-09 XBig12= 3.45D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 736 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 462.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 776.733 -26.916 424.745 -4.288 22.820 184.631 3529.377 -537.4721712 .291 -10.695 311.234 468.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11806.400S 2017-07-30T13:28:35.000+02:00 -88.19393 -18.83078 -18.72245 -18.71593 -14.07519 -14.00328 -14.00269 -13.99949 -9.99851 -9.98642 -9.97968 -9.97194 -9.96216 -9.96027 -9.95082 -9.94765 -9.93623 -9.93612 -9.93004 -9.92791 -9.92677 -9.92295 -9.92254 -9.92067 -9.91759 -9.91645 -9.91409 -9.91166 -9.89745 -7.78768 -5.80854 -5.80694 -5.80061 -1.00650 -0.91398 -0.89235 -0.87242 -0.84431 -0.83659 -0.80946 -0.78771 -0.77864 -0.75832 -0.73187 -0.71366 -0.69607 -0.68447 -0.68026 -0.66495 -0.65960 -0.64562 -0.61045 -0.58791 -0.58223 -0.55931 -0.55267 -0.54571 -0.54342 -0.52447 -0.51540 -0.49799 -0.49105 -0.48152 -0.46202 -0.45802 -0.45147 -0.44406 -0.43630 -0.42569 -0.42278 -0.41541 -0.40807 -0.40075 -0.39642 -0.39452 -0.38835 -0.38764 -0.38293 -0.38115 -0.37588 -0.37117 -0.36884 -0.36513 -0.34657 -0.33998 -0.33814 -0.33455 -0.32718 -0.32596 -0.32375 -0.31763 -0.31263 -0.31115 -0.30176 -0.28549 -0.26065 -0.24539 -0.23723 -0.22903 -0.22126 -0.21311 -0.21158 -0.20772 -0.19827 -0.19137 -0.17445 -0.16607 -0.14670 -0.10510 -0.05177 -0.04903 -0.03877 -0.02710 -0.00946 -0.00675 0.00327 0.00560 0.01493 0.02586 0.06365 0.06741 0.07078 0.08208 0.08572 0.08900 0.09124 0.09824 0.10993 0.11512 0.12223 0.12520 0.12924 0.13281 0.14192 0.14359 0.14743 0.14966 0.15281 0.15776 0.15978 0.16520 0.16726 0.17032 0.17518 0.17887 0.18097 0.19669 0.20276 0.20788 0.20958 0.21870 0.22466 0.22671 0.23377 0.24039 0.24627 0.24745 0.25281 0.25560 0.25978 0.26221 0.26713 0.26917 0.27014 0.27613 0.28260 0.28525 0.28599 0.29577 0.30146 0.30385 0.30702 0.31072 0.31876 0.32262 0.32962 0.33472 0.33811 0.34883 0.35346 0.35453 0.35873 0.36162 0.36419 0.36895 0.37036 0.37417 0.37634 0.37926 0.38189 0.38769 0.38874 0.39395 0.39909 0.40314 0.40962 0.41102 0.41647 0.42138 0.42545 0.43371 0.43719 0.44370 0.44834 0.46022 0.46319 0.46939 0.47836 0.48163 0.48298 0.49519 0.49992 0.51646 0.52587 0.53620 0.54523 0.54933 0.55222 0.56615 0.57779 0.58533 0.59173 0.60096 0.60386 0.61361 0.61982 0.62249 0.63103 0.63914 0.64502 0.65370 0.65992 0.66822 0.67129 0.69274 0.69476 0.70193 0.70429 0.71685 0.71941 0.72385 0.74564 0.76080 0.77193 0.77749 0.78547 0.79696 0.80954 0.81641 0.82009 0.82634 0.85242 0.86850 0.87501 0.88412 0.89461 0.89984 0.92077 0.92313 0.92919 0.94255 0.94529 0.95734 0.96602 0.97827 0.98799 0.99894 1.01118 1.01506 1.02034 1.02312 1.04618 1.04761 1.05053 1.06189 1.07658 1.08108 1.09387 1.09764 1.11685 1.13856 1.15293 1.16222 1.18033 1.18124 1.19454 1.20671 1.22795 1.24356 1.25353 1.29313 1.30688 1.32127 1.33624 1.36483 1.40554 1.42976 1.44388 1.47917 1.48376 1.53802 1.54196 1.58923 1.62175 1.77346 5.10279 5.13599 5.18201 7.28285 22.24974 22.31615 22.44588 22.48614 22.51351 22.53943 22.54228 22.56089 22.56996 22.58049 22.59619 22.62851 22.64004 22.67397 22.67771 22.69643 22.72211 22.74643 22.74935 22.77914 22.79872 31.51186 31.52008 31.53189 31.57528 41.42481 41.50555 41.52890 191.49895 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 S O 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 C H H H H H H H H H H H H H H H H H H H H 0.862255 -0.309358 -0.616161 -0.676889 -0.446226 -0.013911 -0.307417 -0.669197 0.174743 0.345002 0.241434 -0.178367 -0.081577 0.266295 -0.514767 -0.395671 0.227260 -0.279958 0.443422 -0.309870 -0.300235 0.112739 -0.419999 -0.424325 -0.250847 -0.253319 -0.241210 -0.793924 -0.524286 0.351957 0.315701 0.228072 0.265796 0.267138 0.290702 0.246173 0.234066 0.268112 0.229232 0.234705 0.208486 0.304139 0.400385 0.253527 0.281370 0.240557 0.233642 0.231229 0.249373 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 28 29 S O 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 C 0.862255 -0.309358 -0.616161 -0.676889 -0.094269 -0.013911 -0.098931 0.035328 0.174743 0.345002 0.241434 -0.178367 -0.081577 0.266295 -0.199066 -0.167599 0.227260 -0.014162 0.443422 -0.042732 -0.009533 0.112739 -0.185933 -0.178153 0.017265 -0.024086 -0.006505 -0.018471 0.189959 0.00000 -1.23725837e+00 2.72122979e+00 -1.54444880e+00 7.76732920e+02 -2.69156536e+01 4.24744783e+02 -4.28756691e+00 2.28202458e+01 1.84631212e+02 -7.7427 -3.4575 -0.0014 -0.0011 0.0009 4.2316 17.6426 28.1805 34.4535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3528 28.1125 34.3942 40.8131 45.8556 50.8446 77.5017 81.8095 85.1892 100.0417 112.9679 118.5301 143.3414 156.5126 171.1382 184.6231 194.4029 201.6835 220.9543 239.8074 252.5941 259.5434 268.3360 296.2851 296.9889 342.1790 350.2435 359.3392 375.5692 385.9832 391.4127 406.2317 450.3090 458.9361 471.1832 478.5650 508.3890 522.1055 526.9878 531.0837 537.0555 548.6635 563.7065 586.8624 609.4513 626.5999 637.7016 659.1951 667.6891 679.1224 706.8683 715.6185 727.4078 749.7178 766.4300 768.8188 778.5063 794.0615 796.1346 824.3680 833.7726 835.3498 839.6451 866.2698 874.9537 876.2311 885.9893 908.8882 930.0429 934.6107 961.2196 973.1570 978.4272 980.1162 984.1563 989.3713 990.7552 1026.8108 1068.3748 1101.6281 1105.2189 1117.7056 1126.7081 1132.8888 1149.3196 1159.7352 1169.5158 1177.4741 1221.0678 1242.3397 1250.3572 1274.9967 1283.3920 1306.1743 1318.0103 1328.3042 1355.7197 1366.7835 1382.3380 1396.6953 1405.3507 1414.1111 1419.3893 1419.6587 1439.0564 1445.2738 1455.7436 1462.4235 1466.6095 1475.8089 1509.6030 1512.2495 1515.1413 1520.5155 1531.2253 1539.1642 1556.5460 1604.3697 1608.4716 1633.8362 1670.6464 2824.7870 2973.9962 3019.2642 3067.8661 3122.9885 3129.7780 3136.5023 3140.3359 3148.9150 3155.4087 3166.6386 3167.4077 3168.6549 3171.4090 3172.2508 3174.7146 3190.1086 3274.2588 3448.0055 3596.4547 4.9793 4.7715 6.0024 8.8491 4.4858 5.1188 8.0816 5.7198 6.0108 4.1159 4.7344 4.5652 4.7664 4.0596 2.7602 1.4386 2.0422 4.1991 4.0332 4.4906 2.4452 2.7373 4.8912 5.3354 6.0743 4.9068 6.1766 8.2306 4.7702 4.3723 4.5267 3.6545 3.3612 4.8478 4.5437 3.0249 7.2919 1.1891 6.7723 5.1252 5.4806 3.1937 4.6341 3.8499 3.7887 5.2871 4.5761 4.0452 12.0074 2.8569 5.4031 3.4149 2.2580 3.6801 1.7231 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