Gaussian 09 GINC-KIMIK2068 CBGUSER 000177369 EM64L-G09RevD.01 14-Sep-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 420.3301063999997 0 1 AuxInfo=1/0/N:14,28,29,26,27,20,17,19,31,22,12,25,21,11,30,24,23,13,16,18,15,10,3,2,9,8,7,6,5,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.2,27.2,28.2/rA:48SFFONN2N2N2N1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s4;s10;s5s10;s10;s11;s1s6s11;s2s13;s13;s6;s16;s17;s5s8;s1s18;s3s19s20;s18;s7s8;s24;s24;s26;s27;s28s29;s9s30;s11;s12;s12;s14;s14;s14;s4;s17;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10046.inp" -scrdir="/scratch/" chk=000177369.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177369 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 19 19 16 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 14.0030740 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 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 0 1 1 0 2 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 0 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 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 22 24 24 25 26 26 27 27 28 28 29 29 30 15 22 16 23 10 38 7 12 21 15 18 25 21 25 31 11 12 13 14 15 32 33 34 16 17 35 36 37 19 20 39 22 24 23 40 23 41 42 43 26 27 44 28 45 29 46 30 47 30 48 31 1.6887 1.7151 1.3404 1.3394 1.4345 0.9715 1.3286 1.4665 1.3445 1.2828 1.3814 1.3346 1.3128 1.3656 1.1618 1.5803 1.5627 1.5366 1.5394 1.5369 1.0985 1.0953 1.0965 1.3727 1.3728 1.0946 1.0934 1.0967 1.3949 1.3949 1.0843 1.379 1.4345 1.3948 1.0858 1.3949 1.086 1.0809 1.0812 1.3957 1.3956 1.0797 1.3949 1.087 1.395 1.0875 1.3949 1.0875 1.3949 1.0875 1.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 7 7 12 15 5 21 4 4 4 11 11 12 10 10 10 14 14 15 5 5 5 10 10 33 10 10 16 11 11 11 35 35 36 1 1 6 2 2 13 13 13 20 6 6 22 16 16 23 17 17 23 5 5 8 1 1 18 3 3 19 18 18 26 7 7 8 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 1 4 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 29 29 29 30 30 30 22 38 12 21 21 18 25 25 11 12 13 12 13 13 14 15 32 15 32 32 10 33 34 33 34 34 16 17 17 35 36 37 36 37 37 6 11 11 13 19 19 20 39 39 22 24 24 23 40 40 23 41 41 8 42 42 18 43 43 19 20 20 26 27 27 8 44 44 28 45 45 29 46 46 30 47 47 30 48 48 29 31 31 87.4723 108.625 119.9051 113.0355 127.0593 106.7253 99.9831 102.3862 108.0255 106.9852 109.9556 110.1982 110.992 110.5696 113.9791 113.1615 107.5053 109.7523 104.1502 107.6814 115.2475 106.8745 103.7459 112.9843 110.4064 106.8717 118.4992 118.2263 123.2745 111.8675 111.913 110.4503 108.6716 106.9958 106.6881 120.2898 117.3765 122.3338 122.055 119.5808 118.3642 118.3668 123.765 117.8679 115.9141 121.5648 122.521 120.0014 119.9976 120.001 119.9914 120.055 119.9535 108.797 124.7005 126.5025 109.5985 120.2571 130.1387 120.0031 119.9952 120.0017 120.0517 120.0609 119.8874 115.7982 121.0592 123.1425 120.048 122.1284 117.8144 120.0601 121.2965 118.6428 120.0128 119.1619 120.8249 120.0023 119.1541 120.8436 119.9894 120.0067 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 9 9 31 31 30 30 47 47 -1 -2 179.9949 estimate D2E/DX2|estimate D2E/DX2 179.9927 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 22 22 15 15 38 38 38 12 21 7 7 7 21 21 21 7 7 12 12 18 18 15 15 5 5 25 25 21 21 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 11 11 12 12 10 10 10 15 15 15 32 32 32 10 10 14 14 32 32 10 10 17 17 10 10 16 16 2 2 13 13 13 13 39 39 6 6 24 24 6 6 22 22 16 16 40 40 17 17 41 41 18 18 27 27 18 18 26 26 24 24 45 45 24 24 46 46 26 26 47 47 27 27 48 48 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 22 22 10 10 10 7 7 12 12 12 12 12 12 21 21 21 21 15 15 18 18 25 25 21 21 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 11 18 43 11 12 13 25 25 10 33 34 10 33 34 8 42 8 42 1 11 22 24 8 44 5 42 7 44 14 15 32 14 15 32 14 15 32 5 33 34 5 33 34 5 33 34 16 17 16 17 16 17 35 36 37 35 36 37 35 36 37 1 6 1 6 1 6 2 19 2 19 20 39 20 39 23 40 23 40 23 41 23 41 1 43 1 43 26 27 26 27 3 20 3 20 3 19 3 19 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 31 29 31 28 31 28 31 0.0022 -179.9761 -0.0031 179.2141 68.4381 -50.185 -170.3003 179.9513 0.0049 -89.9298 36.5252 149.258 90.0084 -143.5367 -30.8039 0.0157 179.9255 -179.926 -0.0163 -0.0005 179.9767 -0.0022 -179.9731 -0.0244 -179.94 -0.0279 -179.9356 0.0341 179.9477 -63.4335 62.9074 -178.3209 53.121 179.4618 -61.7664 175.9505 -57.7087 61.0631 -60.4221 176.3049 56.6905 -177.6239 59.103 -60.5114 59.2993 -63.9737 176.4119 177.9094 -2.079 -62.6232 117.3885 59.9915 -119.9968 58.7628 -63.4639 177.8282 -69.3422 168.431 49.7231 175.6122 53.3854 -65.3225 117.8061 -62.1717 -113.6377 66.3845 -0.8637 179.1585 -0.0117 -179.9928 179.976 -0.0051 179.9836 -0.183 -0.0041 179.8293 -179.9733 0.0145 0.0082 179.996 0.0102 179.9583 -179.8331 0.115 0.0037 -179.1118 179.9744 0.8588 -150.0344 29.9576 29.9966 -150.0115 179.9762 -0.0022 -0.0116 -179.99 -179.9856 -0.0071 0.0663 -179.9553 179.9781 1.1071 -0.0139 -178.8849 -179.9744 0.3286 0.0176 -179.6794 -0.0056 -179.7509 178.9134 -0.832 -0.0018 -179.9535 179.7032 -0.2486 0.0215 -179.9339 179.7625 -0.1929 -0.0178 179.9376 179.9331 -0.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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= 25200 NPrTT= 129987 LenC2= 20229 LenP2D= 61478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.40D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00250 0.00290 0.00418 0.00440 0.00713 0.00926 0.01197 0.01548 0.01678 0.01908 0.01985 0.02076 0.02120 0.02143 0.02150 0.02152 0.02152 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02161 0.02222 0.02272 0.02334 0.02359 0.02388 0.02537 0.02585 0.02980 0.03139 0.04256 0.04824 0.04946 0.05096 0.05429 0.05485 0.05544 0.05819 0.06233 0.06489 0.07193 0.07622 0.08881 0.09408 0.12792 0.14374 0.15395 0.15854 0.15862 0.15937 0.15999 0.15999 0.16002 0.16002 0.16010 0.16014 0.16026 0.16098 0.17115 0.17305 0.18458 0.19153 0.20385 0.21768 0.22040 0.22340 0.22944 0.23028 0.23244 0.23682 0.23967 0.24407 0.24861 0.24964 0.25010 0.25066 0.25174 0.25738 0.26260 0.26732 0.27105 0.28121 0.28670 0.28940 0.29217 0.32760 0.33206 0.33836 0.34023 0.34148 0.34229 0.34355 0.34508 0.34993 0.35105 0.35112 0.35156 0.35209 0.35283 0.35325 0.35587 0.35853 0.35892 0.36058 0.37958 0.39823 0.40714 0.41282 0.42179 0.42633 0.42690 0.43863 0.44829 0.45992 0.46299 0.46383 0.46472 0.46513 0.46610 0.46866 0.47735 0.49089 0.49880 0.50698 0.51719 0.52540 0.55499 0.56488 0.57047 0.57725 0.65194 0.67748 1.24934 RFO step: Lambda=-1.93911648D-07. 1 2 3 0.00193935 0.00000132 0.00000000 0.00000070 0.00000005 0.00000005 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 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 3.45352 3.37658 2.68295 2.65544 2.76416 1.91843 2.65381 2.76528 2.60622 2.50717 2.66765 2.57460 2.56272 2.63206 2.26073 2.99830 2.93992 2.91968 2.93902 2.85452 2.08514 2.08005 2.08196 2.66818 2.67557 2.08445 2.08517 2.08598 2.64716 2.66718 2.06603 2.62934 2.79106 2.65535 2.06416 2.65420 2.06526 2.05085 2.05471 2.68803 2.68761 2.05331 2.65402 2.06916 2.65613 2.06647 2.68999 2.06784 2.68798 2.06782 2.71907 1.53039 1.86110 2.09421 1.91869 2.27013 1.98713 1.77681 1.80009 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-0.00023 0.00008 -0.00009 0.00009 0.00005 0.00014 0.00010 0.00004 0.00004 0.00021 0.00021 0.00002 0.00002 -0.00001 -0.00001 -0.00034 -0.00033 -0.00031 -0.00030 0.00002 -0.00001 0.00006 0.00003 -0.00011 -0.00008 -0.00010 -0.00007 0.00002 -0.00007 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 -0.00009 0.00004 -0.00006 0.00012 0.00002 -0.00003 -0.00005 0.00004 0.00003 -0.00008 -0.00016 0.00002 -0.00005 0.00008 0.00015 0.00009 0.00017 3.45320 3.37665 2.68311 2.65556 2.76411 1.91845 2.65391 2.76526 2.60617 2.50711 2.66758 2.57456 2.56267 2.63205 2.26069 2.99828 2.93968 2.91972 2.93906 2.85454 2.08516 2.08009 2.08197 2.66814 2.67557 2.08448 2.08520 2.08603 2.64719 2.66723 2.06601 2.62936 2.79108 2.65534 2.06417 2.65418 2.06527 2.05086 2.05471 2.68801 2.68761 2.05333 2.65405 2.06915 2.65615 2.06648 2.68998 2.06785 2.68797 2.06782 2.71912 1.53042 1.86076 2.09418 1.91868 2.27018 1.98718 1.77680 1.80012 1.90948 1.83524 1.93582 1.92546 1.93130 1.92440 1.97128 1.89720 1.88397 1.91631 1.89763 1.89591 1.95994 1.86576 1.90179 1.92981 1.88780 1.91863 2.14590 2.10860 2.02757 1.93154 1.93551 1.92484 1.90038 1.89396 1.87621 1.97336 2.13984 2.16985 2.07836 2.03430 2.17052 2.13112 2.05514 2.09674 1.98082 2.09115 2.21118 2.03384 2.12115 2.12807 2.06216 2.12251 2.09844 1.92146 2.15012 2.21132 1.95294 2.08306 2.24693 2.06280 2.07950 2.14087 2.11882 2.09431 2.07005 2.00771 2.12143 2.15404 2.11019 2.09723 2.07559 2.11011 2.07867 2.09436 2.09685 2.10045 2.08585 2.09656 2.09963 2.08699 2.08257 2.09878 2.10183 3.14061 3.14400 0.00098 3.12525 0.00505 -3.11426 -0.76270 -2.83055 1.37258 3.12823 0.00324 -1.90765 0.21172 2.28442 1.21354 -2.95028 -0.87757 -0.00375 3.11381 -3.12654 -0.00899 -0.00675 -3.13068 0.01087 -3.13839 -0.00179 3.13614 0.00244 -3.11406 -0.00033 -3.13818 -1.08886 1.04243 3.09582 0.92196 3.05324 -1.17655 3.05635 -1.09556 0.95784 -1.17724 3.02366 0.92200 3.04887 0.96659 -1.13507 0.91043 -1.17185 3.00967 -3.13110 0.06339 -1.00856 2.18593 1.12645 -1.96224 0.89124 -1.21975 2.98713 -1.22928 2.94292 0.86661 2.98191 0.87092 -1.20539 2.37195 -0.78893 -1.74690 1.37540 0.32616 -2.83473 0.01976 -3.11688 3.11074 -0.02591 3.11671 -0.00384 0.02458 -3.09597 -3.12564 -0.00056 0.01112 3.13619 -0.00935 -3.13716 3.11071 -0.01710 -0.00987 3.10682 3.14003 -0.02646 2.89564 -0.24730 -0.25474 2.88552 3.14137 0.00613 0.01636 -3.11888 3.14114 -0.00687 -0.01404 3.12114 3.13145 -0.03022 -0.00882 3.11269 -3.13382 -0.00344 0.00647 3.13685 0.00481 3.13779 -3.11694 0.01603 -0.00014 3.13844 -3.13042 0.00816 0.00166 3.14067 -3.13138 0.00763 -0.00398 3.14020 3.14060 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.007984 0.001939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.348504e-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 1 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 22 24 24 25 26 26 27 27 28 28 29 29 30 15 22 16 23 10 38 7 12 21 15 18 25 21 25 31 11 12 13 14 15 32 33 34 16 17 35 36 37 19 20 39 22 24 23 40 23 41 42 43 26 27 44 28 45 29 46 30 47 30 48 31 1.8275 1.7868 1.4198 1.4052 1.4627 1.0152 1.4043 1.4633 1.3792 1.3267 1.4117 1.3624 1.3561 1.3928 1.1963 1.5866 1.5557 1.545 1.5553 1.5105 1.1034 1.1007 1.1017 1.4119 1.4158 1.103 1.1034 1.1039 1.4008 1.4114 1.0933 1.3914 1.477 1.4052 1.0923 1.4045 1.0929 1.0853 1.0873 1.4224 1.4222 1.0866 1.4044 1.095 1.4056 1.0935 1.4235 1.0943 1.4224 1.0942 1.4389 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 10 7 7 12 15 5 21 4 4 4 11 11 12 10 10 10 14 14 15 5 5 5 10 10 33 10 10 16 11 11 11 35 35 36 1 1 6 2 2 13 13 13 20 6 6 22 16 16 23 17 17 23 5 5 8 1 1 18 3 3 19 18 18 26 7 7 8 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 1 4 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 29 29 29 30 30 30 22 38 12 21 21 18 25 25 11 12 13 12 13 13 14 15 32 15 32 32 10 33 34 33 34 34 16 17 17 35 36 37 36 37 37 6 11 11 13 19 19 20 39 39 22 24 24 23 40 40 23 41 41 8 42 42 18 43 43 19 20 20 26 27 27 8 44 44 28 45 45 29 46 46 30 47 47 30 48 48 29 31 31 87.6848 106.6329 119.9894 109.9328 130.0686 113.8542 101.8034 103.1373 109.4116 105.1491 110.9019 110.335 110.6519 110.2574 112.9421 108.7027 107.9509 109.7997 108.7218 108.6245 112.2922 106.9045 108.9531 110.5883 108.148 109.9374 122.9388 120.8226 116.1746 110.6751 110.8942 110.2856 108.8864 108.5062 107.5014 113.0634 122.6067 124.3221 119.0789 116.5634 124.3571 122.1025 117.7468 120.1395 113.4955 119.8106 126.6922 116.5333 121.5323 121.9274 118.1541 121.6116 120.2295 110.0916 123.1953 126.6973 111.8989 119.3583 128.7281 118.1909 119.1468 122.6613 121.3992 119.997 118.6038 115.0343 121.5494 123.4159 120.9066 120.1593 118.9244 120.9 119.0948 120.0021 120.1407 120.3471 119.5104 120.1259 120.2993 119.5746 119.3211 120.2517 120.427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A84 9 31 30 47 -1 179.9391 -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 22 22 15 15 38 38 38 12 21 7 7 7 21 21 21 7 7 12 12 18 18 15 15 5 5 25 25 21 21 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 11 11 12 12 10 10 10 15 15 15 32 32 32 10 10 14 14 32 32 10 10 17 17 10 10 16 16 2 2 13 13 13 13 39 39 6 6 24 24 6 6 22 22 16 16 40 40 17 17 41 41 18 18 27 27 18 18 26 26 24 24 45 45 24 24 46 46 26 26 47 47 27 27 48 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 15 15 22 22 10 10 10 7 7 12 12 12 12 12 12 21 21 21 21 15 15 18 18 25 25 21 21 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 6 11 18 43 11 12 13 25 25 10 33 34 10 33 34 8 42 8 42 1 11 22 24 8 44 5 42 7 44 14 15 32 14 15 32 14 15 32 5 33 34 5 33 34 5 33 34 16 17 16 17 16 17 35 36 37 35 36 37 35 36 37 1 6 1 6 1 6 2 19 2 19 20 39 20 39 23 40 23 40 23 41 23 41 1 43 1 43 26 27 26 27 3 20 3 20 3 19 3 19 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 31 29 31 28 31 28 0.0497 179.0786 0.293 -178.4301 -43.5852 -162.0828 78.7495 179.2008 0.193 -109.2163 12.2376 131.0006 69.5648 -168.9813 -50.2183 -0.2368 178.4008 -179.1139 -0.4762 -0.3796 -179.3891 0.619 -179.8222 -0.0927 179.6774 0.1659 -178.4123 -0.0421 -179.8074 -62.406 59.7096 177.3615 52.8139 174.9296 -67.4186 175.1099 -62.7744 54.8774 -67.4123 173.2662 52.8383 174.7129 55.3915 -65.0364 52.1851 -67.1363 172.4358 -179.4159 3.6059 -57.8058 125.2161 64.5356 -112.4425 51.0838 -69.8727 171.1616 -70.4141 168.6294 49.6637 170.874 49.9175 -69.0482 135.7745 -45.3073 -100.2204 78.6978 18.5514 -162.5304 1.1306 -178.583 178.2392 -1.4744 178.5782 -0.2068 1.4038 -177.3811 -179.0913 -0.0351 0.6289 179.6851 -0.5377 -179.7482 178.2188 -0.9917 -0.5664 178.0069 179.911 -1.5156 165.9274 -14.1503 -14.5773 165.3451 179.986 0.3518 0.9338 -178.7003 179.9799 -0.3893 -0.7983 178.8325 179.4181 -1.7276 -0.5053 178.349 -179.5535 -0.1914 0.371 179.7332 0.2735 179.7856 -178.5947 0.9174 -0.006 179.822 -179.3624 0.4656 0.0999 179.9562 -179.4163 0.44 -0.2326 179.9114 179.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 420.3301063999997 AuxInfo=1/0/N:14,28,29,26,27,20,17,19,31,22,12,25,21,11,30,24,23,13,16,18,15,10,3,2,9,8,7,6,5,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.2,27.2,28.2/rA:48SFFONN2N2N2N1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s4;s10;s5s10;s10;s11;s1s6s11;s2s13;s13;s6;s16;s17;s5s8;s1s18;s3s19s20;s18;s7s8;s24;s24;s26;s27;s28s29;s9s30;s11;s12;s12;s14;s14;s14;s4;s17;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.995913 0.000000 6.090147 4.731856 0.000000 4.557105 4.235345 6.254915 0.000000 6.338659 3.768573 6.296779 2.939910 0.000000 2.585067 4.975838 6.739395 2.935342 5.606486 0.000000 6.810499 3.656111 5.631160 3.924504 1.328576 6.419405 0.000000 8.302280 5.761196 7.246214 4.326381 2.160709 7.233112 2.287477 0.000000 9.262838 12.353827 11.920312 9.462373 12.341072 7.630980 13.121315 13.140955 0.000000 3.873858 2.825401 5.620423 1.434511 2.558863 3.147548 3.336871 4.470726 10.373170 0.000000 2.756936 2.999232 6.361320 2.440943 3.919727 2.473155 4.709256 5.932471 10.086053 1.580313 0.000000 5.128186 2.938312 6.341491 2.410322 1.466518 4.587820 2.420450 3.585031 11.777698 1.562721 2.577757 0.000000 3.842110 2.373607 4.083827 2.433835 3.053382 3.653156 3.237825 4.755132 10.525851 1.536599 2.568724 2.547662 0.000000 3.757604 4.177054 7.877763 3.023967 4.403922 3.088841 5.436294 6.306612 10.333862 2.616164 1.539361 3.031659 3.957211 0.000000 1.688724 3.871065 6.264243 3.001964 5.153924 1.282792 5.862745 7.025195 8.820684 2.601920 1.536886 3.964124 3.061138 2.516095 0.000000 3.911428 1.340424 3.638112 3.703100 3.608381 4.543792 3.420783 5.398303 11.551731 2.501637 3.098400 3.056375 1.372669 4.513035 3.655918 0.000000 4.449390 3.642210 3.638084 2.679452 3.708654 3.837966 3.806252 4.906319 9.827528 2.498201 3.585423 3.585097 1.372787 4.920609 3.654703 2.415885 0.000000 2.535693 5.779829 6.924192 4.214292 6.860615 1.381405 7.561949 8.462938 6.816844 4.368249 3.624121 5.861425 4.550036 4.286708 2.138638 5.280318 4.545906 0.000000 4.581760 2.363991 2.368094 4.808497 4.631243 5.446893 4.125749 6.117493 11.924743 3.782847 4.385892 4.350784 2.376805 5.855234 4.651414 1.394889 2.789663 5.937448 0.000000 5.049024 4.130204 2.368069 4.072905 4.709765 4.873823 4.450520 5.687947 10.263469 3.780670 4.742648 4.737223 2.376988 6.174979 4.650647 2.789804 1.394945 5.295159 2.416018 0.000000 7.310711 5.093507 7.213270 3.262636 1.344502 6.161943 2.229517 1.312821 12.350735 3.436939 4.800640 2.516915 4.066841 5.040419 5.948623 4.834354 4.414227 7.453292 5.793428 5.447710 0.000000 1.715075 5.495638 6.636752 5.017341 7.331356 2.339857 7.881427 9.100297 7.647414 4.790616 3.854425 6.239032 4.737303 4.683043 2.353255 5.118397 4.901756 1.378996 5.625276 5.429115 8.118812 0.000000 5.107753 3.635793 1.339372 4.955747 5.101846 5.587737 4.590659 6.247320 11.320281 4.281051 5.067756 5.047663 2.744455 6.570001 5.076120 2.415990 2.415988 5.944072 1.394836 1.394918 6.059442 5.769102 0.000000 3.925572 7.125225 7.747597 5.014374 7.841652 2.457746 8.582341 9.228571 5.382384 5.476157 4.904868 6.971118 5.651285 5.409622 3.501926 6.509253 5.377270 1.434460 7.073252 6.047925 8.260804 2.467025 6.865481 0.000000 7.974626 4.976933 6.290288 4.579805 2.039882 7.307161 1.334626 1.365623 13.552403 4.345352 5.815173 3.454682 4.273850 6.434884 6.914921 4.619440 4.520932 8.463970 5.165812 5.077804 2.087474 8.913240 5.376593 9.353594 0.000000 4.594225 8.182943 8.690194 6.379406 9.183318 3.669943 9.908772 10.617267 4.836661 6.759747 6.024581 8.247123 6.898174 6.443167 4.553884 7.633442 6.652982 2.451735 8.116459 7.202221 9.635488 2.939850 7.916986 1.395735 10.718639 0.000000 4.936288 7.576366 7.887299 4.763401 7.655748 2.922573 8.431409 8.758565 4.836627 5.551107 5.326143 6.997096 5.756847 5.790214 4.145495 6.818733 5.245161 2.451755 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1.405151 1.404541 5.525890 6.111952 0.000000 4.089447 7.128062 7.690522 4.683061 7.480251 2.499445 8.524415 8.611049 5.485059 5.301731 5.004032 6.783593 5.447851 5.580963 3.663359 6.402134 5.153954 1.476964 7.016428 5.863033 7.562878 2.563828 6.738239 0.000000 8.337928 5.034374 6.127646 4.784669 2.147343 7.179655 1.362418 1.392825 12.851805 4.449399 5.893175 3.548879 4.271141 6.555993 6.918735 4.591085 4.433237 8.406616 5.079003 4.924676 2.153526 9.062988 5.208589 9.092476 0.000000 4.814302 8.125046 8.139352 6.035361 8.756575 3.792745 9.724325 9.812308 4.912155 6.577673 6.243107 8.095283 6.529008 6.889168 4.815311 7.350745 6.115125 2.528617 7.770092 6.574946 8.836120 3.065279 7.379391 1.422446 10.265470 0.000000 5.104807 7.623994 8.237105 4.368585 7.239389 2.905602 8.397851 8.139191 4.915033 5.338875 5.298311 6.681737 5.688106 5.667972 4.221750 6.852639 5.290582 2.510880 7.568726 6.146460 7.088086 3.812825 7.217671 1.422222 8.819226 2.446041 0.000000 6.208804 9.380004 9.043579 6.918858 9.670623 4.950529 10.673360 10.503207 3.570308 7.647650 7.451880 9.125715 7.611528 8.019394 6.084308 8.522046 7.032948 3.816668 8.897090 7.437351 9.580589 4.463541 8.361238 2.459284 11.085417 1.404448 2.825072 0.000000 6.438703 8.947828 9.130730 5.518967 8.315504 4.306752 9.474933 8.952244 3.573134 6.608040 6.677751 7.893536 6.900390 6.995080 5.625218 8.094271 6.325170 3.805867 8.720461 7.058537 7.989239 5.009696 8.217225 2.459978 9.754801 2.825367 1.405564 2.456143 0.000000 6.919916 9.760913 9.516201 6.709452 9.483897 5.168576 10.571051 10.119279 2.635199 7.672305 7.650724 9.047993 7.785609 8.076907 6.435516 8.865511 7.135834 4.326734 9.339911 7.666122 9.209291 5.283511 8.754823 2.849865 10.861450 2.450810 2.450669 1.423480 1.422415 0.000000 8.353779 11.131757 10.611967 7.928917 10.644944 6.574648 11.734236 11.085328 1.196327 8.976975 9.034837 10.303726 9.079044 9.414439 7.856723 10.187166 8.331488 5.765595 10.611982 8.791039 10.245358 6.697416 9.930557 4.288734 11.916941 3.765930 3.767488 2.482019 2.483275 1.438872 0.000000 2.919036 2.237684 6.313362 3.423473 4.164256 3.361107 4.788651 6.318583 11.103576 2.194096 1.103407 2.853358 2.748587 2.176690 2.136318 2.798031 4.061976 4.412897 4.076307 5.048208 5.257780 4.353658 5.018128 5.781868 6.015641 6.911245 6.240896 8.192131 7.633497 8.520237 9.927294 0.000000 5.445420 2.499469 6.438080 3.369088 2.071135 5.005988 2.502337 4.273179 12.267598 2.199146 2.784722 1.100716 2.853304 3.268001 4.205072 2.988881 4.095531 6.318196 4.253215 5.109209 3.397087 6.636441 5.139694 7.439300 3.794782 8.700377 7.497639 9.819296 8.767079 9.860952 11.162005 2.619308 0.000000 5.758528 4.052656 7.527529 2.550955 2.098182 4.619016 3.254875 4.067639 11.404227 2.168374 2.828167 1.101727 3.482687 2.669166 4.162696 4.224371 4.444372 6.027741 5.551839 5.724955 2.851414 6.639211 6.155944 6.944310 4.170753 8.319678 6.703899 9.302297 7.884517 9.121205 10.346729 3.277624 1.803445 0.000000 4.372255 5.025962 8.446064 2.671868 4.458138 3.119078 5.693078 6.289057 9.876170 2.806312 2.201577 3.232359 4.272305 1.103045 2.852270 5.168779 5.124415 4.358024 6.522570 6.488108 4.943986 4.968227 7.053073 5.259803 6.597528 6.634849 5.088856 7.632639 6.330469 7.512656 8.783744 3.093797 3.785016 2.668441 0.000000 4.657908 4.187460 8.393662 3.570927 4.181882 4.270364 5.132888 6.295280 11.561066 2.958347 2.204647 2.774460 4.320884 1.103425 3.465431 4.790435 5.516723 5.515073 6.181169 6.775798 5.065194 5.792396 7.021420 6.657882 6.257956 7.974591 6.692850 9.100226 7.997280 9.121936 10.441690 2.463952 2.804163 2.265196 1.795050 0.000000 3.504631 4.780665 8.664845 3.988057 5.504009 3.473050 6.507999 7.578888 10.658067 3.568200 2.197212 4.077919 4.767626 1.103853 2.680992 5.263045 5.838662 4.425464 6.568900 7.052215 6.292855 4.520326 7.331522 5.614266 7.621508 6.826509 5.854254 7.996848 7.182878 8.163571 9.516028 2.577625 4.189864 3.744164 1.791130 1.780063 0.000000 4.128813 4.730699 6.532845 1.015190 3.905688 1.800512 5.103318 5.234508 8.160720 2.005068 2.505612 3.262820 2.791506 3.117554 2.373992 4.106787 2.948833 3.070961 5.178389 4.288864 4.039043 4.115502 5.207625 3.675676 5.711562 5.041796 3.421944 5.946332 4.646999 5.793223 7.062196 3.523259 4.123659 3.394281 2.697988 3.898581 3.848040 0.000000 5.258147 4.586841 4.593515 2.358237 3.622625 3.497108 4.349985 4.237338 8.588416 2.740143 3.949642 3.763564 2.154358 5.079160 3.890477 3.388521 1.093296 4.334755 3.922389 2.176459 3.561061 5.215019 3.413012 4.727987 4.610550 5.758768 4.600589 6.532946 5.533552 6.444006 7.576424 4.551232 4.511533 4.421809 4.917883 5.619844 5.904012 2.447042 0.000000 5.590337 2.628899 2.664962 5.945166 5.340346 6.223283 4.853079 6.546322 12.659878 4.779287 5.175346 5.200953 3.473127 6.613043 5.477582 2.180794 3.921681 6.814088 1.092308 3.458537 6.321752 6.600410 2.188832 7.899379 5.681113 8.586162 8.542998 9.753149 9.714504 10.282150 11.566632 4.573376 4.770639 6.264773 7.283886 6.737551 7.134376 6.171439 5.014370 0.000000 6.363580 5.301583 2.654344 4.827797 5.281708 5.337192 5.389490 5.434950 9.378441 4.766548 5.814448 5.661415 3.467957 7.201608 5.581036 3.882509 2.191694 5.725478 3.447540 1.092887 5.311934 6.261073 2.170894 6.026160 5.446025 6.599333 6.223162 7.288640 6.946771 7.457125 8.458631 6.061961 6.090988 6.554380 7.250928 7.700940 7.926289 4.838393 2.533304 4.352513 0.000000 7.305794 5.686674 7.276629 2.679864 2.172275 5.357289 3.313220 2.185383 10.390785 3.353242 4.746843 2.922963 4.003874 4.996230 5.537944 5.131016 4.027262 6.625996 6.083987 5.157862 1.085265 7.624716 6.056766 7.035277 3.216324 8.338473 6.399521 8.993223 7.223361 8.504068 9.489745 5.432919 3.923524 2.904363 4.528118 4.997918 6.073383 3.577064 3.499600 7.013710 5.570444 0.000000 2.505978 6.579507 7.576461 6.038016 8.393565 3.395692 9.195429 9.977437 7.839569 5.931537 5.037542 7.406955 5.854755 5.773147 3.568875 6.211495 6.009043 2.238565 6.670709 6.473087 8.928165 1.087306 6.767259 2.973319 10.069756 2.966334 4.348524 4.309953 5.360962 5.355777 6.697861 5.306405 7.662180 7.718876 5.988979 6.788746 5.419267 5.161697 6.122912 7.224800 6.906961 8.678240 0.000000 9.181893 5.621823 6.244353 5.827683 3.195805 8.145721 2.141484 2.188031 13.689815 5.428642 6.842268 4.541284 5.074922 7.559935 7.853572 5.192133 5.159552 9.330140 5.445760 5.404726 3.201495 9.937042 5.530215 10.014221 1.086566 11.136369 9.776032 11.946385 10.683206 11.746652 12.776673 6.867621 4.638350 5.193965 7.653728 7.224683 8.607686 6.728320 5.421070 5.909105 5.848445 4.234846 10.915283 0.000000 4.529286 8.058071 7.982070 6.564449 9.161291 4.141055 10.035891 10.333532 5.721011 6.890460 6.421202 8.436632 6.707589 7.169219 4.931348 7.340108 6.372654 2.760161 7.650554 6.696058 9.375443 2.773324 7.318204 2.187986 10.657906 1.094955 3.443756 2.158457 3.920070 3.436396 4.638304 6.937831 8.925033 8.740077 7.074619 8.245274 7.015240 5.590710 6.194951 8.363664 6.770326 8.976078 2.333773 11.491894 0.000000 5.042892 7.128164 8.171805 3.496891 6.387215 2.544885 7.618010 7.317013 5.736861 4.600707 4.655950 5.827702 5.170638 4.887329 3.824490 6.426035 4.897854 2.711749 7.287112 5.942668 6.203743 4.083672 7.036227 2.175086 8.040951 3.435437 1.093526 3.918555 2.169915 3.442302 4.650315 5.680642 6.701356 5.753843 4.195504 5.855914 5.194279 2.614476 4.142296 8.287629 6.123738 5.461490 4.822154 9.037315 4.347370 0.000000 6.909512 10.191658 9.562077 7.956517 10.663776 5.919942 11.618681 11.472365 3.545768 8.625543 8.396206 10.126244 8.492965 9.006786 6.984616 9.320054 7.876690 4.699708 9.587229 8.145937 10.589107 5.133167 9.004014 3.451270 12.024807 2.173198 3.919295 1.094255 3.446361 2.181337 2.703076 9.075212 10.784316 10.341542 8.667499 10.094005 8.933623 6.986452 7.434174 10.391968 7.932986 10.029533 4.774355 12.853131 2.486973 5.012794 0.000000 7.271219 9.479922 9.712599 5.700024 8.402190 4.948453 9.606908 8.846145 3.552474 6.940639 7.149775 8.088509 7.341207 7.338840 6.265440 8.620788 6.734594 4.683243 9.298675 7.530396 7.916352 5.957747 8.770486 3.451538 9.775828 3.919603 2.173684 3.446978 1.094244 2.181065 2.706666 8.166836 9.038037 7.987645 6.549738 8.274401 7.608155 4.944388 5.827950 10.330723 7.375779 7.057551 6.385314 10.708681 5.014269 2.504439 4.349165 0.000000 0.1932200 0.0767899 0.0735763 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= 324 325 326 326 326 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 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= 25200 NPrTT= 129987 LenC2= 20388 LenP2D= 61801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.85D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 325 326 327 327 327 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1792.84713657787 -1792.76081798203 0.086318595844 -1793.17945721609 -0.418639234058 -1793.25270322901 -0.073246012924 -1793.32442063037 -0.071717401362 -1793.33130047968 -0.006879849306 -1793.33275131915 -0.001450839470 -1793.33295559900 -0.000204279852 -1793.33298441238 -0.000028813380 -1793.33316385700 -0.000179444623 -1793.33317512685 -0.000011269845 -1793.33316733340 0.000007793451 -1793.33317742455 -0.000010091155 -1793.33317765339 -0.000000228838 -1793.33317766024 -0.000000006845 -1793.33317766099 -0.000000000753 -1793.33317766104 -0.000000000053 -1793.33317766098 0.000000000065 -1793.33317766 18 1.788332740901e+03 -1.047901672917e+04 3.759954632786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 402653184 MDV= 402399499 LenX= 402399499 LenY= 402275154 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. 7.03433206e-01 5.71984410e-01 -2.40246060e+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 9 9 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017543893 0.059474758 -0.028016445 0.020698365 0.002070885 -0.044609252 0.007304721 0.038037809 0.027608769 -0.004184153 0.003012757 0.027415606 -0.057231767 0.011327239 -0.060889302 -0.029775700 -0.015995429 0.016927642 0.021682807 0.030614187 0.010454812 0.021832526 -0.018629363 0.032422223 -0.064188132 -0.021539570 0.032980879 0.005710131 0.002898186 -0.014276989 -0.001606311 0.007903196 -0.008876776 0.008292814 -0.005601657 -0.004598992 -0.013919273 -0.057681175 -0.038699004 -0.002044948 -0.004175417 0.001497831 0.098482502 -0.053428069 -0.010799060 -0.010686845 0.024965510 0.054789995 -0.005765062 0.012525005 0.026388530 -0.020223017 0.008549218 0.003954235 0.011680782 0.016610972 -0.009523612 -0.006497767 0.003129127 0.018098589 -0.025337462 -0.025992779 -0.014309337 -0.024788311 0.012481789 0.003153447 -0.006995346 -0.037196055 -0.026645414 0.000426597 -0.001772442 -0.000265015 0.038003299 0.009635966 0.038899288 -0.016733193 0.004937052 -0.001549521 0.000281260 -0.012385457 0.011605891 -0.004834760 0.013391645 -0.012353812 0.013321146 -0.009462704 0.008171626 -0.016206185 -0.005586523 0.008560459 0.055072704 0.018474240 -0.028537943 0.003016062 0.006618317 0.001302134 -0.000672629 0.005184631 -0.001222827 -0.006564444 -0.002550650 -0.006583912 -0.004941348 -0.005649009 0.001743860 0.006510977 -0.002085469 -0.002574739 -0.003178146 0.001999892 -0.002545905 -0.004681449 -0.012991324 -0.008292244 -0.000604705 -0.007071278 -0.005933743 0.003879709 0.005152090 -0.001673755 -0.001530795 0.001631323 0.005807224 -0.002057447 -0.002237708 -0.001684090 -0.003666620 0.000803919 0.002466391 0.003664478 0.000547197 0.003353784 0.003171002 0.002428744 -0.004608575 0.005798829 0.000151299 -0.002340491 -0.005270750 0.000406201 0.000080602 -0.002188037 -0.002931075 0.003726938 0.098482502 0.021439630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1793.40773072483 -1793.40777023203 -0.000039507193 -1793.40776992388 0.000000308148 -1793.40777050537 -0.000000581492 -1793.40777057849 -0.000000073125 -1793.40777059353 -0.000000015040 -1793.40777059385 -0.000000000315 -1793.40777059388 -0.000000000035 -1793.40777059397 -0.000000000083 -1793.40777059 9 1.785807322016e+03 -1.041813774124e+04 3.730988722785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 402653184 MDV= 402399499 LenX= 402399499 LenY= 402275154 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22726 0.97887 1.00621 1.09945 0.86136 1.79376 1.79799 1.80288 0.21089 0.21017 0.20961 0.64768 0.70228 0.76233 0.37967 0.53125 0.70469 1.13098 0.86133 1.02373 0.92408 1.33664 1.41764 1.16284 0.46966 0.50144 0.38260 1.13099 0.86132 1.02655 0.91694 1.39959 1.23443 1.28181 0.49971 0.41355 0.43169 1.13230 0.85946 0.93618 0.93457 1.02086 1.14431 1.28625 0.23554 0.41736 0.50562 1.15932 0.83090 0.84559 0.67734 0.98505 1.03693 1.02324 0.15596 0.23333 0.16745 1.15966 0.83036 0.86872 0.78677 0.92639 1.06973 0.95643 0.03002 0.31668 0.23927 1.16012 0.82999 0.91477 0.82850 0.84499 0.99483 0.96993 0.10329 0.27141 0.13108 1.15990 0.83025 0.89835 0.76427 0.88408 0.96110 1.04448 0.05159 0.24183 0.28190 1.16046 0.82961 0.95459 0.76822 0.96487 0.83929 0.89365 0.18314 0.21103 0.20732 1.17450 0.81379 0.73446 0.58255 0.82814 0.81352 0.85204 0.03672 0.00597 0.00111 1.17429 0.81393 0.71650 0.65876 0.86306 0.90413 0.86827 0.06626 0.05062 0.03389 1.17426 0.81411 0.73155 0.68019 0.90185 0.94705 0.80892 0.11408 0.20166 0.09126 1.17431 0.81384 0.74355 0.45867 0.84243 0.86620 0.90484 0.08741 -0.05592 -0.06296 1.17423 0.81428 0.72329 0.71905 0.93434 0.88803 0.88853 0.23082 0.17185 0.18922 1.17457 0.81378 0.76523 0.59689 0.91202 0.80448 0.79563 0.01341 0.11675 0.20942 1.17451 0.81376 0.77524 0.36941 0.83039 0.94612 0.71259 0.10519 -0.02350 0.03834 1.17439 0.81400 0.75326 0.56118 0.81989 0.90663 0.88213 0.22232 0.15383 0.01625 1.17437 0.81396 0.76858 0.30379 0.85918 0.86299 0.86334 -0.11428 0.03608 0.05868 1.17426 0.81411 0.74454 0.57760 0.86418 0.91131 0.88692 0.22424 0.19870 0.12911 1.17433 0.81413 0.74824 0.55475 0.83320 0.87155 0.93249 0.19105 0.09320 0.18172 1.17440 0.81427 0.78468 0.41214 0.92545 0.84078 0.81309 0.11737 0.15532 0.11697 1.17435 0.81406 0.74302 0.73831 0.85668 0.92258 0.83783 0.20263 0.20372 0.22198 1.17454 0.81397 0.78243 0.32307 0.87781 0.78204 0.82315 0.07432 0.00374 -0.02367 1.17436 0.81382 0.75598 0.47491 0.87628 0.91580 0.80892 -0.07439 -0.21837 0.13133 1.17443 0.81425 0.78944 0.44787 0.90488 0.81918 0.85540 0.16413 0.18524 0.13664 1.17436 0.81400 0.75058 0.56253 0.87976 0.93041 0.80964 0.07474 0.16600 0.18539 1.17437 0.81397 0.75261 0.56174 0.90496 0.90869 0.80163 0.15737 0.10051 0.18720 1.17440 0.81398 0.75341 0.57679 0.90405 0.90231 0.79839 0.18596 0.08732 0.18514 1.17440 0.81398 0.75355 0.58019 0.87052 0.93433 0.79901 0.07443 0.18049 0.19514 1.17431 0.81408 0.75610 0.39046 0.87057 0.92042 0.83333 -0.05687 -0.22875 0.12752 1.17459 0.81363 0.78655 0.33365 0.88711 0.80616 0.83804 0.17874 0.24995 0.19010 0.51083 0.21876 0.50739 0.22922 0.51196 0.22593 0.50709 0.24658 0.51225 0.24825 0.50942 0.25803 0.45542 0.16457 0.50902 0.21592 0.50269 0.21443 0.50856 0.22841 0.50781 0.19872 0.50552 0.21678 0.51168 0.22681 0.51596 0.25276 0.51274 0.22623 0.51281 0.22697 0.51258 0.22555 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 F F O N 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 C H H H H H H H H H H H H H H H H H 0.332559 -0.210940 -0.196582 -0.472447 -0.115111 -0.184013 -0.048916 -0.117747 -0.012186 0.157192 -0.149716 -0.464943 0.227632 -0.733629 -0.202183 0.257960 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0.000053620 0.000018235 -0.000095476 0.000002497 0.000048030 0.000024798 0.000000221 -0.000013506 -0.000032396 -0.000114524 0.000010749 0.000033356 0.000067529 0.000102914 -0.000083913 0.000096076 0.000003054 0.000011873 -0.000044594 0.000007533 -0.000006110 0.000017961 -0.000004900 -0.000069389 0.000011654 -0.000013671 0.000050391 0.000035923 -0.000032019 -0.000001628 -0.000081551 -0.000031925 0.000050316 0.000056823 0.000082558 -0.000070039 -0.000032979 -0.000004040 -0.000014993 -0.000131833 -0.000025593 0.000065466 -0.000094067 -0.000064720 0.000130160 0.000003605 -0.000043241 -0.000018437 0.000034381 -0.000072550 0.000030556 0.000011511 0.000033737 -0.000003521 -0.000005228 0.000030438 0.000011523 0.000071189 -0.000006083 -0.000018076 -0.000046587 -0.000012740 0.000002826 -0.000012013 -0.000048334 -0.000047088 -0.000027454 0.000008722 0.000006667 -0.000013725 0.000026223 -0.000023175 0.000038259 0.000004098 -0.000022677 0.000024262 0.000030443 -0.000013436 -0.000024812 -0.000026347 0.000008976 -0.000016690 -0.000022351 0.000015483 0.000007619 0.000002798 -0.000062229 -0.000011500 0.000019022 0.000129576 0.000012792 0.000004831 0.000009847 0.000003087 0.000021739 -0.000015262 0.000037330 0.000007067 -0.000008637 0.000006185 -0.000016243 0.000020827 0.000012065 -0.000013928 -0.000007655 0.000010812 0.000004873 -0.000006745 -0.000000550 0.000020462 0.000013803 -0.000009111 0.000018552 0.000006934 -0.000002547 0.000002710 -0.000013346 0.000001112 0.000000015 0.000002617 -0.000002630 0.000006078 0.000012103 0.000017958 0.000009004 -0.000021182 0.000001544 0.000013002 0.000003449 -0.000010962 -0.000006774 0.000003563 -0.000002230 -0.000018705 0.000008968 -0.000001812 0.000000576 -0.000006057 0.000003374 0.000001039 -0.000000852 420.3301063999997 AuxInfo=1/0/N:14,28,29,26,27,20,17,19,31,22,12,25,21,11,30,24,23,13,16,18,15,10,3,2,9,8,7,6,5,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.2,27.2,28.2/rA:48SFFONN2N2N2N1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s4;s10;s5s10;s10;s11;s1s6s11;s2s13;s13;s6;s16;s17;s5s8;s1s18;s3s19s20;s18;s7s8;s24;s24;s26;s27;s28s29;s9s30;s11;s12;s12;s14;s14;s14;s4;s17;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000177369 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H17F2N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.3301063999997 0 1 AuxInfo=1/0/N:14,28,29,26,27,20,17,19,31,22,12,25,21,11,30,24,23,13,16,18,15,10,3,2,9,8,7,6,5,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.2,27.2,28.2/rA:48SFFONN2N2N2N1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s4;s10;s5s10;s10;s11;s1s6s11;s2s13;s13;s6;s16;s17;s5s8;s1s18;s3s19s20;s18;s7s8;s24;s24;s26;s27;s28s29;s9s30;s11;s12;s12;s14;s14;s14;s4;s17;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11358.inp" -scrdir="/scratch/" chk=000177369-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177369 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 19 19 16 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 14.0030740 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 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 0 1 1 0 2 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 0 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| 0.000408 0.000092 0.083210 0.024967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.417048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3107.9339879699 352 824 352 113 113 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 0 420.3301063999997 AuxInfo=1/0/N:14,28,29,26,27,20,17,19,31,22,12,25,21,11,30,24,23,13,16,18,15,10,3,2,9,8,7,6,5,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.2,27.2,28.2/rA:48SFFONN2N2N2N1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s4;s10;s5s10;s10;s11;s1s6s11;s2s13;s13;s6;s16;s17;s5s8;s1s18;s3s19s20;s18;s7s8;s24;s24;s26;s27;s28s29;s9s30;s11;s12;s12;s14;s14;s14;s4;s17;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350939 0.000000 6.702818 4.810558 0.000000 4.712382 4.379663 6.439603 0.000000 6.563699 3.855886 6.212149 2.928068 0.000000 2.645709 4.894346 6.692205 2.702042 5.350447 0.000000 7.275290 3.793534 5.820864 4.186002 1.404335 6.400645 0.000000 8.451479 5.762613 6.686984 4.313639 2.241904 6.884945 2.324249 0.000000 9.547010 12.283518 11.580247 8.992821 11.658058 7.753066 12.744728 11.961741 0.000000 4.119361 2.942696 5.776718 1.462733 2.507739 2.966700 3.506603 4.421129 10.089903 0.000000 2.932022 3.016691 6.530865 2.489911 3.891709 2.510372 4.797340 5.950503 10.197454 1.586634 0.000000 5.405347 3.139729 6.463409 2.397769 1.463323 4.434589 2.483507 3.673607 11.381302 1.555737 2.579399 0.000000 4.204373 2.440866 4.232046 2.477754 2.920229 3.428883 3.420766 4.470731 10.184430 1.545028 2.575594 2.543993 0.000000 3.800555 4.227964 8.055728 3.049791 4.424853 3.236061 5.484076 6.480687 10.547222 2.619163 1.555262 3.020898 3.970293 0.000000 1.827524 3.856985 6.448975 2.915165 5.023661 1.326735 5.940629 6.861276 9.042767 2.517178 1.510545 3.892795 3.014571 2.508416 0.000000 4.349451 1.419757 3.670243 3.813761 3.577437 4.396672 3.586355 5.169739 11.307972 2.598658 3.159769 3.190254 1.411940 4.600726 3.667112 0.000000 4.897949 3.706717 3.701179 2.797573 3.522162 3.690346 3.986526 4.400767 9.377979 2.575545 3.711316 3.585342 1.415848 5.048104 3.744155 2.400382 0.000000 2.642569 5.843997 7.028180 4.032415 6.679436 1.411659 7.662312 8.110162 6.961919 4.299588 3.742081 5.806468 4.474517 4.443358 2.295178 5.282404 4.509693 0.000000 5.106500 2.399322 2.411348 4.962175 4.587028 5.348572 4.294412 5.774519 11.699115 3.908205 4.482058 4.481962 2.487623 5.966494 4.736789 1.400815 2.829509 5.999557 0.000000 5.589119 4.209157 2.422779 4.206276 4.537547 4.765242 4.634965 5.071587 9.789228 3.887000 4.894319 4.775471 2.474003 6.327900 4.794661 2.789822 1.411411 5.308669 2.465233 0.000000 7.372926 5.111809 6.705740 3.071882 1.379152 5.722673 2.279208 1.356130 11.175521 3.282669 4.769379 2.577121 3.683336 5.192604 5.702044 4.594083 3.816956 7.010161 5.468709 4.811247 0.000000 1.786811 5.729273 7.066588 4.971042 7.338207 2.344116 8.182976 8.953062 7.879702 4.865321 3.993886 6.340754 4.889189 4.767414 2.503739 5.354337 5.123040 1.391389 5.962725 5.745901 7.875254 0.000000 5.652064 3.671422 1.405198 5.075101 4.961409 5.464497 4.745812 5.699958 10.956022 4.371531 5.170629 5.106265 2.826862 6.680149 5.181329 2.386490 2.415694 5.974247 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3.767488 2.482019 2.483275 1.438872 0.000000 2.919036 2.237684 6.313362 3.423473 4.164255 3.361108 4.788650 6.318583 11.103576 2.194096 1.103407 2.853358 2.748587 2.176690 2.136318 2.798031 4.061976 4.412897 4.076307 5.048208 5.257780 4.353659 5.018128 5.781869 6.015640 6.911246 6.240896 8.192132 7.633497 8.520237 9.927294 0.000000 5.445419 2.499468 6.438079 3.369088 2.071135 5.005988 2.502338 4.273179 12.267597 2.199146 2.784722 1.100716 2.853304 3.268001 4.205072 2.988880 4.095530 6.318196 4.253214 5.109209 3.397087 6.636441 5.139694 7.439300 3.794781 8.700377 7.497638 9.819296 8.767078 9.860951 11.162005 2.619307 0.000000 5.758527 4.052655 7.527529 2.550954 2.098182 4.619015 3.254876 4.067639 11.404226 2.168373 2.828167 1.101726 3.482686 2.669166 4.162696 4.224370 4.444371 6.027740 5.551838 5.724955 2.851414 6.639210 6.155944 6.944310 4.170753 8.319677 6.703898 9.302296 7.884516 9.121205 10.346729 3.277624 1.803445 0.000000 4.372255 5.025962 8.446064 2.671869 4.458137 3.119078 5.693078 6.289057 9.876170 2.806311 2.201578 3.232359 4.272305 1.103044 2.852270 5.168779 5.124414 4.358024 6.522570 6.488108 4.943987 4.968227 7.053073 5.259804 6.597527 6.634850 5.088856 7.632639 6.330469 7.512656 8.783744 3.093797 3.785015 2.668441 0.000000 4.657908 4.187460 8.393662 3.570927 4.181881 4.270364 5.132888 6.295280 11.561066 2.958347 2.204648 2.774460 4.320884 1.103426 3.465431 4.790435 5.516722 5.515073 6.181169 6.775798 5.065194 5.792397 7.021420 6.657883 6.257955 7.974592 6.692850 9.100226 7.997280 9.121936 10.441691 2.463952 2.804163 2.265196 1.795050 0.000000 3.504632 4.780665 8.664844 3.988057 5.504008 3.473050 6.507999 7.578887 10.658066 3.568199 2.197212 4.077919 4.767626 1.103852 2.680992 5.263045 5.838661 4.425464 6.568900 7.052215 6.292855 4.520326 7.331522 5.614267 7.621507 6.826509 5.854254 7.996848 7.182878 8.163570 9.516028 2.577625 4.189864 3.744163 1.791129 1.780063 0.000000 4.128813 4.730699 6.532845 1.015189 3.905687 1.800512 5.103318 5.234508 8.160720 2.005068 2.505612 3.262820 2.791505 3.117553 2.373992 4.106788 2.948833 3.070961 5.178389 4.288864 4.039044 4.115502 5.207625 3.675677 5.711562 5.041797 3.421944 5.946332 4.646999 5.793223 7.062196 3.523259 4.123658 3.394281 2.697988 3.898581 3.848040 0.000000 5.258146 4.586841 4.593515 2.358237 3.622625 3.497108 4.349985 4.237337 8.588415 2.740144 3.949642 3.763565 2.154358 5.079160 3.890478 3.388522 1.093296 4.334754 3.922389 2.176459 3.561061 5.215019 3.413013 4.727987 4.610550 5.758768 4.600588 6.532945 5.533552 6.444006 7.576423 4.551233 4.511533 4.421809 4.917883 5.619844 5.904012 2.447043 0.000000 5.590337 2.628900 2.664962 5.945166 5.340346 6.223283 4.853079 6.546321 12.659879 4.779288 5.175347 5.200954 3.473128 6.613043 5.477582 2.180794 3.921681 6.814088 1.092308 3.458537 6.321753 6.600411 2.188832 7.899380 5.681113 8.586163 8.542999 9.753149 9.714504 10.282150 11.566632 4.573376 4.770639 6.264772 7.283887 6.737551 7.134376 6.171440 5.014371 0.000000 6.363580 5.301583 2.654343 4.827797 5.281708 5.337192 5.389490 5.434950 9.378440 4.766549 5.814448 5.661416 3.467957 7.201608 5.581037 3.882510 2.191695 5.725479 3.447540 1.092887 5.311935 6.261073 2.170895 6.026160 5.446025 6.599334 6.223162 7.288640 6.946772 7.457126 8.458631 6.061962 6.090988 6.554380 7.250929 7.700940 7.926289 4.838394 2.533305 4.352514 0.000000 7.305793 5.686674 7.276629 2.679863 2.172275 5.357288 3.313220 2.185383 10.390784 3.353242 4.746843 2.922962 4.003873 4.996230 5.537944 5.131016 4.027261 6.625996 6.083986 5.157862 1.085265 7.624716 6.056766 7.035277 3.216323 8.338473 6.399520 8.993223 7.223361 8.504068 9.489745 5.432918 3.923524 2.904363 4.528118 4.997918 6.073382 3.577063 3.499600 7.013710 5.570444 0.000000 2.505978 6.579506 7.576460 6.038016 8.393565 3.395692 9.195429 9.977436 7.839568 5.931536 5.037542 7.406955 5.854755 5.773147 3.568875 6.211495 6.009042 2.238565 6.670708 6.473086 8.928165 1.087306 6.767259 2.973319 10.069756 2.966335 4.348525 4.309952 5.360962 5.355777 6.697861 5.306405 7.662179 7.718876 5.988979 6.788746 5.419268 5.161697 6.122912 7.224800 6.906960 8.678239 0.000000 9.181892 5.621823 6.244353 5.827683 3.195805 8.145721 2.141483 2.188031 13.689814 5.428643 6.842268 4.541284 5.074921 7.559935 7.853572 5.192133 5.159552 9.330140 5.445759 5.404726 3.201494 9.937041 5.530215 10.014221 1.086567 11.136369 9.776031 11.946384 10.683205 11.746651 12.776673 6.867620 4.638350 5.193965 7.653727 7.224682 8.607685 6.728319 5.421070 5.909105 5.848445 4.234846 10.915282 0.000000 4.529286 8.058070 7.982069 6.564449 9.161291 4.141055 10.035891 10.333532 5.721011 6.890460 6.421202 8.436633 6.707589 7.169218 4.931348 7.340108 6.372653 2.760161 7.650554 6.696058 9.375444 2.773324 7.318205 2.187986 10.657905 1.094955 3.443757 2.158457 3.920070 3.436395 4.638304 6.937831 8.925033 8.740077 7.074619 8.245275 7.015240 5.590710 6.194951 8.363664 6.770326 8.976077 2.333773 11.491893 0.000000 5.042892 7.128164 8.171804 3.496891 6.387215 2.544885 7.618010 7.317013 5.736861 4.600707 4.655950 5.827702 5.170637 4.887329 3.824490 6.426035 4.897853 2.711748 7.287111 5.942667 6.203744 4.083672 7.036227 2.175086 8.040951 3.435437 1.093526 3.918555 2.169915 3.442302 4.650316 5.680642 6.701355 5.753842 4.195504 5.855914 5.194279 2.614476 4.142296 8.287629 6.123739 5.461490 4.822153 9.037315 4.347369 0.000000 6.909512 10.191658 9.562076 7.956516 10.663775 5.919942 11.618680 11.472364 3.545768 8.625543 8.396205 10.126244 8.492965 9.006785 6.984616 9.320055 7.876689 4.699708 9.587229 8.145937 10.589107 5.133166 9.004014 3.451269 12.024806 2.173197 3.919295 1.094255 3.446361 2.181336 2.703076 9.075212 10.784315 10.341541 8.667499 10.094006 8.933623 6.986452 7.434173 10.391968 7.932986 10.029532 4.774355 12.853131 2.486973 5.012794 0.000000 7.271218 9.479921 9.712599 5.700024 8.402189 4.948453 9.606908 8.846144 3.552474 6.940639 7.149774 8.088508 7.341207 7.338839 6.265439 8.620788 6.734593 4.683242 9.298674 7.530396 7.916352 5.957746 8.770486 3.451537 9.775827 3.919603 2.173684 3.446978 1.094244 2.181065 2.706667 8.166835 9.038036 7.987644 6.549738 8.274401 7.608155 4.944387 5.827949 10.330723 7.375779 7.057550 6.385313 10.708680 5.014269 2.504439 4.349164 0.000000 C22H17F2N5OS 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 0 420.3301063999997 AuxInfo=1/0/N:14,28,29,26,27,20,17,19,31,22,12,25,21,11,30,24,23,13,16,18,15,10,3,2,9,8,7,6,5,4,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.2,27.2,28.2/rA:48SFFONN2N2N2N1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s4;s10;s5s10;s10;s11;s1s6s11;s2s13;s13;s6;s16;s17;s5s8;s1s18;s3s19s20;s18;s7s8;s24;s24;s26;s27;s28s29;s9s30;s11;s12;s12;s14;s14;s14;s4;s17;s19;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1932200 0.0767899 0.0735763 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= 25200 NPrTT= 129987 LenC2= 20388 LenP2D= 61801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.85D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 323 323 326 326 326 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1792.97890066710 -1792.88567337382 0.093227293283 -1793.26125200310 -0.375578629277 -1793.33001078110 -0.068758778008 -1793.39594455389 -0.065933772787 -1793.40377063237 -0.007826078474 -1793.40713360587 -0.003362973505 -1793.40739472610 -0.000261120232 -1793.40741844720 -0.000023721102 -1793.40762732577 -0.000208878561 -1793.40763523724 -0.000007911470 -1793.40762833780 0.000006899436 -1793.40763773459 -0.000009396790 -1793.40763799946 -0.000000264868 -1793.40763800762 -0.000000008163 -1793.40763800879 -0.000000001166 -1793.40763800901 -0.000000000219 -1793.40763800904 -0.000000000035 -1793.40763801 18 1.785807940208e+03 -1.041813847837e+04 3.730988912188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395158 IEndB= 395158 NGot= 402653184 MDV= 402398923 LenX= 402398923 LenY= 402274578 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= 402652348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 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= 2.70D-14 1.00D-09 XBig12= 6.60D+02 1.19D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.41D+02 4.32D+00. 144 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.36D+00 1.28D-01. 144 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 1.48D-03 3.64D-03. 126 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 3.45D-07 5.49D-05. 26 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 4.37D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 1.44D-14 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 731 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.650 59.808 292.183 22.810 -0.664 228.122 608.206 187.706 663.044 55.567 -20.555 430.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13732.700S 2017-09-14T18:32:27.000+02:00 -88.16313 -24.29807 -24.28799 -18.76918 -14.08498 -14.05357 -14.03025 -14.02876 -13.99626 -10.01404 -10.01127 -10.01048 -10.00359 -9.98806 -9.97217 -9.97178 -9.96304 -9.96120 -9.96113 -9.96093 -9.95859 -9.94937 -9.94810 -9.94597 -9.94464 -9.94223 -9.94205 -9.93934 -9.93524 -9.93300 -9.91742 -7.76454 -5.78601 -5.78161 -5.77670 -1.12487 -1.11736 -0.99174 -0.95371 -0.93064 -0.85071 -0.83245 -0.82177 -0.81599 -0.78048 -0.77439 -0.77143 -0.74839 -0.72167 -0.71650 -0.70971 -0.69630 -0.67819 -0.63222 -0.61772 -0.60316 -0.58797 -0.58441 -0.57244 -0.56514 -0.55891 -0.53511 -0.52846 -0.52445 -0.51076 -0.49561 -0.48805 -0.48118 -0.46898 -0.46075 -0.45097 -0.44988 -0.44190 -0.43625 -0.43058 -0.42098 -0.41789 -0.41459 -0.41219 -0.41152 -0.40144 -0.39715 -0.39474 -0.38804 -0.38338 -0.38243 -0.37943 -0.37272 -0.36749 -0.36083 -0.35540 -0.34985 -0.34480 -0.34359 -0.33769 -0.32914 -0.32706 -0.32412 -0.31311 -0.31214 -0.30669 -0.29527 -0.27903 -0.27160 -0.26994 -0.26579 -0.25316 -0.25102 -0.24736 -0.23821 -0.23487 -0.23393 -0.21741 -0.11666 -0.09517 -0.07349 -0.06458 -0.06003 -0.04982 -0.03975 -0.03305 -0.02638 0.00275 0.00912 0.01164 0.03169 0.04614 0.05357 0.06256 0.06486 0.06930 0.07741 0.08819 0.09171 0.09447 0.09898 0.09999 0.10987 0.12001 0.12018 0.12129 0.12564 0.12757 0.13056 0.13335 0.14005 0.14519 0.14835 0.15211 0.15622 0.16275 0.16517 0.16846 0.17549 0.18175 0.18853 0.18952 0.19962 0.20248 0.20567 0.21112 0.21864 0.22409 0.22880 0.23508 0.24083 0.24335 0.24676 0.25416 0.25820 0.26461 0.26738 0.27367 0.27648 0.27755 0.28059 0.28730 0.29164 0.29242 0.30145 0.30231 0.31112 0.31353 0.31684 0.32317 0.32775 0.33358 0.33603 0.34028 0.34538 0.34803 0.35109 0.35179 0.35488 0.36193 0.36336 0.36989 0.37061 0.37313 0.37866 0.38427 0.38619 0.39109 0.39362 0.40093 0.40194 0.40583 0.40855 0.41295 0.41920 0.42147 0.42584 0.43866 0.44638 0.45385 0.45692 0.46292 0.47045 0.47769 0.48058 0.48682 0.49378 0.49805 0.50462 0.51240 0.52168 0.52738 0.54044 0.55173 0.55459 0.56455 0.56970 0.57214 0.58491 0.58782 0.59603 0.60074 0.60620 0.60655 0.61488 0.62054 0.62172 0.62591 0.63225 0.64031 0.67446 0.67973 0.68372 0.69420 0.69992 0.70741 0.73293 0.73695 0.74978 0.75550 0.77257 0.78146 0.81696 0.81817 0.83373 0.83625 0.84288 0.84935 0.85614 0.86681 0.87852 0.88701 0.89896 0.90138 0.90962 0.92706 0.93453 0.93870 0.93954 0.95746 0.96331 0.97370 0.99734 1.00786 1.01026 1.01447 1.01979 1.03775 1.04503 1.05341 1.07885 1.08430 1.09619 1.10496 1.11526 1.12253 1.14430 1.15526 1.15959 1.16757 1.17578 1.18414 1.20428 1.22072 1.23748 1.24303 1.26414 1.27622 1.29236 1.30610 1.33478 1.35251 1.36172 1.39263 1.43003 1.43770 1.47626 1.50543 1.51549 1.79183 1.90388 1.96425 5.05439 5.07348 5.17733 7.41144 22.24854 22.27862 22.43692 22.44109 22.45602 22.47491 22.48063 22.52614 22.53611 22.54957 22.57426 22.59079 22.60490 22.61964 22.63369 22.65069 22.66920 22.67531 22.67616 22.70026 22.74977 22.75536 31.42326 31.47038 31.47212 31.49709 31.52647 41.57048 52.96360 52.99268 191.67278 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 F F O N 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 C H H H H H H H H H H H H H H H H H 0.332532 -0.210941 -0.196589 -0.472538 -0.115075 -0.184151 -0.048935 -0.117825 -0.012179 0.157678 -0.149950 -0.465379 0.228167 -0.733594 -0.202219 0.258096 -0.304208 0.373282 -0.525099 -0.394699 -0.154401 -0.715051 0.368635 0.341112 -0.291454 -0.347304 -0.362794 -0.381687 -0.376045 0.398788 -0.258510 0.270357 0.263454 0.262199 0.246296 0.239491 0.232562 0.379991 0.275057 0.282888 0.263012 0.293498 0.277693 0.261527 0.231245 0.260980 0.260208 0.261879 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 30 31 S F F O N 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 C 0.332532 -0.210941 -0.196589 -0.092547 -0.115075 -0.184151 -0.048935 -0.117825 -0.012179 0.157678 0.120407 0.060273 0.228167 -0.015245 -0.202219 0.258096 -0.029151 0.373282 -0.242211 -0.131687 0.139097 -0.437359 0.368635 0.341112 -0.029927 -0.116058 -0.101814 -0.121479 -0.114166 0.398788 -0.258510 0.00000 4.69132583e-01 -2.68718031e+00 -9.77972448e-01 3.54649733e+02 5.98081276e+01 2.92183105e+02 2.28098143e+01 -6.64273868e-01 2.28122119e+02 -6.6168 -4.9541 -1.8521 -0.0015 -0.0010 -0.0007 14.8494 23.4827 24.6342 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 14.6881 23.4341 24.6292 33.7569 38.9296 39.7919 48.3065 60.2243 72.4594 92.6936 116.4980 133.0867 146.4746 160.9342 171.6833 176.1647 201.3586 224.1041 225.6756 241.8886 263.6908 267.5021 280.0862 294.5560 310.2782 316.7177 343.3476 353.9129 373.8552 398.3986 401.8013 425.1468 452.1892 459.9260 489.8585 519.9430 521.9359 548.5580 553.6818 560.0922 567.8778 587.5669 602.1723 615.2320 634.8206 642.8393 666.7748 669.7363 680.2888 708.5095 725.0107 728.8937 739.5865 744.9048 757.4714 769.8382 784.5272 802.8240 818.9149 825.8963 843.9813 848.7021 854.6753 866.0909 869.4292 892.7785 915.4197 926.9376 944.8671 954.3364 974.3385 977.5044 992.0333 997.2604 1004.8054 1008.0882 1025.5345 1048.6156 1070.2529 1078.6782 1091.5764 1109.0688 1114.5785 1123.6777 1125.4771 1156.8229 1180.3863 1190.6972 1195.9296 1200.7727 1212.5787 1226.2028 1238.2398 1249.1659 1282.5026 1289.2443 1303.5196 1316.4877 1325.3126 1336.8455 1348.7841 1359.5541 1374.3335 1388.1934 1390.7432 1411.9510 1417.8939 1426.5845 1434.6898 1458.4175 1470.7698 1475.0816 1479.3737 1489.1931 1497.4260 1533.5510 1560.5318 1594.2367 1620.2188 1622.6860 2177.3084 2996.5558 3046.5759 3050.0799 3090.7132 3099.5979 3107.2386 3122.2192 3144.0900 3155.8857 3166.1013 3168.6020 3177.3888 3186.9031 3194.3565 3244.8348 3252.7748 3265.6793 9.3255 6.5875 7.3659 6.3641 6.5223 5.4443 6.4485 9.6977 7.2229 5.9488 4.7673 5.5839 8.0516 6.3425 7.0269 5.1196 5.5194 4.1875 2.4913 3.6879 9.1203 3.3606 6.4588 3.9219 7.9392 6.1241 4.7791 4.3917 5.6826 2.7468 2.8447 5.7410 5.4745 3.2522 6.9645 6.7411 7.5396 7.0766 4.9195 5.7948 4.0794 6.0191 5.6104 3.6867 4.6609 6.7842 3.8587 3.4988 3.0715 5.6215 3.7976 2.8205 2.5091 5.0683 3.7524 1.5634 1.8445 4.8655 1.4795 1.3957 1.3970 1.3462 1.6022 3.2772 1.5978 5.8605 5.9580 4.4755 3.2639 5.3557 1.4574 1.3888 1.3878 2.5069 2.1812 3.2026 2.4109 3.1494 2.3748 2.9383 2.1667 2.3384 1.7807 1.6917 1.6289 1.7875 1.5398 1.7618 2.8414 1.5746 1.9105 4.7776 3.1453 1.5069 1.7150 3.0448 2.3674 1.5403 1.7276 1.7040 1.3803 5.6228 7.2579 1.4467 1.9735 4.1445 3.5808 2.2699 1.4336 1.2391 2.7058 1.2499 3.1244 1.0505 4.5004 4.6230 7.2371 8.7650 6.1977 7.8770 12.6299 1.0349 1.0606 1.0831 1.0984 1.0703 1.1005 1.1039 1.0883 1.0889 1.0886 1.0968 1.0973 1.0965 1.0941 1.0957 1.0972 1.1020 0.0012 0.0021 0.0026 0.0043 0.0058 0.0051 0.0089 0.0207 0.0223 0.0301 0.0381 0.0583 0.1018 0.0968 0.1220 0.0936 0.1319 0.1239 0.0748 0.1271 0.3736 0.1417 0.2985 0.2005 0.4503 0.3619 0.3319 0.3241 0.4680 0.2569 0.2706 0.6114 0.6595 0.4053 0.9847 1.0737 1.2101 1.2546 0.8886 1.0710 0.7751 1.2243 1.1986 0.8222 1.1067 1.6518 1.0108 0.9246 0.8375 1.6626 1.1761 0.8829 0.8086 1.6570 1.2685 0.5459 0.6689 1.8477 0.5846 0.5609 0.5863 0.5713 0.6895 1.4484 0.7116 2.7522 2.9416 2.2657 1.7168 2.8739 0.8152 0.7819 0.8047 1.4689 1.2975 1.9176 1.4939 2.0404 1.6027 2.0143 1.5211 1.6947 1.3033 1.2585 1.2157 1.4094 1.2640 1.4717 2.3944 1.3377 1.6550 4.2324 2.8413 1.3854 1.6620 2.9818 2.3700 1.5728 1.7879 1.7943 1.4794 6.1234 8.0769 1.6426 2.2489 4.8681 4.2414 2.7218 1.7385 1.5528 3.4486 1.6024 4.0288 1.3726 5.9456 6.4058 10.3840 13.1253 9.5858 12.2203 35.2769 5.4754 5.8002 5.9368 6.1818 6.0586 6.2604 6.3403 6.3386 6.3895 6.4294 6.4883 6.5269 6.5616 6.5776 6.7970 6.8397 6.9244 0.4732 1.2624 0.5355 0.5242 1.3395 0.8814 0.3623 0.7492 0.0487 0.5346 1.3361 3.4184 0.8115 3.1774 2.1108 0.4850 3.7750 1.1554 0.4768 0.4422 1.0926 1.2157 0.0318 3.0659 6.1508 4.1645 0.2203 3.2142 4.5188 2.3006 0.0864 2.1256 0.7070 6.2238 3.1353 5.0074 11.8778 0.4514 13.4431 7.1331 1.7197 3.8545 8.6176 17.6939 20.4097 3.4369 16.3214 14.7190 13.0384 14.2620 16.6413 36.7077 10.0249 5.4873 4.2007 24.7254 124.1552 10.2879 43.3469 5.0526 15.1927 10.6899 60.2495 25.9080 48.7703 5.8909 10.8324 57.4836 5.4270 22.7616 2.6803 0.4081 1.0283 13.4850 59.2147 7.7825 21.6953 12.6120 33.7250 21.5379 32.9216 16.1929 29.9963 12.4351 8.1683 4.6765 20.5469 4.5942 1.9655 6.3239 0.8964 43.5414 34.5476 7.0581 10.8204 22.2346 9.4906 4.0971 4.8541 30.5531 17.1329 4.9136 9.2768 14.9735 4.1560 13.8890 17.5151 58.1929 33.2372 29.3656 15.4215 20.0142 86.7130 16.6233 16.0799 9.9177 0.2680 37.8182 33.6325 81.7614 49.5337 24.0619 17.2820 1.6971 0.5742 678.5023 9.1464 9.3423 6.3816 2.8317 0.0738 6.8382 1.2955 2.1542 1.5034 5.2017 1.3287 2.3760 16 9 9 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.07 -0.13 0.05 -0.01 0.11 0.25 0.14 0.02 -0.02 -0.04 -0.11 -0.01 -0.01 0.00 -0.05 -0.04 -0.04 0.03 0.02 0.07 0.04 0.01 -0.05 -0.18 0.06 0.27 -0.02 -0.03 -0.04 -0.05 -0.05 -0.03 -0.04 -0.04 0.01 0.05 0.02 -0.03 -0.10 -0.07 -0.04 -0.04 -0.05 -0.07 0.09 0.03 0.05 0.08 0.05 -0.08 -0.04 -0.05 -0.07 0.15 0.07 0.06 0.15 0.09 -0.07 0.00 -0.02 -0.06 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