Gaussian 09 GINC-KIMIK2034 CBGUSER 000040687 EM64L-G09RevD.01 9-May-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 400.32539999999966 0 1 AuxInfo=1/0/N:30,29,21,24,17,20,22,23,26,27,19,14,15,28,16,25,18,11,10,13,12,9,7,5,6,8,4,2,3,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1,28.1,29.1/rA:50SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s5;s9;s9;s6s10;s6s11;s10;s12;s5;s11;s7s15;s14s18;s13;s17;s16;s16;s20s21;s8;s22s25;s23s25;s4s7;s1;s28;s5;s14;s15;s17;s19;s20;s21;s22;s23;s24;s26;s27;s7;s8;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1107.inp" -scrdir="/scratch/" chk=000040687.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 000040687 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 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 29 29 29 30 30 30 2 3 8 29 28 9 16 31 12 13 18 28 43 25 44 10 11 12 14 13 17 15 20 19 32 18 33 22 23 21 34 19 35 24 36 24 37 26 38 27 39 40 26 27 41 42 30 45 46 47 48 49 50 1.4511 1.4495 1.7222 1.7789 1.2268 1.4214 1.4011 1.0158 1.347 1.3471 1.3953 1.4012 1.018 1.4276 1.0289 1.3985 1.3986 1.4051 1.4056 1.4051 1.4059 1.3924 1.3924 1.3916 1.0871 1.3971 1.0895 1.3994 1.3997 1.3916 1.0868 1.389 1.0808 1.3971 1.0886 1.389 1.0856 1.3949 1.0874 1.3949 1.0869 1.086 1.395 1.395 1.0868 1.087 1.5082 1.0916 1.0924 1.0911 1.0936 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 3 3 8 9 9 16 12 18 18 28 1 1 25 5 5 10 9 9 12 9 9 13 6 6 10 6 6 11 10 10 19 12 12 18 5 5 22 11 11 21 7 7 15 14 14 18 13 13 24 17 17 24 16 16 26 16 16 27 20 20 21 8 8 26 22 22 25 23 23 25 4 4 7 1 1 1 45 45 46 28 28 28 48 48 49 1 1 1 1 1 1 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 29 29 29 29 29 29 30 30 30 30 30 30 3 8 29 8 29 29 16 31 31 13 28 43 43 25 44 44 10 11 11 12 14 14 13 17 17 10 15 15 11 20 20 19 32 32 18 33 33 22 23 23 21 34 34 15 19 19 18 35 35 24 36 36 24 37 37 26 38 38 27 39 39 21 40 40 26 27 27 25 41 41 25 42 42 7 30 30 45 46 47 46 47 47 48 49 50 49 50 50 120.5515 108.4296 106.8593 110.9467 107.8685 100.1717 132.2932 112.7127 114.9938 120.0902 128.1252 115.2629 116.6119 118.1976 115.0913 113.9089 119.7032 119.7227 120.5742 117.7752 121.7823 120.4425 117.7719 121.7822 120.446 121.8918 120.0586 118.0496 121.8968 120.0526 118.0506 120.3873 121.9422 117.6698 121.6532 118.9397 119.4071 120.3443 120.3147 119.3409 120.377 122.0185 117.6039 119.9982 120.0398 119.962 119.5053 115.9982 124.4964 121.6531 119.7791 118.5679 119.5114 120.2391 120.2495 120.3331 120.5106 119.156 120.3297 121.2841 118.3862 119.962 119.9354 120.1027 120.0514 119.9586 119.9899 120.0054 119.1233 120.8668 120.001 119.3758 120.6232 127.444 120.793 111.7626 109.045 107.8712 109.3538 109.7071 111.2042 109.5927 109.735 109.8185 109.8452 108.9871 109.5423 108.8927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 3 3 29 29 2 2 2 3 3 3 8 8 8 16 16 31 31 9 9 31 31 13 13 12 12 28 28 43 43 18 18 43 43 1 1 44 44 5 5 11 11 5 5 10 10 9 9 14 14 9 9 12 12 9 9 17 17 9 9 13 13 6 6 10 10 6 6 11 11 10 10 32 32 12 12 33 33 5 5 23 23 5 5 22 22 11 11 34 34 7 7 15 15 13 13 36 36 17 17 37 37 16 16 38 38 16 16 39 39 8 8 27 27 8 8 26 26 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 28 28 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 9 9 9 9 16 16 16 16 12 12 13 13 18 18 18 18 28 28 28 28 25 25 25 25 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 20 20 20 20 19 19 19 19 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 19 19 19 19 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 30 25 44 25 44 25 44 45 46 47 45 46 47 45 46 47 10 11 10 11 22 23 22 23 10 15 11 20 15 19 15 19 4 30 4 30 26 27 26 27 12 14 12 14 13 17 13 17 6 15 6 15 19 32 19 32 6 20 6 20 21 34 21 34 18 33 18 33 24 36 24 36 18 35 18 35 7 19 7 19 26 38 26 38 27 39 27 39 24 37 24 37 14 35 14 35 21 40 21 40 20 40 20 40 25 41 25 41 25 42 25 42 22 41 22 41 23 42 23 42 48 49 50 48 49 50 -169.0299 51.6095 -34.5012 -173.8618 79.2317 -60.1289 -55.8303 63.2563 -177.6204 173.1925 -67.7209 51.4024 57.1232 176.2098 -64.6669 -89.9885 90.045 90.2469 -89.7197 179.9519 0.0267 -0.2877 179.7872 -0.0037 -179.9914 -0.0016 -179.9979 -179.9585 0.0057 0.0375 -179.9982 0.1899 179.9927 -179.8061 -0.0032 70.6404 -109.3392 -149.5403 30.4802 -179.9712 0.0286 -0.0049 179.9948 179.9663 -0.0251 0.0001 -179.9914 0.0069 179.9948 -179.9929 -0.0049 179.9998 -0.3031 -0.0004 179.6966 0.0033 179.9997 179.9949 -0.0087 -179.9989 0.2925 0.0098 -179.6988 179.9945 -0.014 0.0063 179.9979 179.996 -0.0019 -0.0004 -179.9984 0.0046 179.9073 -179.7051 0.1976 179.9621 -0.0022 -0.0295 -179.9938 -179.9239 -0.1127 0.0019 179.8131 179.9347 -0.0856 0.0089 179.9885 -0.0015 -179.9396 179.7197 -0.2184 -179.9676 0.1386 -0.0033 -179.8971 0.0086 179.9861 -179.9934 -0.0159 -0.0076 -179.985 179.9305 -0.0469 -0.0164 179.2205 -179.8302 -0.5933 -0.0052 179.9098 -179.9854 -0.0704 -179.9594 0.8172 0.0202 -179.2032 179.9701 0.0563 -0.0094 -179.9233 118.0064 -1.7758 -121.5103 -61.8114 178.4064 58.672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 128960 LenC2= 19144 LenP2D= 57924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.90D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00133 0.00192 0.00488 0.00843 0.00974 0.01347 0.01641 0.01690 0.01755 0.01872 0.01922 0.01963 0.02014 0.02057 0.02062 0.02072 0.02082 0.02102 0.02106 0.02112 0.02124 0.02129 0.02136 0.02146 0.02149 0.02153 0.02156 0.02162 0.02168 0.02186 0.02190 0.02193 0.02209 0.02218 0.02235 0.02282 0.02300 0.02383 0.03356 0.04664 0.04940 0.06473 0.06701 0.06737 0.06931 0.08068 0.08742 0.10441 0.12081 0.13592 0.15340 0.15755 0.15924 0.15954 0.15981 0.15988 0.15997 0.15997 0.16000 0.16002 0.16021 0.16035 0.16053 0.16068 0.16196 0.16233 0.16346 0.16817 0.17591 0.19399 0.21232 0.21982 0.21998 0.22187 0.22564 0.22742 0.23190 0.23315 0.23683 0.24034 0.24532 0.24719 0.24911 0.24988 0.25121 0.25199 0.25385 0.25836 0.26933 0.29521 0.32380 0.33475 0.34282 0.34484 0.34569 0.34643 0.34659 0.34752 0.34883 0.34991 0.35119 0.35164 0.35173 0.35191 0.35254 0.35297 0.35364 0.35617 0.35764 0.38649 0.39272 0.40178 0.41678 0.42013 0.42213 0.42233 0.42456 0.42650 0.43248 0.44213 0.44735 0.44929 0.45039 0.45198 0.45311 0.45587 0.45801 0.46105 0.46277 0.46350 0.46456 0.46763 0.46925 0.46945 0.47280 0.48283 0.49183 0.51349 0.54335 0.54948 0.55138 0.91891 0.93971 RFO step: Lambda=-4.53619685D-09. 1 2 0.00086840 0.00000090 0.00000085 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.07362 3.07205 3.85084 3.65640 2.39060 2.68084 2.66421 1.93246 2.59334 2.58918 2.68641 2.64770 1.93249 2.67208 1.96508 2.70214 2.71042 2.76166 2.71740 2.75828 2.71815 2.70623 2.72002 2.62474 2.06576 2.64254 2.07117 2.69810 2.69342 2.63385 2.07121 2.72990 2.06205 2.62949 2.06772 2.71409 2.06989 2.64717 2.07302 2.65216 2.06620 2.07002 2.69922 2.69887 2.06676 2.07466 2.88574 2.07581 2.07660 2.07606 2.08513 2.08578 2.08593 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0.00012 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00017 0.00009 0.00018 0.00010 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00018 -0.00021 -0.00009 -0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00008 -0.00010 -0.00002 -0.00004 0.00007 0.00006 0.00001 0.00000 0.00205 0.00202 0.00196 0.00228 0.00225 0.00219 3.07360 3.07209 3.85099 3.65618 2.39058 2.68085 2.66421 1.93246 2.59335 2.58917 2.68641 2.64773 1.93249 2.67211 1.96509 2.70214 2.71042 2.76166 2.71740 2.75827 2.71816 2.70623 2.72003 2.62473 2.06576 2.64254 2.07117 2.69809 2.69342 2.63384 2.07121 2.72990 2.06204 2.62948 2.06772 2.71411 2.06989 2.64717 2.07302 2.65216 2.06620 2.07002 2.69921 2.69887 2.06675 2.07466 2.88573 2.07581 2.07660 2.07607 2.08517 2.08574 2.08593 2.12883 1.85703 1.88216 1.84902 1.84822 1.88848 2.24373 2.01512 2.01085 2.05361 2.25469 2.00546 2.02303 1.98856 1.77081 1.98575 2.13446 2.06734 2.07954 2.05655 2.16890 2.05664 2.06180 2.15159 2.06964 2.15887 2.04621 2.07765 2.15413 2.05471 2.07422 2.13005 2.08394 2.06916 2.11843 2.03443 2.13017 2.06842 2.13763 2.07660 2.11038 2.09111 2.08110 2.06143 2.13213 2.08951 2.09180 2.11823 2.07314 2.11065 2.04135 2.13117 2.10181 2.09434 2.08692 2.10981 2.08592 2.08717 2.09443 2.09494 2.09358 2.09849 2.09859 2.08598 2.06029 2.15436 2.06837 2.10108 2.11301 2.06903 2.11514 2.08221 2.08566 2.16073 2.12522 1.99724 1.86125 1.83006 1.86223 1.96203 1.97626 1.95987 1.89958 1.90044 1.99290 1.86952 1.89936 1.89821 2.89807 0.75679 -1.09600 3.04591 0.87951 -1.26177 -0.80016 1.28393 -2.91719 -3.10520 -1.02112 1.06094 1.20194 -2.99716 -0.91509 -0.94404 2.26339 2.38344 -0.69232 2.99395 -0.18291 -0.33315 2.77317 -0.01804 -3.12693 -0.03561 3.12302 3.13897 0.01406 -0.00356 -3.12848 0.00010 -3.14063 -3.14055 0.00191 1.28002 -1.88161 -2.98446 0.13710 -3.11590 -0.02586 -0.04058 3.04946 3.07039 -0.09056 -0.00749 3.11474 0.05640 -3.11845 -3.03702 0.07132 3.13705 -0.01341 -0.05610 3.07663 0.04873 -3.11009 -3.07444 0.04993 3.11595 -0.06307 -0.04508 3.05908 3.07465 -0.04857 -0.03582 3.12414 3.10585 -0.03027 -0.01950 3.12756 0.00340 3.13844 -3.12940 0.00564 3.14008 -0.01777 -0.02089 3.10444 3.12802 -0.03930 0.02043 3.13630 -3.10222 0.01638 0.00395 3.12255 0.00888 3.13431 -3.09549 0.02994 -3.12379 0.02419 0.03474 -3.10047 -0.01720 -3.14110 3.11864 -0.00526 0.02309 -3.13607 -3.10241 0.02162 -0.01097 3.11726 -3.12682 0.00141 -0.03796 3.12408 3.12660 0.00546 3.10032 -0.02824 -0.02225 3.13238 -3.07451 0.04659 0.04696 -3.11512 0.99247 -1.03992 3.11829 -2.14998 2.10082 -0.02415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.004951 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.428323e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 28 29 29 29 30 30 30 2 3 8 29 28 9 16 31 12 13 18 28 43 25 44 10 11 12 14 13 17 15 20 19 32 18 33 22 23 21 34 19 35 24 36 24 37 26 38 27 39 40 26 27 41 42 30 45 46 47 48 49 50 1.6265 1.6257 2.0378 1.9349 1.2651 1.4186 1.4098 1.0226 1.3723 1.3701 1.4216 1.4011 1.0226 1.414 1.0399 1.4299 1.4343 1.4614 1.438 1.4596 1.4384 1.4321 1.4394 1.389 1.0932 1.3984 1.096 1.4278 1.4253 1.3938 1.096 1.4446 1.0912 1.3915 1.0942 1.4362 1.0953 1.4008 1.097 1.4035 1.0934 1.0954 1.4284 1.4282 1.0937 1.0979 1.5271 1.0985 1.0989 1.0986 1.1034 1.1037 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 3 3 8 9 9 16 12 18 18 28 1 1 25 5 5 10 9 9 12 9 9 13 6 6 10 6 6 11 10 10 19 12 12 18 5 5 22 11 11 21 7 7 15 14 14 18 13 13 24 17 17 24 16 16 26 16 16 27 20 20 21 8 8 26 22 22 25 23 23 25 4 4 7 1 1 1 45 45 46 28 28 28 48 48 49 1 1 1 1 1 1 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 29 29 29 29 29 29 30 30 30 30 30 30 3 8 29 8 29 29 16 31 31 13 28 43 43 25 44 44 10 11 11 12 14 14 13 17 17 10 15 15 11 20 20 19 32 32 18 33 33 22 23 23 21 34 34 15 19 19 18 35 35 24 36 36 24 37 37 26 38 38 27 39 39 21 40 40 26 27 27 25 41 41 25 42 42 7 30 30 45 46 47 46 47 47 48 49 50 49 50 50 121.9718 106.3963 107.8406 105.9442 105.8925 108.2067 128.5588 115.4563 115.2103 117.6634 129.1848 114.9044 115.9107 113.9431 101.4591 113.7803 122.296 118.4497 119.1487 117.8319 124.2681 117.8371 118.1318 123.2776 118.5816 123.6938 117.2404 119.04 123.4224 117.7267 118.8439 122.0426 119.4009 118.5546 121.3772 116.5653 122.0488 118.5101 122.4797 118.98 120.9156 119.813 119.2372 118.1107 122.162 119.7205 119.8512 121.3655 118.7822 120.9313 116.9617 122.1062 120.4248 119.9961 119.5727 120.8835 119.5144 119.5859 120.0022 120.0324 119.9523 120.2344 120.2394 119.5185 118.0456 123.4369 118.5079 120.3835 121.0661 118.5461 121.1893 119.3019 119.4986 123.8016 121.7622 114.4362 106.6435 104.8469 106.6952 112.4173 113.2336 112.2962 108.8355 108.8852 114.1874 107.116 108.8293 108.7565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 3 3 29 29 2 2 2 3 3 3 8 8 8 16 16 31 31 9 9 31 31 13 13 12 12 28 28 43 43 18 18 43 43 1 1 44 44 5 5 11 11 5 5 10 10 9 9 14 14 9 9 12 12 9 9 17 17 9 9 13 13 6 6 10 10 6 6 11 11 10 10 32 32 12 12 33 33 5 5 23 23 5 5 22 22 11 11 34 34 7 7 15 15 13 13 36 36 17 17 37 37 16 16 38 38 16 16 39 39 8 8 27 27 8 8 26 26 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 28 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 9 9 9 9 16 16 16 16 12 12 13 13 18 18 18 18 28 28 28 28 25 25 25 25 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 20 20 20 20 19 19 19 19 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 19 19 19 19 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 25 44 25 44 25 44 45 46 47 45 46 47 45 46 47 10 11 10 11 22 23 22 23 10 15 11 20 15 19 15 19 4 30 4 30 26 27 26 27 12 14 12 14 13 17 13 17 6 15 6 15 19 32 19 32 6 20 6 20 21 34 21 34 18 33 18 33 24 36 24 36 18 35 18 35 7 19 7 19 26 38 26 38 27 39 27 39 24 37 24 37 14 35 14 35 21 40 21 40 20 40 20 40 25 41 25 41 25 42 25 42 22 41 22 41 23 42 23 42 48 49 50 48 49 165.9915 43.2956 -62.8537 174.4504 50.3354 -72.3605 -45.9041 73.5034 -167.2034 -177.9705 -58.5631 60.7301 68.806 -171.7865 -52.4934 -54.096 129.675 136.5674 -39.6616 171.566 -10.4543 -19.0754 158.9043 -1.035 -179.164 -2.042 178.9347 179.8112 0.7617 -0.2315 -179.2809 0.0167 -179.9202 -179.9403 0.1228 73.3422 -107.8024 -170.9868 7.8686 -178.5332 -1.486 -2.3296 174.7176 175.9228 -5.1874 -0.4275 178.4622 3.2358 -178.6669 -174.0048 4.0926 179.7325 -0.7759 -3.2205 176.2711 2.7932 -178.1937 -176.1498 2.8633 178.5309 -3.6136 -2.584 175.2715 176.1665 -2.7806 -2.053 178.9998 177.9501 -1.7353 -1.1193 179.1953 0.1956 179.8182 -179.3001 0.3225 179.9036 -1.023 -1.2074 177.866 179.2221 -2.2508 1.1703 179.6974 -177.7438 0.9371 0.2268 178.9078 0.5085 179.5826 -177.3591 1.7149 -178.9699 1.3977 1.9956 -177.6368 -0.9847 -179.9704 178.6843 -0.3014 1.3235 -179.6835 -177.7545 1.2385 -0.629 178.6038 -179.155 0.0777 -2.1753 178.9959 179.1427 0.3139 177.6395 -1.6123 -1.2736 179.4746 -176.1607 2.6659 2.6898 -178.4836 56.7465 -59.6988 178.5524 -123.3151 120.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.32539999999966 AuxInfo=1/0/N:30,29,21,24,17,20,22,23,26,27,19,14,15,28,16,25,18,11,10,13,12,9,7,5,6,8,4,2,3,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1,28.1,29.1/rA:50SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s5;s9;s9;s6s10;s6s11;s10;s12;s5;s11;s7s15;s14s18;s13;s17;s16;s16;s20s21;s8;s22s25;s23s25;s4s7;s1;s28;s5;s14;s15;s17;s19;s20;s21;s22;s23;s24;s26;s27;s7;s8;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451080 0.000000 1.449480 2.518909 0.000000 11.646896 12.522180 11.893266 0.000000 6.618167 7.958271 6.275487 6.980943 0.000000 10.041395 11.373207 9.938036 6.654661 4.191486 0.000000 11.792490 12.838041 11.979830 2.357626 6.425842 4.791257 0.000000 1.722186 2.579077 2.617585 10.008814 5.627882 8.999273 10.263503 0.000000 7.694013 9.043142 7.455092 6.579485 1.421402 2.770084 5.580132 6.667457 0.000000 8.550594 9.819788 8.457046 5.278375 2.438509 2.405991 4.181961 7.322347 1.398542 0.000000 8.135776 9.539877 7.830763 7.699849 2.438757 2.406026 6.384652 7.324527 1.398550 2.429330 0.000000 9.695245 10.970585 9.650428 5.375522 3.707335 1.347044 3.702996 8.488378 2.400362 1.405109 2.764980 0.000000 9.345956 10.730653 9.128471 7.687140 3.707422 1.347064 6.006321 8.490185 2.400288 2.764891 1.405062 2.334226 0.000000 8.512120 9.673129 8.494457 4.188743 2.843480 3.681280 3.679701 7.117543 2.450016 1.405648 3.725475 2.439596 4.169961 0.000000 10.660211 11.863493 10.714059 4.392113 4.836900 2.373242 2.418219 9.325314 3.665402 2.398570 4.157345 1.392405 3.608002 2.772124 0.000000 5.263959 6.580134 5.035461 7.458685 1.401065 5.238119 7.164234 4.226818 2.581393 3.449020 3.449670 4.726845 4.727259 3.573197 5.771131 0.000000 7.648194 9.090612 7.181954 8.996372 2.844014 3.681533 7.777405 7.122091 2.450212 3.725680 1.405866 4.170268 2.439787 4.900024 5.562670 3.574535 0.000000 10.634278 11.747634 10.748289 3.010971 5.058456 3.659000 1.395253 9.171251 4.185056 2.786761 5.026903 2.435645 4.769767 2.402072 1.397091 5.851907 6.409119 0.000000 9.616255 10.695336 9.704824 2.864537 4.235065 4.168385 2.411713 8.120426 3.716127 2.427242 4.856333 2.821550 4.996066 1.391635 2.412362 4.896226 6.133833 1.388994 0.000000 10.005826 11.408549 9.739684 8.982634 4.837089 2.373160 7.163750 9.328634 3.665328 4.157227 2.398517 3.607922 1.392376 5.562333 4.746172 5.771845 2.772267 6.012331 6.354885 0.000000 8.468944 9.906885 7.975221 10.120216 4.235543 4.168426 8.694375 8.126402 3.716167 4.856351 2.427261 4.996149 2.821574 6.133659 6.355014 4.897664 1.391583 7.375875 7.282875 2.412410 0.000000 4.618777 5.875778 4.181632 8.170210 2.429489 6.546271 8.184304 3.721965 3.807244 4.649997 4.651057 5.992897 5.993638 4.544781 6.984295 1.399422 4.546988 6.920950 5.816032 6.985642 5.818642 0.000000 4.873915 6.144950 4.998195 7.572733 2.429356 5.279491 7.188345 3.721220 3.068063 3.750104 3.751446 4.830868 4.831862 3.936129 5.806575 1.399683 3.938813 5.933543 5.108327 5.808221 5.111353 2.416006 0.000000 9.620742 11.042413 9.234275 10.112980 5.058820 3.658974 8.424766 9.176409 4.185044 5.026854 2.786742 4.769763 2.435643 6.408862 6.012389 5.853046 2.402124 7.205083 7.375812 1.397120 1.389021 6.923088 5.936034 0.000000 2.706911 3.877217 3.017463 9.007344 4.200292 7.675227 9.115951 1.427591 5.262738 5.960752 5.962841 7.160292 7.161953 5.819341 8.052672 2.799227 5.823692 7.954472 6.911541 8.055664 6.917023 2.416158 2.416146 7.959113 0.000000 3.345118 4.522496 3.066164 8.914602 3.705178 7.651751 9.100980 2.445114 4.998883 5.780352 5.782158 7.095210 7.096590 5.583896 8.031765 2.423983 5.587677 7.897897 6.759874 8.034277 6.764579 1.394873 2.789768 7.901837 1.394990 0.000000 3.689343 4.867054 4.110556 8.370607 3.705131 6.600644 8.217016 2.443997 4.461714 5.084673 5.086639 6.145318 6.146885 5.100905 7.031793 2.424185 5.104930 7.048810 6.161688 7.034531 6.166628 2.789838 1.394893 7.052989 1.395019 2.416096 0.000000 12.192081 13.135656 12.434031 1.226779 7.190208 6.117713 1.401162 10.585501 6.551616 5.172286 7.511008 4.945888 7.277577 4.348086 3.755097 7.798473 8.873430 2.514741 2.957334 8.488343 9.882884 8.668544 7.846131 9.710773 9.526277 9.490574 8.745959 0.000000 1.778854 2.601385 2.616792 12.029022 6.816203 9.670802 11.870182 2.685567 7.647067 8.550943 7.838928 9.516955 8.908406 8.744783 10.531746 5.546565 7.275538 10.693267 9.854288 9.387112 7.881847 5.306887 4.840950 8.929410 3.342805 4.291266 3.699392 12.417938 0.000000 13.608143 14.520952 13.897213 2.382017 8.649276 7.151317 2.409332 11.984821 7.927710 6.532387 8.788489 6.109754 8.398889 5.816897 4.793119 9.275717 10.176318 3.768779 4.433937 9.513340 11.103294 10.170226 9.265197 10.803686 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3.003496 5.231035 3.687224 1.421589 8.364635 4.299809 2.871127 5.117487 2.468127 4.812381 2.452244 1.398374 5.610682 6.543506 0.000000 8.938796 9.977366 9.396658 2.910672 4.386003 4.229018 2.508811 7.127439 3.800741 2.473119 4.939896 2.860462 5.055420 1.388953 2.458721 4.553431 6.275512 1.444599 0.000000 11.023300 12.473445 11.052158 9.052225 4.945201 2.405024 7.211824 10.150155 3.793131 4.258353 2.495871 3.655605 1.439373 5.686341 4.798688 6.138943 2.842845 6.075386 6.450250 0.000000 9.822962 11.368482 9.587751 10.254842 4.293491 4.222702 8.794879 9.305233 3.792964 4.932486 2.464053 5.046866 2.854606 6.272000 6.434471 5.412359 1.393773 7.474077 7.398997 2.451852 0.000000 4.750418 6.254385 4.442538 7.985155 2.438806 6.663713 8.068090 3.725707 3.796366 4.529611 4.822940 5.962348 6.181810 4.357659 6.926258 1.427771 4.921865 6.789600 5.595802 7.306627 6.258484 0.000000 5.095092 6.388934 5.529215 6.666685 2.485409 5.409752 6.503850 3.777558 3.068127 3.354954 4.183393 4.599507 5.229328 3.216862 5.398976 1.425297 4.733094 5.281697 4.287262 6.466462 6.041577 2.458034 0.000000 10.949559 12.453524 10.834408 10.200264 5.151445 3.685710 8.480130 10.303618 4.293390 5.114142 2.860122 4.808857 2.463115 6.538264 6.063473 6.334937 2.456179 7.272285 7.474793 1.391468 1.436236 7.342629 6.809338 0.000000 2.913877 4.176995 3.409197 7.926123 4.265163 7.843448 8.369426 1.414006 5.291932 5.643916 6.399202 6.977630 7.591666 5.162902 7.668201 2.856173 6.655510 7.292082 6.072517 8.778958 7.958191 2.454906 2.466865 8.941955 0.000000 3.492116 4.930857 3.291022 8.336376 3.729545 7.786446 8.708866 2.436981 4.998195 5.568458 6.064133 6.993845 7.385570 5.182921 7.828022 2.460500 6.164990 7.532081 6.262311 8.529544 7.477943 1.400821 2.837827 8.573643 1.428365 0.000000 3.926161 5.083623 4.633688 7.106959 3.754839 6.746207 7.301704 2.502923 4.468089 4.668952 5.562701 5.881291 6.605482 4.281769 6.526462 2.449828 6.003315 6.222969 5.144427 7.815805 7.284265 2.819040 1.403461 8.111400 1.428181 2.455034 0.000000 11.347543 12.122176 12.019421 1.265051 7.453365 6.154665 1.401103 9.432094 6.724863 5.306519 7.649618 5.008502 7.344405 4.464223 3.765003 7.566800 9.064989 2.549692 3.078905 8.558127 10.023019 8.561176 7.076175 9.795749 8.631459 9.040087 7.670020 0.000000 1.934881 2.884019 2.847664 10.957272 6.615842 9.839670 11.124718 3.218719 7.528595 8.177052 8.167650 9.306998 9.333759 8.104298 10.144696 5.425992 7.971252 10.039805 9.055346 10.194137 8.952461 5.093783 4.907985 10.034445 3.515655 4.198519 3.939670 11.516556 0.000000 12.733700 13.430617 13.469876 2.442558 8.932013 7.211231 2.462769 10.818782 8.127671 6.698698 8.950508 6.207434 8.487215 5.958801 4.843869 9.072230 10.382456 3.847304 4.582834 9.594132 11.254080 10.083791 8.533857 10.895396 10.077777 10.540097 9.090090 1.527069 12.876435 0.000000 7.077915 8.634694 6.730257 8.034854 1.022615 4.808290 7.451470 6.149095 2.074942 3.287886 2.666295 4.485114 4.065588 3.846974 5.733147 2.064357 2.693833 6.046821 5.223515 5.051332 4.018661 2.573182 3.345699 5.035753 4.767368 3.961159 4.494476 8.283212 6.944061 9.757158 0.000000 7.239693 8.435506 7.479247 4.658261 2.693586 4.672066 4.643813 5.518542 2.789250 2.192300 4.206490 3.477527 4.932095 1.093155 3.922296 2.621683 5.246210 3.437640 2.139089 6.356018 6.563409 3.494733 2.749022 7.041494 4.327331 4.244535 3.669137 5.126816 7.484904 6.651940 3.495174 0.000000 11.416454 12.545517 11.889337 4.926664 5.924427 2.562184 2.669727 9.871825 4.631906 3.467502 4.830387 2.157769 3.928942 3.924904 1.096013 6.634964 6.219960 2.187065 3.469219 4.829943 6.782138 7.958579 6.379071 6.184761 8.692950 8.878218 7.505125 4.068457 11.026997 4.846734 6.623345 5.017620 0.000000 7.857593 9.440291 7.532515 9.473090 2.586616 4.675890 8.459712 7.336642 2.782197 4.198784 2.199512 4.928012 3.488229 5.248422 6.346752 3.525675 1.096040 7.047671 6.567135 3.937734 2.153178 4.175074 4.383049 3.445510 5.996192 5.386111 5.533842 9.502761 7.203847 10.889406 2.170251 5.209559 7.006970 0.000000 8.921570 9.841306 9.425647 2.179882 5.060249 5.318161 2.738015 6.999602 4.698787 3.467382 5.928399 3.951036 6.129322 2.167399 3.435599 5.007981 7.214610 2.189864 1.091188 7.531732 8.391519 5.863807 4.688491 8.531188 6.097276 6.347631 5.302396 2.770160 9.236774 4.286383 5.879133 2.479605 4.361951 7.409933 0.000000 11.965799 13.379251 12.062198 9.206607 5.895203 2.584086 7.187330 11.033386 4.646792 4.853965 3.470881 3.952174 2.167302 6.235528 4.842833 7.069910 3.936581 6.206014 6.806799 1.094191 3.459481 8.287192 7.298807 2.179876 9.675336 9.493597 8.639991 8.573562 11.111006 9.466856 6.060840 7.021344 4.625190 5.031367 7.894880 0.000000 9.973655 11.535390 9.618947 11.268628 4.948618 5.316951 9.867440 9.662980 4.684602 5.917303 3.456641 6.122471 3.949592 7.207388 7.519321 5.967027 2.160751 8.532095 8.389317 3.436632 1.095339 6.635750 6.661924 2.194389 8.363082 7.806242 7.812647 11.077972 9.041300 12.328827 4.526490 7.399588 7.876216 2.476889 9.353627 4.360699 0.000000 5.447552 6.972442 4.836399 8.553183 2.656728 6.944838 8.597245 4.599342 4.065204 4.927754 4.954344 6.338680 6.353883 4.848333 7.369674 2.187497 4.889887 7.294685 6.119808 7.392978 6.168212 1.096996 3.451878 7.318866 3.446831 2.164051 3.916030 9.118867 5.859413 10.645065 2.371099 3.999361 8.384969 4.072949 6.408953 8.403109 6.458136 0.000000 5.959576 7.171083 6.514105 6.260447 2.740435 4.637634 5.810273 4.665345 2.780548 2.824723 3.792037 3.846788 4.601754 2.886786 4.596084 2.187896 4.547115 4.599286 3.836312 5.847574 5.770137 3.452333 1.093386 6.339758 3.454757 3.931186 2.167373 6.502014 5.550353 7.905476 3.711011 2.806059 5.509754 4.440305 4.393482 6.586092 6.501103 4.360303 0.000000 11.859146 13.362601 11.715142 11.181912 6.219642 4.564772 9.373086 11.304848 5.388700 6.182000 3.955381 5.777866 3.457639 7.610782 6.959096 7.390863 3.440367 8.221549 8.506474 2.161329 2.193855 8.359537 7.858111 1.095408 9.958261 9.581108 9.135821 10.716518 10.860188 11.751580 6.049322 8.133007 6.962706 4.337612 9.572501 2.524764 2.516612 8.298908 7.378795 0.000000 3.333987 4.702225 2.739625 9.125886 4.614167 8.783121 9.643082 2.631730 5.948891 6.555776 6.976262 7.998878 8.336931 6.125868 8.830715 3.457413 6.967036 8.491685 7.176293 9.445180 8.244971 2.177061 3.931309 9.410188 2.174714 1.093680 3.440958 9.903395 4.405063 11.400037 4.676133 5.131962 9.891913 6.107264 7.180328 10.434171 8.481316 2.506865 5.024661 10.392692 0.000000 4.109047 4.993403 5.137448 7.058430 4.644350 7.088701 7.291034 2.757505 5.140662 5.160675 6.181130 6.208978 7.072369 4.737711 6.698417 3.441524 6.698984 6.344590 5.383012 8.266348 7.916956 3.916828 2.164065 8.639174 2.188405 3.451317 1.097861 7.593560 3.958755 8.927672 5.456687 4.279884 7.613431 6.323801 5.486250 9.012623 8.475868 5.013821 2.486696 9.640751 4.348333 0.000000 11.955014 12.881867 12.578240 3.224342 7.242952 4.788607 1.022631 10.189300 6.191134 4.797343 6.770462 3.959858 6.115379 4.523160 2.529672 7.652356 8.205225 2.071488 3.390430 7.133882 8.941951 8.851908 7.217500 8.465791 9.205063 9.549081 8.073995 2.064233 11.821667 2.523913 8.036462 5.484609 2.333276 8.846085 3.742981 6.955503 10.031491 9.365346 6.435394 9.280471 10.511007 8.030584 0.000000 2.464922 2.909879 3.727507 8.418918 6.202510 9.338496 9.171064 1.039875 7.060611 7.186304 8.175471 8.394302 9.240702 6.537769 8.859826 4.804010 8.509002 8.314023 7.145744 10.440290 9.770128 4.510802 4.025468 10.679599 2.065567 3.337487 2.635312 9.212517 3.376090 10.529796 6.793146 5.784550 9.839396 7.904657 6.968740 11.264476 10.182823 5.465405 4.737045 11.680532 3.653085 2.456716 10.018506 0.000000 2.483526 2.964366 3.755320 10.738194 7.030561 9.910200 10.923229 3.422259 7.799455 8.300753 8.463050 9.342669 9.519186 8.182547 10.070212 5.823749 8.396367 9.926406 9.010772 10.402828 9.371042 5.690169 5.050474 10.345976 3.830499 4.796226 3.987198 11.272040 1.098469 12.565410 7.488641 7.641466 10.912867 7.733895 9.162763 11.254823 9.537578 6.566448 5.540629 11.175171 5.125158 3.700684 11.595469 3.236800 0.000000 2.457835 3.156167 2.987422 12.045039 7.399754 10.671341 12.178400 4.133527 8.347526 9.096059 8.881813 10.218658 10.072447 9.094925 11.116731 6.279346 8.535738 11.067218 10.091687 10.839440 9.423348 5.848548 5.886631 10.559488 4.486821 4.980764 4.994792 12.597650 1.098888 13.962470 7.621900 8.468571 11.984046 7.713860 10.296708 11.777385 9.391803 6.492005 6.531293 11.322653 5.030034 5.052412 12.861002 4.348022 1.826155 0.000000 2.484356 3.773316 3.034733 10.459630 5.631456 8.870980 10.464154 3.272591 6.535835 7.274204 7.114947 8.400295 8.303420 7.320195 9.320155 4.524516 6.878225 9.308994 8.357130 9.140332 7.858841 4.289621 4.106797 8.955023 3.104584 3.625607 3.372077 10.955365 1.098604 12.346901 5.934568 6.740119 10.195822 6.108481 8.635677 10.076408 7.955564 5.045790 4.747100 9.785697 4.002044 3.584001 11.134737 3.584639 1.834576 1.824974 0.000000 12.700673 13.275630 13.547766 2.741198 9.453531 7.919173 3.201096 10.794781 8.712040 7.297972 9.585082 6.883792 9.175938 6.489542 5.553341 9.450543 11.002737 4.514516 5.121798 10.305358 11.908644 10.438676 8.773990 11.590667 10.173023 10.765157 9.181783 2.153472 12.855482 1.103406 10.330213 7.112007 5.590326 11.464741 4.718315 10.200381 12.972162 11.080811 8.148794 12.459538 11.616951 8.899416 3.314627 10.408143 12.463240 13.948454 12.406596 0.000000 13.337476 14.033279 14.005658 2.760028 9.461501 7.870696 3.182844 11.376368 8.712022 7.293899 9.564684 6.859485 9.128510 6.483090 5.526650 9.630089 10.991281 4.497465 5.109877 10.237004 11.876868 10.557725 9.201418 11.530665 10.649218 11.025084 9.757152 2.154366 13.599330 1.103746 10.229630 7.104843 5.550182 11.481346 4.702330 10.111694 12.948338 11.045736 8.653741 12.387229 11.827046 9.663910 3.286470 11.133700 13.333835 14.686864 13.070626 1.775562 0.000000 13.334563 14.084158 14.069030 3.366528 9.206642 6.960589 2.573177 11.474298 8.262011 6.841386 8.927611 6.123483 8.293831 6.316680 4.699753 9.466211 10.364492 3.984063 5.001500 9.282741 11.121343 10.571064 8.932734 10.628363 10.662093 11.114332 9.589319 2.220729 13.339025 1.103824 10.020166 7.133574 4.455295 10.967613 4.926574 9.036519 12.210413 11.120521 8.206917 11.416322 12.022000 9.419640 2.179618 11.189198 13.018148 14.411562 12.761942 1.795029 1.794489 0.000000 0.1591767 0.0717950 0.0522181 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= 322 322 322 323 323 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 128960 LenC2= 19124 LenP2D= 57399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.19D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 324 325 325 325 325 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1690.31134782322 -1690.57215689896 -0.260809075739 -1690.79803893189 -0.225882032927 -1687.93057765964 2.867461272245 -1690.56737331164 -2.636795652004 -1689.06107881648 1.506294495168 -1691.04318017065 -1.982101354177 -1691.07908890846 -0.035908737804 -1691.10548595648 -0.026397048023 -1691.11002278510 -0.004536828616 -1691.11050954813 -0.000486763035 -1691.11055036709 -0.000040818961 -1691.11055631582 -0.000005948730 -1691.11041805501 0.000138260810 -1691.11043585280 -0.000017797786 -1691.11042980949 0.000006043306 -1691.11043671033 -0.000006900835 -1691.11043697431 -0.000000263984 -1691.11043697788 -0.000000003567 -1691.11043697838 -0.000000000497 -1691.11043697867 -0.000000000295 -1691.11043697866 0.000000000014 -1691.11043698 22 1.686941929220e+03 -9.651910570560e+03 3.427456523491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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. 2.53120979e+00 -1.34727022e+00 1.28463226e+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 50 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.079433372 -0.015207339 0.088528722 -0.123694428 0.122002796 0.035130179 -0.000584990 -0.092068282 -0.152034242 -0.037412662 0.025932093 -0.024107007 -0.003877786 0.001413066 -0.024436438 0.026795688 -0.013881290 0.016510223 0.004509205 0.001707085 0.001365232 0.041658877 0.022236668 -0.001285783 -0.018231526 0.013083142 0.004528242 -0.028954324 0.006691721 -0.014384123 -0.021838970 0.013378680 -0.013282592 0.007232487 -0.012925131 0.006033083 0.015878904 0.005802296 0.004416259 0.011207916 0.022137336 -0.001853272 0.031035216 0.013477901 0.009753589 0.022941903 -0.013262708 0.005442537 -0.021251184 -0.018585876 -0.004233243 0.016416038 -0.014008019 0.011685631 -0.046491266 0.010250857 -0.023783194 0.001106429 -0.042026433 0.012835885 -0.022459022 0.014014593 -0.014105754 -0.006865438 0.002471905 -0.010833580 0.002485613 0.001344068 0.017589963 0.028536738 -0.007501062 0.014968171 -0.013386205 0.011533271 0.004443517 0.000395831 -0.000079942 -0.014563696 0.006991845 -0.005603170 0.005229051 0.032815897 -0.019899913 0.020378814 -0.002264139 -0.031970356 0.032084936 0.005323765 0.001129452 0.001470991 -0.002349721 0.000740369 -0.007576318 -0.005873778 -0.002169137 -0.001232265 0.002011260 -0.004767600 0.002229238 -0.001364809 0.007406497 -0.002029973 0.008554848 0.006879910 0.001853660 0.005257323 0.002124392 0.001617208 -0.005641772 -0.002965446 -0.001645488 0.001478959 -0.001098437 -0.006077789 0.005644280 -0.002731483 0.001164486 0.001051060 -0.006000373 0.002200633 -0.004225738 0.002325964 -0.000700132 -0.001387696 0.001020619 0.006797664 0.004406530 0.000157837 0.001823832 -0.007687258 0.002457564 -0.003279127 0.000629783 0.002381725 0.004390785 -0.004733460 -0.003457256 0.001181054 0.004922783 -0.002709889 -0.000322461 0.004074694 -0.000675388 0.007755260 -0.000244454 0.003057868 -0.000901467 0.008023382 -0.003565143 -0.000740902 0.152034242 0.026323425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1691.21040526712 -1691.21042100692 -0.000015739802 -1691.21042081263 0.000000194289 -1691.21042102780 -0.000000215168 -1691.21042103378 -0.000000005979 -1691.21042103791 -0.000000004133 -1691.21042103881 -0.000000000899 -1691.21042103889 -0.000000000078 -1691.21042103878 0.000000000105 -1691.21042104 9 1.683892117692e+03 -9.522664060739e+03 3.364967441289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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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V V V V V V V V V V V V V V V V V V -88.282033 -18.765926 -18.764794 -18.750961 -14.060637 -14.056631 -14.036509 -14.000582 -10.023858 -9.980066 -9.978171 -9.974612 -9.957899 -9.957221 -9.954668 -9.950680 -9.938421 -9.937569 -9.932245 -9.927364 -9.927362 -9.927011 -9.924993 -9.923629 -9.923563 -9.922868 -9.918548 -9.918515 -9.917805 -9.916762 -7.874002 -5.894213 -5.891896 -5.890844 -0.965910 -0.965778 -0.902224 -0.880924 -0.878061 -0.872004 -0.849065 -0.791814 -0.786229 -0.770808 -0.737931 -0.709690 -0.707241 -0.701768 -0.700081 -0.680294 -0.674034 -0.664543 -0.617303 -0.599624 -0.592182 -0.585568 -0.574094 -0.562163 -0.553677 -0.540050 -0.517870 -0.511574 -0.501022 -0.491645 -0.476617 -0.468819 -0.455369 -0.447085 -0.430769 -0.428082 -0.425307 -0.424714 -0.423648 -0.419465 -0.418043 -0.409706 -0.403646 -0.399695 -0.397177 -0.393580 -0.390622 -0.387045 -0.380809 -0.379639 -0.369235 -0.365439 -0.364460 -0.361424 -0.356919 -0.337381 -0.333760 -0.329989 -0.326524 -0.325264 -0.317553 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0.72637 0.72008 0.87565 0.93290 0.93027 0.16010 0.21785 0.22830 0.49517 0.19439 0.51470 0.21605 0.51109 0.22809 0.51661 0.25729 0.50378 0.18049 0.51212 0.22134 0.51549 0.25298 0.51395 0.25041 0.51353 0.21416 0.51506 0.25003 0.50773 0.20404 0.51366 0.25676 0.49608 0.19256 0.49558 0.23098 0.50248 0.23502 0.50058 0.20317 0.50128 0.22149 0.50315 0.23555 0.50302 0.23553 0.51103 0.27393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 C H H H H H H H H H H H H H H H H H H H H 0.982109 -0.542411 -0.535991 -0.250008 -0.499898 -0.043593 -0.453895 -0.499119 0.223516 0.257127 0.234223 -0.056278 -0.096568 -0.336537 -0.601461 0.452668 -0.386475 0.508780 -0.388557 -0.312865 -0.260438 -0.447703 -0.319524 -0.232571 0.280664 -0.287584 -0.367120 0.222923 -0.763047 -0.780019 0.310443 0.269249 0.260811 0.226096 0.315726 0.266546 0.231538 0.235637 0.272310 0.234904 0.288230 0.229576 0.311362 0.273434 0.262502 0.296253 0.277230 0.261307 0.261451 0.215047 0.00000 2.58550700e+00 -2.25289462e+00 1.19892576e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5717 -5.7263 3.0474 9.2339 -206.5329 -195.7466 -173.4559 41.2426 -1.4133 11.7560 -14.6211 -3.8348 18.4559 41.2426 -1.4133 11.7560 847.2617 -288.5289 -29.4652 156.5921 -189.6419 135.6588 27.5573 -8.1255 3.6184 16.1080 -18641.5180 -7876.0773 -936.4246 3540.6249 -26.5321 1329.5103 -325.4131 35.7742 -317.3684 -4944.3169 -2836.4729 -1566.2681 -57.3653 231.3855 402.8825 0 -1691.210421 4.581E-9 4.555E-6 -10.8703954,-2.8510871,13.7214825,30.6628442,-1.050746,8.740267 C01[X(C22H20N4O3S1)] 2.585507 -2.2528946 1.1989258 @ 0.000006879 -0.000007382 0.000025879 0.000001921 0.000006022 0.000008858 -0.000006233 -0.000004861 -0.000006864 0.000002329 -0.000002709 0.000003123 -0.000002897 -0.000002683 -0.000002425 0.000001103 -0.000002865 -0.000002973 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AuxInfo=1/0/N:30,29,21,24,17,20,22,23,26,27,19,14,15,28,16,25,18,11,10,13,12,9,7,5,6,8,4,2,3,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1,28.1,29.1/rA:50SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s5;s9;s9;s6s10;s6s11;s10;s12;s5;s11;s7s15;s14s18;s13;s17;s16;s16;s20s21;s8;s22s25;s23s25;s4s7;s1;s28;s5;s14;s15;s17;s19;s20;s21;s22;s23;s24;s26;s27;s7;s8;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000040687 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H20N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.32539999999966 0 1 AuxInfo=1/0/N:30,29,21,24,17,20,22,23,26,27,19,14,15,28,16,25,18,11,10,13,12,9,7,5,6,8,4,2,3,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1,28.1,29.1/rA:50SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s5;s9;s9;s6s10;s6s11;s10;s12;s5;s11;s7s15;s14s18;s13;s17;s16;s16;s20s21;s8;s22s25;s23s25;s4s7;s1;s28;s5;s14;s15;s17;s19;s20;s21;s22;s23;s24;s26;s27;s7;s8;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3211.inp" -scrdir="/scratch/" chk=000040687-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 000040687 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 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 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 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 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 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| 0.000140 0.000042 0.102137 0.024310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.470225e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2782.5940559247 348 812 348 110 110 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 50 50 50 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 0 400.32539999999966 AuxInfo=1/0/N:30,29,21,24,17,20,22,23,26,27,19,14,15,28,16,25,18,11,10,13,12,9,7,5,6,8,4,2,3,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1,28.1,29.1/rA:50SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s5;s9;s9;s6s10;s6s11;s10;s12;s5;s11;s7s15;s14s18;s13;s17;s16;s16;s20s21;s8;s22s25;s23s25;s4s7;s1;s28;s5;s14;s15;s17;s19;s20;s21;s22;s23;s24;s26;s27;s7;s8;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626491 0.000000 1.625658 2.844006 0.000000 10.603936 11.317182 11.264117 0.000000 6.783953 8.277675 6.670120 7.210001 0.000000 10.419833 11.750247 10.659890 6.681965 4.310848 0.000000 11.142588 12.054500 11.752950 2.352777 6.634101 4.810514 0.000000 2.037777 2.944350 2.935187 8.628648 5.676856 9.175298 9.324916 0.000000 7.877370 9.311354 7.927324 6.710608 1.418640 2.893708 5.720133 6.691138 0.000000 8.412158 9.716885 8.648565 5.361944 2.494964 2.498834 4.292196 6.965837 1.429911 0.000000 8.758908 10.238728 8.738509 7.812069 2.451203 2.492155 6.490413 7.797397 1.434295 2.469768 0.000000 9.693315 10.958962 10.005713 5.407445 3.800610 1.372334 3.748454 8.268131 2.476209 1.461407 2.811580 0.000000 10.006637 11.429663 10.098177 7.739975 3.774420 1.370133 6.049118 8.967635 2.482316 2.819263 1.459619 2.346594 0.000000 8.051375 9.237509 8.368312 4.246042 2.997741 3.766284 3.763792 6.368800 2.535348 1.437986 3.818245 2.483169 4.249005 0.000000 10.437110 11.579340 10.881844 4.380825 4.986539 2.394422 2.418612 8.854637 3.782589 2.493665 4.243631 1.432075 3.644214 2.829549 0.000000 5.450103 6.906442 5.461854 7.145596 1.409840 5.338554 6.935327 4.268512 2.548240 3.238166 3.669535 4.633731 4.940620 3.254550 5.629306 0.000000 8.684259 10.232600 8.480353 9.173992 2.901815 3.769561 7.924231 8.027941 2.527872 3.812408 1.438383 4.245644 2.491640 5.058553 5.676892 4.035244 0.000000 10.111209 11.144258 10.624140 3.003496 5.231035 3.687224 1.421589 8.364636 4.299809 2.871127 5.117487 2.468127 4.812381 2.452244 1.398374 5.610683 6.543506 0.000000 8.938796 9.977366 9.396659 2.910672 4.386003 4.229018 2.508812 7.127439 3.800742 2.473119 4.939896 2.860463 5.055420 1.388953 2.458721 4.553431 6.275513 1.444599 0.000000 11.023299 12.473446 11.052159 9.052224 4.945201 2.405024 7.211823 10.150155 3.793131 4.258353 2.495871 3.655605 1.439373 5.686341 4.798688 6.138943 2.842846 6.075385 6.450250 0.000000 9.822962 11.368482 9.587751 10.254842 4.293491 4.222702 8.794879 9.305234 3.792964 4.932487 2.464054 5.046865 2.854606 6.272001 6.434471 5.412360 1.393773 7.474077 7.398997 2.451852 0.000000 4.750418 6.254385 4.442538 7.985155 2.438806 6.663713 8.068090 3.725707 3.796367 4.529611 4.822940 5.962348 6.181810 4.357659 6.926259 1.427771 4.921865 6.789601 5.595803 7.306628 6.258485 0.000000 5.095092 6.388935 5.529215 6.666685 2.485410 5.409752 6.503850 3.777558 3.068128 3.354953 4.183394 4.599507 5.229328 3.216862 5.398976 1.425297 4.733094 5.281697 4.287262 6.466462 6.041577 2.458034 0.000000 10.949559 12.453524 10.834408 10.200264 5.151446 3.685710 8.480130 10.303618 4.293390 5.114143 2.860122 4.808857 2.463115 6.538265 6.063474 6.334938 2.456179 7.272285 7.474793 1.391468 1.436236 7.342629 6.809339 0.000000 2.913877 4.176995 3.409197 7.926123 4.265164 7.843448 8.369426 1.414005 5.291932 5.643916 6.399202 6.977631 7.591666 5.162902 7.668201 2.856174 6.655510 7.292082 6.072517 8.778958 7.958191 2.454906 2.466866 8.941956 0.000000 3.492116 4.930857 3.291022 8.336376 3.729545 7.786447 8.708867 2.436981 4.998196 5.568458 6.064134 6.993845 7.385571 5.182922 7.828023 2.460500 6.164990 7.532082 6.262312 8.529545 7.477943 1.400821 2.837827 8.573644 1.428365 0.000000 3.926161 5.083624 4.633689 7.106958 3.754839 6.746207 7.301704 2.502923 4.468089 4.668951 5.562701 5.881291 6.605481 4.281769 6.526461 2.449828 6.003315 6.222969 5.144427 7.815805 7.284265 2.819039 1.403461 8.111400 1.428181 2.455034 0.000000 11.347543 12.122176 12.019421 1.265050 7.453365 6.154665 1.401104 9.432093 6.724863 5.306519 7.649618 5.008502 7.344405 4.464223 3.765004 7.566800 9.064989 2.549692 3.078905 8.558127 10.023019 8.561176 7.076175 9.795750 8.631458 9.040087 7.670020 0.000000 1.934881 2.884019 2.847665 10.957271 6.615843 9.839669 11.124718 3.218719 7.528595 8.177052 8.167650 9.306998 9.333758 8.104298 10.144696 5.425992 7.971251 10.039806 9.055346 10.194137 8.952461 5.093783 4.907985 10.034445 3.515655 4.198519 3.939670 11.516555 0.000000 12.733700 13.430618 13.469876 2.442559 8.932013 7.211231 2.462769 10.818782 8.127671 6.698698 8.950508 6.207434 8.487215 5.958801 4.843869 9.072230 10.382456 3.847304 4.582834 9.594132 11.254081 10.083791 8.533857 10.895397 10.077778 10.540098 9.090090 1.527069 12.876435 0.000000 7.077915 8.634694 6.730257 8.034854 1.022614 4.808289 7.451470 6.149094 2.074942 3.287886 2.666295 4.485113 4.065588 3.846974 5.733146 2.064356 2.693833 6.046821 5.223514 5.051332 4.018661 2.573183 3.345699 5.035754 4.767368 3.961159 4.494476 8.283211 6.944061 9.757158 0.000000 7.239693 8.435506 7.479247 4.658261 2.693586 4.672066 4.643814 5.518542 2.789251 2.192300 4.206490 3.477527 4.932096 1.093156 3.922296 2.621683 5.246210 3.437640 2.139089 6.356018 6.563409 3.494733 2.749022 7.041494 4.327331 4.244535 3.669136 5.126816 7.484903 6.651940 3.495174 0.000000 11.416454 12.545518 11.889338 4.926664 5.924427 2.562185 2.669727 9.871826 4.631907 3.467502 4.830387 2.157769 3.928943 3.924905 1.096014 6.634965 6.219961 2.187065 3.469220 4.829943 6.782138 7.958579 6.379071 6.184762 8.692951 8.878219 7.505126 4.068458 11.026997 4.846734 6.623345 5.017621 0.000000 7.857592 9.440291 7.532516 9.473090 2.586616 4.675889 8.459712 7.336642 2.782197 4.198784 2.199511 4.928011 3.488228 5.248422 6.346752 3.525675 1.096039 7.047670 6.567134 3.937734 2.153178 4.175074 4.383049 3.445510 5.996192 5.386111 5.533842 9.502760 7.203847 10.889406 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4.360699 0.000000 5.447553 6.972442 4.836400 8.553183 2.656728 6.944838 8.597245 4.599342 4.065204 4.927754 4.954345 6.338680 6.353883 4.848333 7.369674 2.187497 4.889887 7.294686 6.119808 7.392978 6.168212 1.096997 3.451879 7.318867 3.446831 2.164052 3.916030 9.118867 5.859413 10.645065 2.371099 3.999361 8.384970 4.072949 6.408953 8.403109 6.458137 0.000000 5.959575 7.171084 6.514105 6.260447 2.740435 4.637634 5.810274 4.665345 2.780548 2.824723 3.792037 3.846788 4.601754 2.886786 4.596084 2.187896 4.547115 4.599287 3.836312 5.847574 5.770137 3.452332 1.093386 6.339759 3.454757 3.931186 2.167373 6.502014 5.550352 7.905476 3.711011 2.806059 5.509755 4.440304 4.393482 6.586091 6.501103 4.360304 0.000000 11.859145 13.362601 11.715143 11.181911 6.219641 4.564771 9.373085 11.304848 5.388699 6.181999 3.955380 5.777865 3.457638 7.610782 6.959096 7.390863 3.440367 8.221549 8.506474 2.161329 2.193855 8.359537 7.858111 1.095407 9.958261 9.581108 9.135821 10.716518 10.860187 11.751580 6.049322 8.133006 6.962706 4.337612 9.572500 2.524763 2.516612 8.298908 7.378794 0.000000 3.333987 4.702225 2.739626 9.125885 4.614167 8.783121 9.643082 2.631730 5.948891 6.555776 6.976262 7.998878 8.336930 6.125868 8.830714 3.457412 6.967035 8.491686 7.176293 9.445180 8.244972 2.177060 3.931309 9.410188 2.174714 1.093680 3.440957 9.903394 4.405063 11.400037 4.676133 5.131962 9.891914 6.107264 7.180328 10.434170 8.481316 2.506865 5.024660 10.392691 0.000000 4.109047 4.993404 5.137449 7.058430 4.644350 7.088701 7.291034 2.757505 5.140662 5.160675 6.181130 6.208978 7.072369 4.737711 6.698417 3.441524 6.698984 6.344590 5.383012 8.266348 7.916957 3.916828 2.164064 8.639174 2.188405 3.451318 1.097861 7.593559 3.958755 8.927672 5.456687 4.279884 7.613432 6.323801 5.486250 9.012623 8.475868 5.013822 2.486696 9.640751 4.348332 0.000000 11.955014 12.881867 12.578240 3.224342 7.242952 4.788607 1.022630 10.189299 6.191134 4.797343 6.770462 3.959859 6.115379 4.523160 2.529672 7.652356 8.205225 2.071488 3.390430 7.133882 8.941951 8.851908 7.217500 8.465792 9.205063 9.549081 8.073995 2.064233 11.821667 2.523913 8.036461 5.484609 2.333276 8.846084 3.742980 6.955502 10.031491 9.365346 6.435394 9.280470 10.511006 8.030584 0.000000 2.464922 2.909880 3.727506 8.418918 6.202511 9.338496 9.171065 1.039874 7.060612 7.186304 8.175472 8.394303 9.240703 6.537769 8.859827 4.804010 8.509003 8.314024 7.145744 10.440290 9.770128 4.510801 4.025468 10.679599 2.065566 3.337487 2.635313 9.212517 3.376090 10.529796 6.793146 5.784550 9.839397 7.904657 6.968740 11.264476 10.182824 5.465405 4.737046 11.680532 3.653085 2.456716 10.018506 0.000000 2.483526 2.964366 3.755321 10.738194 7.030562 9.910200 10.923230 3.422259 7.799455 8.300753 8.463051 9.342669 9.519186 8.182547 10.070212 5.823749 8.396367 9.926406 9.010772 10.402828 9.371042 5.690168 5.050474 10.345977 3.830498 4.796226 3.987199 11.272040 1.098469 12.565410 7.488641 7.641466 10.912867 7.733896 9.162763 11.254823 9.537579 6.566448 5.540629 11.175171 5.125158 3.700684 11.595468 3.236801 0.000000 2.457834 3.156166 2.987422 12.045039 7.399755 10.671341 12.178401 4.133526 8.347526 9.096059 8.881814 10.218658 10.072447 9.094925 11.116731 6.279346 8.535738 11.067218 10.091687 10.839441 9.423349 5.848548 5.886631 10.559488 4.486821 4.980764 4.994793 12.597650 1.098889 13.962471 7.621900 8.468571 11.984047 7.713861 10.296708 11.777385 9.391804 6.492006 6.531293 11.322653 5.030034 5.052412 12.861002 4.348022 1.826155 0.000000 2.484355 3.773316 3.034733 10.459630 5.631456 8.870979 10.464154 3.272591 6.535835 7.274204 7.114946 8.400294 8.303419 7.320194 9.320154 4.524516 6.878224 9.308994 8.357130 9.140331 7.858841 4.289620 4.106796 8.955022 3.104583 3.625606 3.372077 10.955364 1.098604 12.346901 5.934568 6.740118 10.195822 6.108481 8.635676 10.076407 7.955564 5.045790 4.747099 9.785697 4.002043 3.584001 11.134737 3.584639 1.834577 1.824975 0.000000 12.700672 13.275630 13.547766 2.741199 9.453531 7.919173 3.201096 10.794781 8.712041 7.297972 9.585083 6.883793 9.175938 6.489542 5.553341 9.450543 11.002737 4.514516 5.121798 10.305358 11.908645 10.438677 8.773990 11.590668 10.173023 10.765158 9.181783 2.153472 12.855482 1.103406 10.330213 7.112007 5.590326 11.464741 4.718315 10.200381 12.972162 11.080812 8.148794 12.459538 11.616951 8.899416 3.314627 10.408143 12.463240 13.948454 12.406596 0.000000 13.337475 14.033279 14.005658 2.760028 9.461500 7.870696 3.182844 11.376367 8.712022 7.293898 9.564684 6.859485 9.128510 6.483090 5.526649 9.630089 10.991280 4.497465 5.109876 10.237003 11.876867 10.557725 9.201418 11.530665 10.649218 11.025084 9.757151 2.154366 13.599329 1.103746 10.229630 7.104843 5.550182 11.481345 4.702329 10.111694 12.948337 11.045735 8.653741 12.387228 11.827046 9.663909 3.286470 11.133700 13.333835 14.686864 13.070625 1.775562 0.000000 13.334563 14.084159 14.069030 3.366529 9.206643 6.960590 2.573178 11.474299 8.262012 6.841387 8.927612 6.123484 8.293832 6.316681 4.699753 9.466211 10.364493 3.984064 5.001500 9.282742 11.121344 10.571065 8.932735 10.628364 10.662094 11.114333 9.589319 2.220729 13.339025 1.103824 10.020166 7.133575 4.455296 10.967613 4.926575 9.036520 12.210414 11.120522 8.206918 11.416323 12.022001 9.419641 2.179618 11.189198 13.018148 14.411563 12.761943 1.795029 1.794489 0.000000 C22H20N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.32539999999966 AuxInfo=1/0/N:30,29,21,24,17,20,22,23,26,27,19,14,15,28,16,25,18,11,10,13,12,9,7,5,6,8,4,2,3,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,27.1,28.1,29.1/rA:50SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s5;s9;s9;s6s10;s6s11;s10;s12;s5;s11;s7s15;s14s18;s13;s17;s16;s16;s20s21;s8;s22s25;s23s25;s4s7;s1;s28;s5;s14;s15;s17;s19;s20;s21;s22;s23;s24;s26;s27;s7;s8;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591767 0.0717950 0.0522181 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= 128960 LenC2= 19124 LenP2D= 57399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.19D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 322 322 325 325 325 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1690.37450895545 -1690.51497012863 -0.140461173185 -1688.45780073311 2.057169395524 -1690.67448851044 -2.216687777332 -1690.30292543539 0.371563075047 -1691.13458169039 -0.831656254999 -1691.17462714827 -0.040045457879 -1691.20316043644 -0.028533288166 -1691.20778364801 -0.004623211572 -1691.20939039328 -0.001606745267 -1691.20991300804 -0.000522614767 -1691.21005953779 -0.000146529744 -1691.21018863459 -0.000129096800 -1691.21023598221 -0.000047347627 -1691.21039605231 -0.000160070093 -1691.21041581415 -0.000019761846 -1691.21039936304 0.000016451110 -1691.21041997445 -0.000020611405 -1691.21042084086 -0.000000866417 -1691.21042088163 -0.000000040769 -1691.21042088398 -0.000000002342 -1691.21042088421 -0.000000000237 -1691.21042088443 -0.000000000221 -1691.21042088441 0.000000000022 -1691.21042088 24 1.683892143031e+03 -9.522664530989e+03 3.364967911149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523244 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 3.14D+03 4.91D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 9.38D+02 7.59D+00. 150 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 4.51D+00 2.75D-01. 150 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 4.17D-03 6.47D-03. 130 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.38D-06 1.66D-04. 19 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 1.91D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 3.29D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 752 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 415.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 572.017 25.576 473.477 -11.267 -2.356 199.745 1207.897 135.6401041 .377 -52.904 12.952 444.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9862.600S 2017-05-10T00:05:16.000+02:00 -88.28204 -18.76592 -18.76479 -18.75097 -14.06063 -14.05664 -14.03651 -14.00057 -10.02386 -9.98006 -9.97816 -9.97460 -9.95790 -9.95721 -9.95466 -9.95068 -9.93841 -9.93757 -9.93226 -9.92736 -9.92736 -9.92702 -9.92499 -9.92363 -9.92356 -9.92285 -9.91854 -9.91850 -9.91780 -9.91676 -7.87400 -5.89421 -5.89190 -5.89084 -0.96591 -0.96578 -0.90222 -0.88092 -0.87806 -0.87200 -0.84907 -0.79181 -0.78623 -0.77081 -0.73793 -0.70969 -0.70724 -0.70176 -0.70008 -0.68029 -0.67403 -0.66454 -0.61730 -0.59962 -0.59218 -0.58557 -0.57409 -0.56216 -0.55367 -0.54005 -0.51787 -0.51157 -0.50103 -0.49164 -0.47662 -0.46882 -0.45537 -0.44708 -0.43077 -0.42808 -0.42531 -0.42471 -0.42365 -0.41946 -0.41804 -0.40970 -0.40364 -0.39969 -0.39717 -0.39358 -0.39062 -0.38704 -0.38081 -0.37964 -0.36923 -0.36544 -0.36446 -0.36142 -0.35692 -0.33738 -0.33375 -0.32999 -0.32652 -0.32526 -0.31755 -0.30254 -0.29458 -0.26776 -0.25789 -0.25127 -0.24598 -0.24302 -0.24112 -0.23879 -0.23622 -0.22393 -0.21834 -0.21478 -0.19998 -0.18522 -0.12328 -0.11211 -0.06798 -0.06077 -0.04950 -0.04651 -0.03554 -0.02646 -0.01730 -0.01693 0.01088 0.02335 0.03307 0.03700 0.05613 0.07567 0.08171 0.08344 0.08488 0.09361 0.09562 0.10252 0.11649 0.11745 0.12396 0.12638 0.12734 0.13254 0.13485 0.14155 0.14309 0.14471 0.14660 0.15131 0.15490 0.15622 0.15736 0.16647 0.16757 0.17619 0.19025 0.19506 0.19832 0.20656 0.20833 0.21361 0.21929 0.22589 0.22662 0.23426 0.23500 0.23588 0.23902 0.24154 0.24645 0.25019 0.26023 0.26408 0.26682 0.26848 0.27781 0.28167 0.29041 0.29609 0.29936 0.30348 0.30730 0.31211 0.31422 0.31957 0.32389 0.32965 0.32988 0.33610 0.34037 0.34401 0.34895 0.35418 0.35830 0.36163 0.36276 0.36797 0.37094 0.37449 0.37788 0.38231 0.38492 0.38691 0.38995 0.39602 0.40118 0.40400 0.41144 0.41596 0.41633 0.41900 0.42774 0.43032 0.43725 0.44085 0.44869 0.45179 0.46381 0.47096 0.47317 0.48513 0.49246 0.49866 0.50663 0.51033 0.51746 0.52241 0.53492 0.54057 0.55505 0.56149 0.56835 0.58046 0.58185 0.59029 0.59878 0.60273 0.60781 0.61198 0.61887 0.62464 0.62821 0.63302 0.63815 0.63960 0.65129 0.66387 0.66813 0.66947 0.68554 0.69963 0.70483 0.71505 0.72573 0.73081 0.73299 0.74777 0.75728 0.76596 0.76960 0.77434 0.80112 0.80671 0.81641 0.83045 0.83377 0.84762 0.86081 0.87735 0.88656 0.90302 0.91148 0.91241 0.93365 0.93963 0.94029 0.94580 0.95249 0.95852 0.96335 0.96899 0.97586 0.99167 1.00756 1.00871 1.02117 1.03378 1.04248 1.04331 1.05498 1.07804 1.08674 1.08838 1.11281 1.12223 1.12910 1.13960 1.15051 1.16505 1.18639 1.20042 1.20561 1.21793 1.23207 1.24005 1.30073 1.32862 1.33180 1.36850 1.37053 1.41568 1.43833 1.46040 1.46539 1.48775 1.50569 1.53424 1.56170 1.68007 5.07018 5.07886 5.09745 7.27613 22.25276 22.31426 22.39612 22.43807 22.49985 22.50467 22.53167 22.55377 22.55690 22.56786 22.59231 22.59729 22.60839 22.62208 22.66856 22.67606 22.69997 22.73018 22.74706 22.75573 22.77113 22.79026 31.47648 31.49464 31.53659 31.57441 41.40693 41.43235 41.53123 191.49472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 C H H H H H H H H H H H H H H H H H H H H 0.982129 -0.542419 -0.535991 -0.249948 -0.499836 -0.043684 -0.454027 -0.499104 0.223249 0.257186 0.234430 -0.056125 -0.096458 -0.336473 -0.601679 0.452814 -0.386688 0.508932 -0.388382 -0.313032 -0.260505 -0.447727 -0.319523 -0.232542 0.280665 -0.287758 -0.367045 0.222838 -0.763094 -0.779992 0.310439 0.269214 0.260814 0.226176 0.315684 0.266592 0.231569 0.235597 0.272371 0.234883 0.288261 0.229593 0.311366 0.273437 0.262510 0.296266 0.277247 0.261301 0.261432 0.215035 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 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 C 0.982129 -0.542419 -0.535991 -0.249948 -0.189397 -0.043684 -0.142660 -0.225667 0.223249 0.257186 0.234430 -0.056125 -0.096458 -0.067258 -0.340864 0.452814 -0.160513 0.508932 -0.072698 -0.046440 -0.028936 -0.212130 -0.047152 0.002341 0.280665 0.000503 -0.137452 0.222838 0.072929 -0.042223 0.00000 2.96729116e+00 1.55912793e+00 -1.40050792e+00 5.72017101e+02 2.55762273e+01 4.73476518e+02 -1.12670176e+01 -2.35615047e+00 1.99745212e+02 -3.6243 0.0005 0.0007 0.0009 1.2712 3.1813 14.6091 16.5926 22.1721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5067 16.5754 22.1355 37.4025 39.2668 47.1749 50.0356 57.3469 77.0696 97.6661 104.4325 114.8027 123.3155 131.6869 149.5868 151.4740 179.5421 189.0261 211.3386 223.0879 241.2120 245.9871 279.0278 288.9765 307.8717 321.8809 343.1900 358.0601 366.5033 395.2047 400.4450 414.9994 421.0247 428.2578 453.7752 474.9663 494.4250 503.4524 527.2267 530.9364 540.4138 549.9898 572.7456 588.8947 591.8753 624.0226 629.3481 634.2451 647.2013 678.1304 686.7258 708.3124 726.0620 741.9232 763.2841 777.0448 788.4112 795.2590 806.6386 813.0120 828.3276 830.6228 846.4218 848.8739 862.9341 875.0604 890.3370 891.4285 901.8982 925.0680 947.3491 950.1872 963.5350 963.8884 975.9631 995.0949 995.6379 998.3360 1003.8316 1005.3556 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