Gaussian 09 GINC-KIMIK2077 CBGUSER 000086924 EM64L-G09RevD.01 16-Jun-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 316.2255999999998 0 1 AuxInfo=1/0/N:13,12,9,8,7,6,24,25,19,20,21,22,17,18,11,10,23,16,15,14,5,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:51OOO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s6;s7;s1s6;s2s7;s8;s9;s1;s2;s4;s14;s14;s16s17;s16s18;s15;s15;s5;s21s23;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6129.inp" -scrdir="/scratch/" chk=000086924.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 000086924 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 10 14 11 15 4 5 16 23 8 10 26 27 9 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 40 41 42 43 17 18 21 22 19 20 19 44 20 45 46 47 24 48 25 49 24 25 50 51 1.4269 1.361 1.421 1.3707 1.2792 1.2811 1.4562 1.3983 1.526 1.522 1.0974 1.0971 1.5262 1.5221 1.0974 1.0972 1.5203 1.0961 1.0963 1.5203 1.0963 1.0962 1.0978 1.0961 1.0961 1.0978 1.0947 1.0945 1.0946 1.0947 1.0945 1.0946 1.3949 1.3948 1.3949 1.395 1.3949 1.395 1.3947 1.0859 1.3948 1.0866 1.0868 1.0866 1.3948 1.0859 1.3948 1.0865 1.3949 1.3949 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 11 3 3 5 4 8 8 8 10 10 26 9 9 9 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 1 1 1 6 6 34 2 2 2 7 7 36 8 8 8 38 38 39 9 9 9 41 41 42 1 1 17 2 2 21 4 4 19 14 14 19 14 14 20 16 16 17 16 16 18 15 15 24 15 15 25 5 5 24 21 21 23 22 22 23 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 15 5 16 16 23 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 18 18 21 22 22 19 20 20 19 44 44 20 45 45 17 46 46 18 47 47 24 48 48 25 49 49 24 25 25 23 50 50 23 51 51 117.0743 116.8242 125.4456 118.679 115.8723 118.2339 111.675 110.216 110.2954 109.2311 109.4226 105.8263 111.6626 110.2072 110.2871 109.246 109.4342 105.8306 111.5007 109.9286 109.8434 109.0022 109.2443 107.2187 111.4911 109.9327 109.847 109.0025 109.2456 107.2192 108.8536 111.4843 109.0204 107.8793 110.1193 109.4718 108.8442 109.1321 111.62 110.055 107.7865 109.3869 111.0083 110.2614 110.9863 108.0841 108.3121 108.0828 111.0086 110.2587 110.9931 108.0725 108.316 108.0858 119.9875 120.0054 120.0071 120.0151 119.9826 120.0022 120.0067 119.997 119.9963 119.991 122.3286 117.654 120.0016 120.3156 119.6827 120.0093 121.4878 118.4945 119.9947 121.174 118.8299 120.0017 122.3271 117.6495 119.9923 120.3164 119.6913 119.9941 120.0055 120.0003 119.998 119.5075 120.4936 120.0055 119.4696 120.5249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 15 15 15 11 11 3 16 3 3 5 5 4 4 10 10 10 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 18 18 1 1 17 17 2 2 22 22 2 2 21 21 4 4 20 20 4 4 19 19 14 14 44 44 14 14 45 45 15 15 48 48 15 15 49 49 5 5 25 25 5 5 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 14 14 11 11 11 15 15 5 5 16 16 16 16 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 34 35 17 18 7 36 37 21 22 23 23 19 20 19 20 24 25 12 30 31 12 30 31 12 30 31 1 34 35 1 34 35 1 34 35 13 32 33 13 32 33 13 32 33 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 20 45 20 45 24 48 24 48 25 49 25 49 17 46 17 46 18 47 18 47 16 46 16 46 16 47 16 47 23 50 23 50 23 51 23 51 21 50 21 50 22 51 22 51 150.8203 31.9358 -89.0352 30.002 -150.0682 150.8157 -89.057 31.9694 30.0032 -150.0079 -0.4187 -179.7654 150.6033 -29.4578 -30.0033 149.9356 89.9953 -90.0425 178.2295 57.2275 -60.5209 56.6242 -64.3778 177.8738 -59.8661 179.1319 61.3834 -179.3459 -58.2277 61.1916 -57.1731 63.9451 -176.6356 58.2482 179.3664 -61.2143 178.2321 57.2332 -60.5205 56.6223 -64.3766 177.8697 -59.8631 179.138 61.3843 -179.3479 61.0975 -58.1264 -57.1841 -176.7388 64.0374 58.2571 -61.2975 179.4786 -60.3473 179.9031 60.1692 61.1939 -58.5557 -178.2896 178.0551 58.3055 -61.4284 -60.373 179.8934 60.1532 61.1673 -58.5663 -178.3065 178.0301 58.2965 -61.4437 179.9319 1.8442 0.0021 -178.0856 -179.9322 0.1631 -0.0024 -179.9071 179.9918 1.7297 0.0029 -178.2592 -179.99 0.0272 -0.0011 -179.9839 179.9401 -1.1261 0.0011 178.935 -179.9404 -0.3814 -0.0015 179.5575 -0.0015 -178.967 178.1743 -0.7912 0.0021 -179.5671 179.9074 0.3382 -0.0047 -179.6522 178.3375 -1.31 0.0011 -179.9623 179.984 0.0206 179.9669 -0.3891 0.0047 179.6487 -179.9651 -0.0022 -0.0029 179.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 13508 LenP2D= 41374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00333 0.00398 0.00424 0.00467 0.00476 0.00498 0.00498 0.01286 0.01360 0.01785 0.01957 0.02074 0.02082 0.02144 0.02147 0.02154 0.02156 0.02157 0.02158 0.02158 0.02161 0.02166 0.02172 0.02196 0.02215 0.02235 0.02272 0.02459 0.02610 0.03591 0.03635 0.03642 0.03681 0.03896 0.04901 0.04905 0.04912 0.04920 0.05144 0.05477 0.05507 0.05566 0.05567 0.05619 0.05623 0.05766 0.06013 0.08243 0.08263 0.08324 0.08334 0.11035 0.11237 0.12034 0.12145 0.12171 0.12199 0.13492 0.13648 0.14454 0.15351 0.15978 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16015 0.16038 0.16072 0.16107 0.16207 0.21156 0.21626 0.21824 0.21903 0.21978 0.21990 0.22053 0.22136 0.22557 0.22928 0.23264 0.23721 0.24662 0.24880 0.24970 0.25562 0.26054 0.27901 0.29470 0.29692 0.29858 0.30021 0.30180 0.30339 0.30567 0.31265 0.33361 0.33927 0.33970 0.33981 0.33996 0.34007 0.34048 0.34089 0.34101 0.34111 0.34115 0.34170 0.34276 0.34279 0.34281 0.34282 0.34294 0.34305 0.35044 0.35162 0.35206 0.35209 0.35222 0.35270 0.35410 0.35454 0.35817 0.38878 0.41151 0.41807 0.42055 0.42692 0.42997 0.44127 0.45928 0.46397 0.46581 0.46620 0.46910 0.46997 0.47268 0.50376 0.52734 0.54617 0.62441 0.69861 0.84225 RFO step: Lambda=-5.38279379D-09. 1 2 3 0.00237657 0.00000221 0.00000000 0.00000104 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.79374 2.64044 2.79368 2.64045 2.51001 2.50383 2.77018 2.66421 2.92314 2.89034 2.09150 2.09144 2.92325 2.89046 2.09160 2.09162 2.91731 2.09599 2.09608 2.91732 2.09596 2.09600 2.09777 2.09767 2.09741 2.09738 2.09003 2.08829 2.09010 2.09012 2.08830 2.09011 2.68488 2.68189 2.68069 2.68641 2.66878 2.67548 2.66124 2.06614 2.65144 2.06704 2.06345 2.06431 2.66315 2.06737 2.64013 2.06715 2.70511 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0.00003 0.00002 0.00008 -0.00001 -0.00005 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00051 -0.00049 -0.00050 0.00036 0.00034 -0.00045 -0.00037 -0.00039 0.00049 0.00053 0.00023 0.00029 0.00029 0.00022 0.00024 0.00016 0.00020 0.00007 -0.00007 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00010 0.00014 0.00015 0.00008 0.00011 0.00013 0.00140 0.00134 0.00136 0.00127 0.00121 0.00122 0.00135 0.00129 0.00130 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00017 -0.00017 -0.00018 -0.00025 -0.00025 -0.00025 -0.00023 -0.00022 -0.00023 0.00009 0.00013 0.00011 0.00015 -0.00010 -0.00005 -0.00012 -0.00007 0.00008 0.00008 0.00004 0.00004 -0.00013 -0.00005 -0.00009 -0.00001 -0.00017 -0.00014 -0.00009 -0.00006 0.00015 0.00012 0.00008 0.00004 0.00000 -0.00004 -0.00004 -0.00007 0.00003 0.00007 -0.00002 0.00002 0.00008 0.00006 0.00008 0.00006 0.00002 0.00010 -0.00006 0.00002 -0.00028 -0.00026 -0.00015 -0.00013 0.00021 0.00014 0.00010 0.00003 2.79379 2.64044 2.79373 2.64047 2.51003 2.50383 2.77014 2.66426 2.92315 2.89035 2.09150 2.09144 2.92328 2.89045 2.09160 2.09161 2.91731 2.09599 2.09608 2.91731 2.09595 2.09599 2.09776 2.09766 2.09740 2.09738 2.09003 2.08829 2.09010 2.09012 2.08830 2.09011 2.68488 2.68191 2.68067 2.68642 2.66877 2.67549 2.66125 2.06613 2.65143 2.06704 2.06346 2.06432 2.66317 2.06736 2.64013 2.06715 2.70508 2.70966 2.05890 2.06818 2.06202 2.06236 2.21896 2.04535 2.01887 2.11794 1.95390 1.91863 1.91849 1.90195 1.90249 1.86617 1.95474 1.91825 1.91835 1.90218 1.90214 1.86593 1.96003 1.91162 1.91153 1.91022 1.90995 1.85767 1.95957 1.91161 1.91164 1.91052 1.91026 1.85744 1.87035 1.90911 1.90920 1.93834 1.93865 1.89784 1.86955 1.90928 1.90874 1.93902 1.93929 1.89759 1.93728 1.94359 1.93676 1.88222 1.87903 1.88237 1.93703 1.94378 1.93645 1.88244 1.87910 1.88247 2.17339 2.01572 2.09407 2.17757 2.01422 2.09140 2.11578 2.05944 2.10796 2.09029 2.11392 2.07898 2.09843 2.06944 2.11531 2.09016 2.07798 2.11505 2.08545 2.07369 2.12405 2.10321 2.10946 2.07052 2.08986 2.07187 2.12146 2.25433 1.96487 2.06397 2.09846 2.10268 2.08204 2.11947 2.10856 2.05516 -3.14105 1.03925 -1.03774 0.00353 -3.13786 -3.14048 -1.03715 1.03936 0.00300 -3.13902 0.00324 -3.13790 -3.13579 0.00483 0.00540 -3.13716 0.00457 -3.13917 -3.14054 1.01644 -1.01474 1.02617 -1.10004 -3.13121 -1.02347 3.13350 1.10233 -3.13734 -1.05313 1.06136 -1.01126 1.07294 -3.09575 1.01958 3.10378 -1.06491 -3.13844 1.01848 -1.01247 1.02768 -1.09859 -3.12954 -1.02135 3.13556 1.10461 -3.13876 1.06012 -1.05495 -1.01246 -3.09676 1.07135 1.01802 -1.06628 3.10182 -1.04852 3.13736 1.04021 1.07849 -1.01881 -3.11596 3.10796 1.01066 -1.08649 -1.04547 3.14017 1.04298 1.08142 -1.01613 -3.11331 3.11097 1.01342 -1.08376 -3.14066 0.00112 0.00072 -3.14069 3.14042 -0.00051 -0.00098 3.14127 3.14015 -0.00158 -0.00099 3.14046 -3.14121 0.00066 -0.00003 -3.14134 3.13985 -0.00140 -0.00075 3.14119 -3.14013 0.00099 0.00050 -3.14156 0.00013 3.14138 3.14155 -0.00040 0.00037 -3.14074 3.14129 0.00018 0.00146 -3.14069 -3.13999 0.00104 0.00057 -3.14077 -3.14132 0.00053 3.13842 -0.00262 -0.00092 3.14123 -3.13980 0.00154 -0.00010 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.011868 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.577416e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 10 14 11 15 4 5 16 23 8 10 26 27 9 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 40 41 42 43 17 18 21 22 19 20 19 44 20 45 46 47 24 48 25 49 24 25 50 51 1.4784 1.3973 1.4784 1.3973 1.3282 1.325 1.4659 1.4098 1.5469 1.5295 1.1068 1.1067 1.5469 1.5296 1.1068 1.1068 1.5438 1.1091 1.1092 1.5438 1.1091 1.1092 1.1101 1.11 1.1099 1.1099 1.106 1.1051 1.106 1.106 1.1051 1.106 1.4208 1.4192 1.4186 1.4216 1.4123 1.4158 1.4083 1.0934 1.4031 1.0938 1.0919 1.0924 1.4093 1.094 1.3971 1.0939 1.4315 1.4339 1.0895 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 11 3 3 5 4 8 8 8 10 10 26 9 9 9 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 1 1 1 6 6 34 2 2 2 7 7 36 8 8 8 38 38 39 9 9 9 41 41 42 1 1 17 2 2 21 4 4 19 14 14 19 14 14 20 16 16 17 16 16 18 15 15 24 15 15 25 5 5 24 21 21 23 22 22 23 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 15 5 16 16 23 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 18 18 21 22 22 19 20 20 19 44 44 20 45 45 17 46 46 18 47 47 24 48 48 25 49 49 24 25 25 23 50 50 23 51 51 118.1435 118.1705 127.1363 117.1913 115.6724 121.3498 111.9487 109.9298 109.9214 108.9756 109.004 106.9238 112.0043 109.9091 109.9123 108.9895 108.9767 106.9082 112.3022 109.5281 109.5221 109.4473 109.4321 106.4363 112.2735 109.5312 109.5276 109.4648 109.4491 106.4229 107.1646 109.3844 109.39 111.0589 111.0747 108.7371 107.113 109.3941 109.3657 111.0958 111.1165 108.7234 110.9979 111.3589 110.9682 107.8434 107.6606 107.8519 110.9842 111.3699 110.9493 107.856 107.6649 107.8579 124.5242 115.4938 119.9821 124.766 115.4058 119.8282 121.2245 117.9972 120.7783 119.7651 121.1173 119.1176 120.231 118.5705 121.1985 119.7563 119.0595 121.1842 119.4872 118.8143 121.6985 120.5057 120.8607 118.6336 119.7392 118.7105 121.5504 129.1653 112.5789 118.2558 120.2331 120.4769 119.29 121.4381 120.8116 117.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 15 15 15 11 11 3 16 3 3 5 5 4 4 10 10 10 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 18 18 1 1 17 17 2 2 22 22 2 2 21 21 4 4 20 20 4 4 19 19 14 14 44 44 14 14 45 45 15 15 48 48 15 15 49 49 5 5 25 25 5 5 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 10 10 14 14 11 11 11 15 15 5 5 16 16 16 16 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 34 35 17 18 7 36 37 21 22 23 23 19 20 19 20 24 25 12 30 31 12 30 31 12 30 31 1 34 35 1 34 35 1 34 35 13 32 33 13 32 33 13 32 33 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 20 45 20 45 24 48 24 48 25 49 25 49 17 46 17 46 18 47 18 47 16 46 16 46 16 47 16 47 23 50 23 50 23 51 23 51 21 50 21 50 22 51 22 -179.9396 59.5725 -59.4296 0.1817 -179.8055 -179.9105 -59.4033 59.5736 0.1437 -179.8832 0.1725 -179.805 -179.6844 0.2645 0.2955 -179.7556 0.2506 -179.8655 -179.9357 58.2412 -58.136 58.7975 -63.0257 -179.4029 -58.6386 179.5383 63.1611 -179.7575 -60.3401 60.8094 -57.9416 61.4758 -177.3747 58.4176 177.835 -61.0155 -179.8167 58.3551 -58.0109 58.876 -62.9523 -179.3183 -58.5234 179.6484 63.2824 -179.9178 60.6637 -60.5221 -58.082 -177.5005 61.3137 58.2512 -61.1673 177.6469 -60.0734 179.76 59.6025 61.7958 -58.3708 -178.5283 178.0757 57.9091 -62.2484 -59.8912 179.9281 59.7686 61.9749 -58.2058 -178.3653 178.2583 58.0776 -62.0819 -179.9515 0.0568 0.0351 -179.9565 179.9389 -0.0265 -0.0489 179.9857 179.9128 -0.0953 -0.0593 179.9326 -179.9709 0.041 0.0037 -179.9845 179.9097 -0.0724 -0.0378 179.9801 -179.925 0.0502 0.0241 -180.0006 0.0078 179.9896 179.9996 -0.0186 0.0193 -179.9552 179.9838 0.0093 0.0795 -179.9514 -179.9125 0.0566 0.0315 -179.9582 -179.9807 0.0296 179.8343 -0.1352 -0.044 179.9865 -179.9093 0.0807 -0.0115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:13,12,9,8,7,6,24,25,19,20,21,22,17,18,11,10,23,16,15,14,5,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:51OOO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s6;s7;s1s6;s2s7;s8;s9;s1;s2;s4;s14;s14;s16s17;s16s18;s15;s15;s5;s21s23;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7073640 0.0463859 0.0449105 -9.97581 -9.95576 -9.95306 -9.95207 -9.94061 -9.92806 -9.92230 -9.92170 -9.91519 -9.91485 -9.90027 -9.90007 -9.89875 -9.89715 -9.89599 -9.89568 -9.88999 -9.88592 -9.88446 -9.87748 -1.07457 -1.00242 -0.98055 -0.89117 -0.81263 -0.78477 -0.74915 -0.73526 -0.72602 -0.70160 -0.69328 -0.68209 -0.67267 -0.65444 -0.61796 -0.59241 -0.58479 -0.56978 -0.55745 -0.54345 -0.53292 -0.52367 -0.52237 -0.50113 -0.49137 -0.47444 -0.46219 -0.45405 -0.44859 -0.44044 -0.43083 -0.41595 -0.41401 -0.40850 -0.39888 -0.39759 -0.39592 -0.38695 -0.38312 -0.38011 -0.37366 -0.36587 -0.35933 -0.35598 -0.34862 -0.34241 -0.33609 -0.32875 -0.32229 -0.31951 -0.31233 -0.30317 -0.30178 -0.29877 -0.29439 -0.29073 -0.29010 -0.28032 -0.27297 -0.26737 -0.24644 -0.23889 -0.22643 -0.22201 -0.21586 -0.20508 -0.17854 -0.09214 -0.05041 -0.03179 -0.02294 -0.01686 0.05946 0.07286 0.07456 0.08128 0.08512 0.09031 0.09311 0.09788 0.10669 0.10987 0.12052 0.12941 0.13148 0.13497 0.13778 0.14196 0.14592 0.14965 0.15057 0.15208 0.15651 0.15837 0.16191 0.16753 0.17296 0.17388 0.17828 0.18076 0.18122 0.18829 0.19241 0.19319 0.19891 0.20121 0.20508 0.21144 0.21282 0.21677 0.22881 0.23190 0.24095 0.24210 0.24350 0.24881 0.25300 0.25763 0.26108 0.26912 0.27383 0.27854 0.28141 0.28645 0.29188 0.29324 0.29655 0.29987 0.30237 0.30609 0.31215 0.31879 0.32150 0.32328 0.32905 0.33535 0.33675 0.33890 0.34515 0.35077 0.35720 0.36147 0.36576 0.36674 0.37067 0.37651 0.37984 0.38333 0.39052 0.39149 0.39397 0.40036 0.41059 0.41494 0.41593 0.42132 0.42269 0.42874 0.43271 0.43540 0.45111 0.45861 0.46056 0.46815 0.47785 0.48141 0.48524 0.49140 0.49269 0.50027 0.50718 0.51578 0.52633 0.54612 0.55383 0.58136 0.59238 0.60864 0.61168 0.62603 0.63495 0.63805 0.64719 0.65481 0.66386 0.67282 0.68271 0.69470 0.71865 0.73320 0.75782 0.76291 0.77656 0.81834 0.83500 0.83977 0.84855 0.85452 0.85773 0.86697 0.87968 0.88762 0.89769 0.91313 0.91769 0.92899 0.93331 0.94927 0.96211 0.96414 0.96645 0.97410 0.98440 0.99341 1.00126 1.01653 1.02681 1.02925 1.03994 1.04835 1.05865 1.06047 1.08422 1.09052 1.10027 1.11490 1.11730 1.12848 1.13529 1.14727 1.15395 1.16686 1.17220 1.17917 1.18635 1.18867 1.20320 1.25226 1.26205 1.27245 1.28485 1.33770 1.35787 1.41595 1.42583 1.43472 1.45658 1.47936 1.50147 1.72852 1.80165 1.82140 22.26723 22.30816 22.48666 22.49845 22.52660 22.54829 22.56328 22.57132 22.57902 22.58750 22.62763 22.64227 22.65057 22.65326 22.66966 22.68020 22.70404 22.71628 22.78231 22.80735 31.39815 31.54969 41.55938 41.57024 41.58771 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.5362 3.9804 -0.0341 4.7198 -113.8638 -155.6950 -139.8232 -0.4404 -8.5779 -0.5729 22.5968 -19.2343 -3.3625 -0.4404 -8.5779 -0.5729 -51.8327 -22.8118 6.9795 -16.4277 105.9745 -17.7591 -1.2935 -21.0386 -0.1920 -23.1301 -27237.2713 -1652.4705 -627.7144 -132.8160 -487.2983 42.4961 11.8963 30.2919 4.7712 -5097.9951 -4850.4991 -362.8003 41.2897 36.1397 13.6876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:13,12,9,8,7,6,24,25,19,20,21,22,17,18,11,10,23,16,15,14,5,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:51OOO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s6;s7;s1s6;s2s7;s8;s9;s1;s2;s4;s14;s14;s16s17;s16s18;s15;s15;s5;s21s23;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1213619 0.0422783 0.0408272 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 13219 LenP2D= 40452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.95D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 256 257 257 257 257 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1110.75954310373 -1110.93927727184 -0.179734168113 -1110.79478376536 0.144493506479 -1110.48417296009 0.310610805266 -1110.48423842837 -0.000065468280 -1109.97468161162 0.509556816756 -1110.98152884180 -1.006847230185 -1111.09383306848 -0.112304226679 -1111.31038746874 -0.216554400261 -1111.31977378805 -0.009386319303 -1111.32880170298 -0.009027914937 -1111.32924124974 -0.000439546755 -1111.32925978593 -0.000018536196 -1111.32926409418 -0.000004308248 -1111.32926445827 -0.000000364092 -1111.32926447823 -0.000000019956 -1111.32926448281 -0.000000004582 -1111.32926448315 -0.000000000344 -1111.32926448326 -0.000000000103 -1111.32926448326 -0.000000000001 -1111.32926448 20 1.107502054449e+03 -6.470314238353e+03 2.311246209425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. -9.97827893e-01 1.56599048e+00 -1.34127367e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014995490 -0.020432731 -0.021653690 0.008689334 -0.017421485 0.027393624 0.008601953 -0.036993526 -0.017773475 -0.018231525 -0.002352268 -0.002490287 -0.011092075 0.043874892 0.018105651 0.001291940 -0.005724582 0.000830290 -0.001458368 -0.004700494 0.000090662 -0.000073234 -0.001886175 -0.000593375 -0.000231166 -0.001963612 0.001520563 -0.017470610 0.016230200 0.005422156 0.019768718 0.011581621 -0.008349946 -0.003986537 0.003932618 0.000321501 0.004601847 0.003328412 -0.001485266 0.003768848 0.002842307 0.006045895 -0.003255560 0.001241621 -0.006993202 0.001858466 0.002846060 0.002378227 0.014311862 0.006578734 0.011248049 -0.001238122 -0.009884616 -0.009569629 0.000984005 0.007764798 0.010547767 0.001261443 -0.010741004 -0.009071159 -0.009647074 0.006305512 -0.012723215 0.002472780 -0.005898007 0.012514644 0.002503954 -0.005715983 -0.002788328 0.001272161 0.004281500 -0.009013324 0.004070884 -0.004660228 0.010434740 0.002171675 0.000951942 -0.006244240 -0.004506965 -0.004624355 0.002229993 -0.002039962 0.002904335 0.005650404 0.003718235 -0.005762463 -0.000672728 0.006056038 0.005869245 -0.000139695 0.000100285 0.000372394 0.008109469 -0.005147461 0.006409567 -0.001690281 -0.000138268 -0.001897557 -0.007963192 0.007653519 0.003645154 0.000421566 -0.000654490 0.002618421 0.009345474 0.001128264 0.000041016 -0.010328286 -0.007068563 0.005009790 -0.001892477 -0.000052966 0.000260519 -0.007086081 -0.004681658 0.005895928 0.000775132 -0.005343674 -0.004778142 0.000347751 0.000094377 0.002149487 0.006829156 0.005723608 0.004798601 -0.002196680 0.004535984 -0.005517408 0.001200935 -0.004253584 0.002123316 0.002440790 -0.004569702 -0.001013454 -0.002522826 0.006480325 0.001060237 0.000209713 0.005393879 -0.002638287 -0.001333918 0.005000436 0.001153304 -0.002929423 0.004869610 -0.001350084 0.003090734 -0.004307655 0.001323808 -0.003556920 -0.003939722 -0.001438880 0.003556756 0.043874892 0.008599395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.37380782549 -1111.37381681557 -0.000008990081 -1111.37381681980 -0.000000004225 -1111.37381680695 0.000000012852 -1111.37381684004 -0.000000033098 -1111.37381684401 -0.000000003970 -1111.37381684402 -0.000000000008 -1111.37381684404 -0.000000000024 -1111.37381684 8 1.105850109318e+03 -6.383656654940e+03 2.269133974830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797824 -18.795197 -18.753547 -14.148959 -14.028354 -9.973568 -9.968564 -9.959204 -9.956170 -9.948349 -9.939269 -9.917457 -9.915707 -9.913891 -9.910386 -9.908977 -9.907903 -9.905455 -9.905246 -9.903754 -9.901779 -9.901735 -9.899600 -9.888824 -9.887256 -1.028662 -0.974268 -0.971079 -0.864967 -0.795570 -0.776710 -0.739082 -0.731331 -0.718736 -0.689294 -0.685439 -0.682473 -0.666627 -0.650918 -0.610676 -0.586214 -0.580168 -0.570014 -0.552579 -0.535659 -0.528987 -0.526399 -0.513295 -0.491904 -0.479141 -0.469022 -0.447438 -0.444541 -0.441900 -0.425489 -0.424850 -0.419049 -0.404741 -0.398153 -0.395912 -0.395807 -0.387995 -0.383630 -0.382238 -0.375999 -0.370145 -0.359720 -0.352297 -0.352104 -0.350543 -0.347708 -0.326512 -0.325682 -0.322405 -0.320868 -0.307568 -0.304194 -0.300099 -0.298011 -0.295833 -0.290787 -0.287214 -0.284454 -0.280481 -0.277935 -0.244899 -0.239435 -0.234095 -0.227166 -0.206051 -0.202290 -0.177997 -0.100581 -0.044924 -0.037560 -0.022647 0.003828 0.044741 0.047852 0.073501 0.078259 0.079431 0.081857 0.088273 0.099908 0.102194 0.111260 0.112752 0.123632 0.125217 0.128826 0.131967 0.136207 0.139926 0.142918 0.145373 0.146080 0.152306 0.159040 0.162864 0.163812 0.166638 0.169989 0.171521 0.173118 0.177094 0.178174 0.179662 0.179964 0.184048 0.187798 0.192479 0.200651 0.211564 0.213725 0.219960 0.230309 0.232526 0.233364 0.236676 0.239952 0.251501 0.253489 0.255913 0.256844 0.272869 0.276062 0.280674 0.284680 0.287202 0.289570 0.291968 0.296562 0.301658 0.305661 0.310851 0.311614 0.314748 0.317210 0.322858 0.330562 0.331647 0.335228 0.337118 0.347391 0.354617 0.356228 0.359313 0.365503 0.365622 0.371451 0.373075 0.383453 0.387004 0.393715 0.395887 0.398863 0.402141 0.405800 0.407886 0.413265 0.416024 0.420166 0.422649 0.428594 0.434990 0.439901 0.447479 0.461314 0.464336 0.467458 0.469033 0.472967 0.481868 0.489623 0.492830 0.509753 0.512762 0.515332 0.548830 0.575952 0.583592 0.598374 0.611404 0.613775 0.618606 0.629199 0.630765 0.646818 0.651102 0.657309 0.670103 0.688099 0.696700 0.717997 0.749661 0.752542 0.825847 0.826273 0.830720 0.834800 0.839297 0.853057 0.856958 0.890995 0.906262 0.911942 0.914073 0.918569 0.939434 0.942233 0.950070 0.958604 0.959609 0.965961 0.978627 0.987652 0.990897 0.994670 1.000744 1.014919 1.017151 1.042099 1.046166 1.056974 1.072425 1.075505 1.080017 1.089753 1.091660 1.112277 1.114864 1.126397 1.128263 1.132884 1.142166 1.158288 1.170020 1.175377 1.181973 1.206431 1.237218 1.241791 1.243893 1.284643 1.311975 1.336331 1.393237 1.416214 1.433755 1.451597 1.477388 1.496193 1.548032 1.732374 1.807694 1.816738 22.269354 22.282498 22.482481 22.484853 22.536925 22.548586 22.566524 22.569762 22.570643 22.573785 22.620590 22.624927 22.633365 22.635217 22.660246 22.662161 22.707747 22.713800 22.770155 22.775426 31.415151 31.580177 41.558168 41.563903 41.568114 29.115877 29.115880 29.117806 22.046439 22.044675 15.956814 15.956793 15.958744 15.958743 15.955048 15.955892 15.954257 15.954396 15.954538 15.954396 15.954589 15.954500 15.954259 15.954368 15.959164 15.957043 15.959163 15.957058 15.957706 15.957712 2.317724 2.530905 2.533227 2.398624 1.616404 1.594945 1.566365 1.434239 1.643091 1.621192 1.659637 1.603956 1.555362 1.657602 1.830327 1.562401 1.584884 1.562701 1.530222 1.607956 1.260677 1.270363 1.490552 1.290321 1.618290 1.838214 1.944763 0.949449 0.946574 1.421932 1.492127 1.786732 1.285041 1.040590 1.039458 1.292648 1.214615 1.261602 1.200759 1.202942 1.538802 1.451237 1.116648 1.291142 1.421588 1.160750 1.560852 1.096797 1.594947 1.093138 1.364720 1.325718 1.283494 1.310388 1.348358 1.083280 1.099737 1.988505 1.975152 1.575278 2.105472 1.449897 1.352651 1.405051 1.852610 2.381445 1.872123 2.122268 1.397156 1.392705 1.757280 1.971702 2.018107 2.016316 1.466863 1.127474 1.059713 1.112917 1.592749 1.295157 1.846791 1.884156 2.011659 1.313954 1.155364 1.415705 1.343197 1.398265 1.367326 1.307256 1.305561 1.624971 1.743087 1.279209 1.476712 1.342671 1.426971 1.450902 0.825860 0.825786 1.273310 1.715703 1.273785 1.585639 1.334385 1.238900 1.608743 1.380023 1.099116 1.784200 1.284511 1.645437 1.649109 1.785229 1.762295 1.853440 1.813196 1.076702 1.961099 1.069098 1.252559 1.231934 1.795917 1.670840 1.116308 1.472807 1.141510 1.246947 1.522252 1.648214 1.560074 1.390852 1.484895 1.355370 1.450128 1.337698 1.781232 1.354268 1.765982 1.801844 1.379253 1.548923 1.673239 1.821362 1.353172 1.973166 1.852947 1.482045 1.988382 1.328583 1.930370 1.486201 2.126931 1.964200 2.050763 1.382520 2.019687 2.115770 2.445379 2.246636 2.423576 2.268757 2.119722 1.385878 2.010601 2.539314 1.391100 2.399449 2.222161 2.535180 1.447016 1.418539 2.469842 2.406390 2.230001 2.181658 2.304967 2.010426 3.400179 2.471324 2.845232 2.698791 2.118860 2.125413 2.512417 2.008088 2.028149 2.120368 2.540265 1.980842 2.259608 2.434975 2.734353 2.686124 2.759430 2.676984 2.694559 2.805705 2.849294 2.746912 2.858976 2.798951 2.835047 2.815676 2.804806 2.888090 2.806842 2.862044 2.993698 3.005577 2.892170 2.927609 2.984211 2.858665 2.709205 2.420665 2.420504 3.001187 3.035842 3.007501 2.665106 2.584523 2.716332 2.659300 2.657970 2.599776 2.602630 2.605449 2.603750 2.907285 2.801199 2.700823 2.796272 2.723693 2.815411 2.700401 2.783387 2.606846 2.700798 2.662246 2.750417 2.759446 2.872143 3.008028 3.019779 3.527019 3.055902 3.035084 4.138720 5.244004 5.360261 5.340935 57.409569 57.411744 57.411197 57.411221 57.407357 57.408411 57.406585 57.406571 57.407364 57.407302 57.393573 57.391782 57.389006 57.388945 57.374246 57.374310 57.398724 57.397885 57.383444 57.382427 80.085583 80.049965 105.842658 105.841595 105.842171 1.105850109318D+03 PT13222.100S 2017-06-16T19:01:28.000+02:00 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13220 0.85947 0.93723 0.88788 1.05571 1.12056 1.30326 0.22189 0.28685 0.42947 1.13219 0.85949 0.93585 0.88945 1.02522 1.19091 1.26406 0.19698 0.36122 0.38975 1.13267 0.85892 0.97990 0.93619 1.28931 0.95690 1.07095 0.40245 0.25502 0.37072 1.15950 0.83055 0.88080 0.65003 1.02410 0.96288 0.99930 0.19140 0.10092 0.31625 1.15969 0.83027 0.87999 0.80445 0.97703 1.00516 0.94614 0.03803 0.18660 0.27357 1.17425 0.81417 0.72702 0.60234 0.87553 0.89714 0.91178 0.08567 0.12354 0.17358 1.17425 0.81417 0.72717 0.60038 0.87086 0.91018 0.90245 0.07043 0.15762 0.15795 1.17424 0.81430 0.72559 0.58810 0.88686 0.88287 0.91041 0.08758 0.11999 0.16028 1.17425 0.81430 0.72568 0.58703 0.87873 0.89999 0.90082 0.07205 0.14378 0.15386 1.17434 0.81413 0.74670 0.61164 0.91816 0.76559 0.93410 0.10092 0.07684 0.17137 1.17434 0.81413 0.74629 0.60635 0.88568 0.84977 0.88465 0.08092 0.12739 0.14121 1.17421 0.81435 0.72676 0.67199 0.88544 0.92566 0.91334 0.15049 0.22359 0.20467 1.17422 0.81434 0.72686 0.67106 0.88472 0.92456 0.91443 0.14926 0.22501 0.20791 1.17440 0.81396 0.78170 0.25601 0.78299 0.87763 0.90599 -0.01624 0.06952 -0.01112 1.17438 0.81401 0.77725 0.26024 0.77740 0.84725 0.94617 -0.03300 0.15559 -0.07898 1.17430 0.81401 0.76561 0.30537 0.78690 0.90329 0.92069 -0.06371 0.03158 -0.06388 1.17427 0.81408 0.74779 0.52572 0.92743 0.85666 0.87858 0.00248 0.23555 0.18129 1.17430 0.81409 0.74923 0.53848 0.92758 0.84781 0.87485 0.05884 0.19839 0.17580 1.17435 0.81398 0.75423 0.55315 0.93919 0.81517 0.87617 0.10002 0.16299 0.17139 1.17435 0.81405 0.75521 0.53451 0.92769 0.82700 0.87655 0.09485 0.18945 0.17387 1.17428 0.81411 0.74935 0.50738 0.93027 0.82188 0.90838 0.02837 0.25804 0.15275 1.17431 0.81410 0.74989 0.52658 0.92601 0.81308 0.90865 0.05443 0.23675 0.16040 1.17425 0.81398 0.76182 0.34951 0.83920 0.85633 0.93688 -0.07313 0.14948 -0.12998 1.17434 0.81401 0.75062 0.54611 0.92659 0.80180 0.90748 0.10088 0.22314 0.14271 1.17434 0.81405 0.75340 0.52427 0.92553 0.79474 0.91488 0.08226 0.22354 0.14040 0.51547 0.27430 0.51602 0.26755 0.51568 0.27625 0.51624 0.26987 0.51884 0.28382 0.51876 0.28145 0.51896 0.28509 0.51894 0.28221 0.51855 0.27206 0.52155 0.26860 0.52223 0.27425 0.51893 0.27830 0.51512 0.27009 0.51558 0.26351 0.51498 0.27052 0.51526 0.27060 0.51586 0.26552 0.51511 0.27080 0.51894 0.22038 0.51412 0.22387 0.51286 0.21246 0.51230 0.20487 0.52013 0.22672 0.51554 0.23114 0.51769 0.24215 0.51726 0.24169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234512 -0.245112 -0.253042 -0.115721 -0.100923 -0.385021 -0.385457 -0.350222 -0.350488 -0.313776 -0.310737 -0.690507 -0.692367 0.365148 0.359687 0.425849 -0.343860 -0.359385 -0.360626 -0.367540 -0.344811 -0.364193 0.321675 -0.387663 -0.347416 0.210229 0.216431 0.208073 0.213891 0.197340 0.199786 0.195951 0.198846 0.209395 0.209847 0.203519 0.202770 0.214791 0.220917 0.214500 0.214137 0.218622 0.214087 0.260681 0.262010 0.274677 0.282834 0.253144 0.253325 0.240163 0.241054 0.00000 -9.97357 -9.96856 -9.95920 -9.95617 -9.94835 -9.93927 -9.91746 -9.91571 -9.91389 -9.91039 -9.90898 -9.90790 -9.90546 -9.90525 -9.90375 -9.90178 -9.90173 -9.89960 -9.88882 -9.88726 -1.02866 -0.97427 -0.97108 -0.86497 -0.79557 -0.77671 -0.73908 -0.73133 -0.71874 -0.68929 -0.68544 -0.68247 -0.66663 -0.65092 -0.61068 -0.58621 -0.58017 -0.57001 -0.55258 -0.53566 -0.52899 -0.52640 -0.51329 -0.49190 -0.47914 -0.46902 -0.44744 -0.44454 -0.44190 -0.42549 -0.42485 -0.41905 -0.40474 -0.39815 -0.39591 -0.39581 -0.38799 -0.38363 -0.38224 -0.37600 -0.37014 -0.35972 -0.35230 -0.35210 -0.35054 -0.34771 -0.32651 -0.32568 -0.32240 -0.32087 -0.30757 -0.30419 -0.30010 -0.29801 -0.29583 -0.29079 -0.28721 -0.28445 -0.28048 -0.27793 -0.24490 -0.23943 -0.23410 -0.22717 -0.20605 -0.20229 -0.17800 -0.10058 -0.04492 -0.03756 -0.02265 0.00383 0.04474 0.04785 0.07350 0.07826 0.07943 0.08186 0.08827 0.09991 0.10219 0.11126 0.11275 0.12363 0.12522 0.12883 0.13197 0.13621 0.13993 0.14292 0.14537 0.14608 0.15231 0.15904 0.16286 0.16381 0.16664 0.16999 0.17152 0.17312 0.17709 0.17817 0.17966 0.17996 0.18405 0.18780 0.19248 0.20065 0.21156 0.21372 0.21996 0.23031 0.23253 0.23336 0.23668 0.23995 0.25150 0.25349 0.25591 0.25684 0.27287 0.27606 0.28067 0.28468 0.28720 0.28957 0.29197 0.29656 0.30166 0.30566 0.31085 0.31161 0.31475 0.31721 0.32286 0.33056 0.33165 0.33523 0.33712 0.34739 0.35462 0.35623 0.35931 0.36550 0.36562 0.37145 0.37307 0.38345 0.38700 0.39371 0.39589 0.39886 0.40214 0.40580 0.40789 0.41327 0.41602 0.42017 0.42265 0.42859 0.43499 0.43990 0.44748 0.46131 0.46434 0.46746 0.46903 0.47297 0.48187 0.48962 0.49283 0.50975 0.51276 0.51533 0.54883 0.57595 0.58359 0.59837 0.61140 0.61377 0.61861 0.62920 0.63077 0.64682 0.65110 0.65731 0.67010 0.68810 0.69670 0.71800 0.74966 0.75254 0.82585 0.82627 0.83072 0.83480 0.83930 0.85306 0.85696 0.89100 0.90626 0.91194 0.91407 0.91857 0.93943 0.94223 0.95007 0.95860 0.95961 0.96596 0.97863 0.98765 0.99090 0.99467 1.00074 1.01492 1.01715 1.04210 1.04617 1.05697 1.07243 1.07551 1.08002 1.08975 1.09166 1.11228 1.11486 1.12640 1.12826 1.13288 1.14217 1.15829 1.17002 1.17538 1.18197 1.20643 1.23722 1.24179 1.24389 1.28464 1.31198 1.33633 1.39324 1.41621 1.43376 1.45160 1.47739 1.49619 1.54803 1.73237 1.80769 1.81674 22.26935 22.28250 22.48248 22.48485 22.53692 22.54859 22.56652 22.56976 22.57064 22.57378 22.62059 22.62493 22.63337 22.63522 22.66025 22.66216 22.70775 22.71380 22.77016 22.77543 31.41515 31.58018 41.55817 41.56390 41.56811 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79782 -18.79520 -18.75355 -14.14896 -14.02835 -9.97357 -9.96856 -9.95920 -9.95617 -9.94835 -9.93927 -9.91746 -9.91571 -9.91389 -9.91039 -9.90898 -9.90790 -9.90546 -9.90525 -9.90375 -9.90178 -9.90173 -9.89960 -9.88882 -9.88726 -1.02866 -0.97427 -0.97108 -0.86497 -0.79557 -0.77671 -0.73908 -0.73133 -0.71874 -0.68929 -0.68544 -0.68247 -0.66663 -0.65092 -0.61068 -0.58621 -0.58017 -0.57001 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0.45177 0.35549 1.13272 0.85892 0.97985 0.95010 1.27876 1.09187 0.92563 0.40719 0.41752 0.26668 1.15952 0.83060 0.86929 0.71056 1.00189 1.02017 0.93446 0.17951 0.32085 0.06875 1.15984 0.83005 0.89018 0.82088 0.98040 0.91807 0.98162 0.09188 0.28881 0.12696 1.17428 0.81420 0.72508 0.62050 0.84587 0.93078 0.89081 0.04213 0.20496 0.13282 1.17428 0.81420 0.72511 0.61992 0.84750 0.93085 0.88884 0.03778 0.20584 0.13644 1.17430 0.81432 0.72379 0.60778 0.85808 0.91601 0.87774 0.05595 0.17438 0.14029 1.17430 0.81432 0.72380 0.60777 0.85231 0.91720 0.88233 0.05072 0.17625 0.14394 1.17443 0.81413 0.74638 0.62897 0.86242 0.94456 0.77244 0.07572 0.18511 0.09135 1.17443 0.81413 0.74635 0.62909 0.80539 0.95152 0.82275 0.05152 0.18877 0.11184 1.17426 0.81437 0.72508 0.68585 0.86484 0.91972 0.91655 0.13554 0.22809 0.22126 1.17426 0.81437 0.72510 0.68565 0.87419 0.91888 0.90787 0.15044 0.22728 0.20776 1.17448 0.81402 0.77984 0.30121 0.76687 0.81011 0.95015 -0.03530 0.17019 -0.08356 1.17447 0.81402 0.77967 0.30392 0.77512 0.80830 0.94284 -0.06153 0.17365 -0.06018 1.17436 0.81405 0.76550 0.33140 0.77918 0.86006 0.94466 -0.07139 0.18869 -0.16383 1.17431 0.81413 0.74534 0.53956 0.91758 0.81176 0.91147 -0.00872 0.27387 0.13174 1.17434 0.81411 0.74829 0.55913 0.92416 0.79521 0.91110 0.05202 0.23849 0.13794 1.17438 0.81401 0.75338 0.56218 0.92880 0.76113 0.92507 0.07155 0.21173 0.13973 1.17438 0.81407 0.75467 0.54896 0.92609 0.76021 0.92950 0.08761 0.22036 0.14720 1.17431 0.81412 0.74614 0.53675 0.93164 0.80723 0.90072 0.04086 0.27354 0.10107 1.17433 0.81411 0.74862 0.54854 0.91624 0.79671 0.92034 0.03666 0.24213 0.15996 1.17435 0.81410 0.76345 0.36770 0.83400 0.82910 0.92745 -0.00004 0.20499 -0.08510 1.17440 0.81397 0.75363 0.56904 0.90762 0.74934 0.94523 0.00430 0.22548 0.16557 1.17442 0.81403 0.75701 0.55000 0.93548 0.75679 0.90952 0.07868 0.22926 0.14297 0.51127 0.27635 0.51132 0.27640 0.51136 0.27710 0.51136 0.27726 0.51366 0.29197 0.51365 0.29219 0.51365 0.29163 0.51364 0.29187 0.51415 0.27939 0.51421 0.27948 0.51407 0.27878 0.51407 0.27867 0.51055 0.27637 0.51106 0.27016 0.51054 0.27651 0.51058 0.27675 0.51109 0.27027 0.51058 0.27680 0.51597 0.23211 0.51110 0.23360 0.50893 0.20889 0.50705 0.20225 0.51613 0.23490 0.51176 0.23578 0.50536 0.18704 0.51313 0.23787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255981 -0.256896 -0.309239 -0.095605 -0.088690 -0.381421 -0.380755 -0.342631 -0.342941 -0.295502 -0.295786 -0.685580 -0.685805 0.352011 0.349716 0.377314 -0.311034 -0.354782 -0.341950 -0.363040 -0.326396 -0.357634 0.169989 -0.308587 -0.348161 0.212383 0.212276 0.211534 0.211381 0.194373 0.194153 0.194730 0.194485 0.206455 0.206308 0.207148 0.207261 0.213081 0.218782 0.212955 0.212671 0.218640 0.212623 0.251924 0.255303 0.282176 0.290702 0.248978 0.252466 0.307598 0.249001 0.00000 -2.07414004e-01 2.23719959e-01 7.04901409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5272 0.5686 1.7917 1.9523 -91.3492 -152.5046 -148.2163 -5.3334 -15.2423 2.5703 39.3409 -21.8146 -17.5263 -5.3334 -15.2423 2.5703 28.8734 -200.8940 82.6693 -8.3211 -34.3182 30.9502 -10.2423 -64.3039 29.1531 -9.9226 -28625.5871 -482.1741 -1216.4819 -122.6874 -977.1479 111.0922 -117.5773 -177.5861 -86.7071 -5481.7723 -5624.7617 -292.4138 -23.0641 -82.8331 54.5016 0 -1111.3738168 6.508E-9 6.271E-6 29.2489645,-16.2186088,-13.0303557,-3.9652526,-11.332252,1.9109283 C01 [X(C20H26N2O3)] -0.207414 0.22372 0.7049014 @ 0.000015311 -0.000001828 -0.000014562 -0.000011470 0.000004570 0.000021037 -0.000000899 -0.000004248 -0.000010881 0.000011505 0.000011460 0.000014032 -0.000019795 -0.000002054 -0.000004153 -0.000000889 -0.000000882 0.000001203 -0.000006593 0.000000728 0.000007434 0.000000304 -0.000000879 0.000002089 0.000003433 0.000000403 -0.000005947 -0.000011688 0.000005381 0.000013972 0.000016015 -0.000002066 -0.000020304 -0.000001500 -0.000000945 0.000000883 -0.000000727 -0.000000783 -0.000002043 -0.000012005 0.000004026 0.000006491 -0.000000997 -0.000000158 -0.000005794 -0.000006896 0.000001818 0.000004080 -0.000002062 0.000001284 0.000000203 0.000004090 -0.000000357 -0.000003273 0.000007699 -0.000002847 -0.000008288 -0.000000826 0.000000495 0.000001071 0.000014085 -0.000003533 -0.000001698 0.000001000 0.000000206 0.000000323 0.000029434 0.000001748 0.000007527 -0.000022414 0.000004567 -0.000001598 -0.000018745 -0.000005606 -0.000005079 0.000000545 0.000000875 0.000001711 0.000001397 0.000000448 0.000000107 -0.000001035 -0.000002241 0.000000647 0.000003426 -0.000001789 -0.000002833 0.000000263 -0.000001498 0.000002040 -0.000000544 -0.000001531 -0.000000435 -0.000001580 0.000002091 0.000001705 0.000000031 0.000001001 -0.000002151 0.000000953 -0.000002058 -0.000000216 0.000001434 -0.000001236 0.000000796 -0.000001999 -0.000000466 0.000001187 -0.000001337 -0.000001062 -0.000000831 -0.000000130 0.000000160 0.000001775 -0.000000359 -0.000001414 0.000001151 0.000000201 -0.000000442 0.000000316 -0.000000184 -0.000000245 -0.000000733 0.000000347 0.000000007 -0.000000736 0.000000802 -0.000000032 -0.000000963 0.000002953 -0.000003228 0.000001011 0.000000900 0.000001054 -0.000000429 -0.000000771 -0.000000295 0.000003112 -0.000000466 0.000001751 -0.000002012 -0.000001681 0.000003104 -0.000002152 0.000000585 -0.000001424 -0.000000214 0.000006268 -0.000001093 0.000000438 0.000004612 -0.000000938 0.000000982 316.2255999999998 AuxInfo=1/0/N:13,12,9,8,7,6,24,25,19,20,21,22,17,18,11,10,23,16,15,14,5,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:51OOO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s6;s7;s1s6;s2s7;s8;s9;s1;s2;s4;s14;s14;s16s17;s16s18;s15;s15;s5;s21s23;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000086924 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:13,12,9,8,7,6,24,25,19,20,21,22,17,18,11,10,23,16,15,14,5,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:51OOO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s6;s7;s1s6;s2s7;s8;s9;s1;s2;s4;s14;s14;s16s17;s16s18;s15;s15;s5;s21s23;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13090.inp" -scrdir="/scratch/" chk=000086924-Freq.chk nprocshared=8 mem=31GB #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 000086924 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000311 0.000051 0.074347 0.024013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.191071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1897.2987481282 302 704 302 92 92 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 51 51 51 1.00e+00 60 F C20H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:13,12,9,8,7,6,24,25,19,20,21,22,17,18,11,10,23,16,15,14,5,4,3,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:51OOO1NN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s6;s7;s1s6;s2s7;s8;s9;s1;s2;s4;s14;s14;s16s17;s16s18;s15;s15;s5;s21s23;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1213619 0.0422783 0.0408272 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= 20503 NPrTT= 103888 LenC2= 13219 LenP2D= 40452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.95D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 256 256 257 257 257 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1110.83318661995 -1111.01508623122 -0.181899611266 -1111.10601879732 -0.090932566105 -1109.70607693266 1.399941864662 -1111.23230372461 -1.526226791946 -1111.33068242977 -0.098378705167 -1111.37091137200 -0.040228942224 -1111.37320740322 -0.002296031222 -1111.37376483574 -0.000557432525 -1111.37382340612 -0.000058570377 -1111.37379276965 0.000030636469 -1111.37376474687 0.000028022784 -1111.37379227284 -0.000027525970 -1111.37379424631 -0.000001973473 -1111.37379427847 -0.000000032155 -1111.37379430027 -0.000000021798 -1111.37379430096 -0.000000000694 -1111.37379430107 -0.000000000114 -1111.37379430113 -0.000000000055 -1111.37379430 19 1.105850134990e+03 -6.383656649936e+03 2.269133972516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897289. IVT= 296996 IEndB= 296996 NGot= 4160749568 MDV= 3113761192 LenX= 3113761192 LenY= 3113669547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060615537. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.92D+03 3.78D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 5.99D+02 4.17D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.79D+00 1.04D-01. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.13D-03 2.75D-03. 92 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.66D-07 3.53D-05. 10 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.20D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.23D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.069 -26.939 233.921 0.060 0.385 130.955 936.300 -136.013 570.526 -0.033 1.443 211.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3304.700S 2017-06-17T14:54:48.000+02:00 -18.79782 -18.79519 -18.75356 -14.14895 -14.02835 -9.97356 -9.96856 -9.95921 -9.95617 -9.94835 -9.93927 -9.91745 -9.91570 -9.91389 -9.91038 -9.90898 -9.90790 -9.90546 -9.90525 -9.90376 -9.90178 -9.90174 -9.89961 -9.88883 -9.88726 -1.02866 -0.97427 -0.97108 -0.86497 -0.79557 -0.77671 -0.73908 -0.73133 -0.71874 -0.68929 -0.68544 -0.68247 -0.66663 -0.65092 -0.61068 -0.58621 -0.58017 -0.57001 -0.55258 -0.53566 -0.52899 -0.52640 -0.51329 -0.49190 -0.47914 -0.46902 -0.44744 -0.44454 -0.44190 -0.42549 -0.42485 -0.41905 -0.40474 -0.39815 -0.39591 -0.39581 -0.38800 -0.38363 -0.38224 -0.37600 -0.37014 -0.35972 -0.35230 -0.35210 -0.35054 -0.34771 -0.32651 -0.32568 -0.32240 -0.32087 -0.30757 -0.30419 -0.30010 -0.29801 -0.29583 -0.29079 -0.28722 -0.28445 -0.28048 -0.27793 -0.24490 -0.23943 -0.23409 -0.22717 -0.20605 -0.20230 -0.17800 -0.10058 -0.04492 -0.03756 -0.02265 0.00383 0.04474 0.04785 0.07350 0.07826 0.07943 0.08185 0.08828 0.09991 0.10220 0.11126 0.11276 0.12364 0.12522 0.12883 0.13197 0.13621 0.13992 0.14292 0.14537 0.14608 0.15231 0.15904 0.16287 0.16381 0.16664 0.16999 0.17152 0.17312 0.17709 0.17818 0.17966 0.17996 0.18405 0.18780 0.19249 0.20065 0.21158 0.21372 0.21995 0.23031 0.23252 0.23337 0.23668 0.23995 0.25150 0.25350 0.25592 0.25683 0.27289 0.27604 0.28067 0.28468 0.28722 0.28957 0.29195 0.29656 0.30166 0.30566 0.31086 0.31162 0.31474 0.31721 0.32284 0.33058 0.33164 0.33520 0.33712 0.34740 0.35462 0.35624 0.35931 0.36550 0.36562 0.37145 0.37307 0.38345 0.38701 0.39372 0.39589 0.39887 0.40215 0.40579 0.40792 0.41328 0.41602 0.42016 0.42265 0.42859 0.43499 0.43991 0.44748 0.46133 0.46435 0.46746 0.46905 0.47297 0.48187 0.48963 0.49284 0.50977 0.51277 0.51533 0.54882 0.57595 0.58359 0.59834 0.61140 0.61377 0.61859 0.62921 0.63076 0.64682 0.65109 0.65727 0.67013 0.68809 0.69670 0.71803 0.74966 0.75254 0.82585 0.82627 0.83071 0.83480 0.83931 0.85307 0.85696 0.89099 0.90627 0.91194 0.91407 0.91856 0.93943 0.94223 0.95007 0.95859 0.95962 0.96596 0.97863 0.98765 0.99089 0.99468 1.00076 1.01492 1.01715 1.04209 1.04617 1.05698 1.07244 1.07550 1.08003 1.08975 1.09166 1.11228 1.11486 1.12640 1.12826 1.13291 1.14216 1.15829 1.17009 1.17539 1.18198 1.20644 1.23722 1.24179 1.24389 1.28465 1.31198 1.33636 1.39324 1.41621 1.43376 1.45159 1.47738 1.49619 1.54803 1.73237 1.80769 1.81675 22.26936 22.28250 22.48247 22.48485 22.53693 22.54859 22.56652 22.56976 22.57064 22.57379 22.62059 22.62493 22.63335 22.63522 22.66024 22.66216 22.70775 22.71380 22.77016 22.77542 31.41515 31.58018 41.55817 41.56391 41.56811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255974 -0.256947 -0.309221 -0.095634 -0.088695 -0.381429 -0.380746 -0.342650 -0.342933 -0.295513 -0.295758 -0.685534 -0.685807 0.352110 0.350008 0.377346 -0.310943 -0.354813 -0.342126 -0.362993 -0.326536 -0.357692 0.170043 -0.308714 -0.348175 0.212388 0.212279 0.211539 0.211378 0.194373 0.194153 0.194734 0.194490 0.206446 0.206302 0.207123 0.207238 0.213073 0.218770 0.212948 0.212671 0.218639 0.212624 0.251862 0.255301 0.282200 0.290728 0.248981 0.252483 0.307616 0.248988 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.255974 -0.256947 -0.309221 -0.095634 -0.088695 0.043238 0.042171 0.045876 0.046291 0.117235 0.118602 -0.040743 -0.041873 0.352110 0.350008 0.377346 -0.059081 -0.099513 -0.059926 -0.072265 -0.077555 -0.105208 0.170043 -0.001099 -0.099187 0.00000 -1.98343250e-01 -7.41979151e-01 1.47566113e-02 5.82069281e+02 -2.69391287e+01 2.33920696e+02 6.02685065e-02 3.84799102e-01 1.30955310e+02 -13.0594 -4.1254 -2.6476 -0.0018 0.0011 0.0018 10.9663 27.1645 28.2182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9719 26.9951 28.0654 30.7967 45.7757 53.1032 55.2305 64.3206 82.8176 91.4733 94.7751 111.5012 134.8871 136.6169 146.3872 150.6801 195.4729 201.2404 203.3619 219.2876 237.3923 257.2699 260.8817 307.2674 344.2053 360.8273 382.1845 397.2755 400.5738 419.1401 422.2280 464.1702 485.5354 499.1638 501.4367 535.6334 564.4641 623.9532 626.5450 634.7903 640.5006 727.8024 736.2561 741.3720 744.2044 757.2448 790.7739 806.8869 807.3734 822.3942 823.9604 827.5347 843.6773 849.9757 853.6702 903.8277 904.8668 938.6517 942.5714 962.5723 963.4841 964.9943 971.8676 973.2213 983.4079 992.8727 994.1577 1041.1272 1041.3502 1073.6127 1083.6950 1084.7041 1106.6979 1112.1045 1124.6542 1125.1624 1144.5066 1144.9573 1157.0495 1172.0109 1208.6923 1212.1764 1213.4198 1213.8687 1228.5145 1238.9517 1274.4498 1279.1856 1281.0423 1282.3849 1286.7478 1288.6040 1291.2155 1298.9331 1344.3332 1348.7968 1351.2669 1376.0786 1378.6585 1384.3321 1391.2473 1393.0692 1398.5055 1429.1985 1436.8162 1467.5236 1468.9746 1470.6596 1472.0510 1475.6605 1476.0037 1478.4379 1478.6038 1483.8981 1486.5599 1490.9229 1492.4462 1554.3430 1589.7089 1610.5015 1614.6539 2949.3040 2950.2438 2967.3843 2969.1894 2976.3674 2977.2821 2995.1439 2997.8473 3007.6487 3007.9251 3012.2841 3013.5170 3060.2679 3062.1401 3075.1825 3076.5285 3077.1776 3077.7166 3152.2336 3156.2135 3161.8681 3164.8843 3174.7584 3189.0705 3192.4863 3214.4886 4.2630 3.7291 3.9197 2.4311 4.6598 2.9055 2.7031 1.8522 4.0596 4.6680 4.1690 3.7464 4.2999 3.0393 1.9874 2.6243 4.4429 4.2626 7.3714 1.1714 1.1075 5.0387 4.6327 6.9334 4.8313 5.7698 4.0569 3.2493 6.9535 3.0747 3.0724 5.9869 4.6689 3.9237 2.9518 2.4439 6.5109 7.2626 7.0501 5.8125 7.1280 4.0877 3.8823 1.0760 1.0755 6.4974 6.4467 1.1945 1.2088 1.1968 1.2060 6.7954 1.6379 1.6086 9.9651 1.7987 1.8084 1.1559 1.1611 6.9710 6.8456 1.3502 1.3421 1.3317 1.3292 2.7005 2.8248 3.4337 3.4309 3.4065 2.1926 2.2064 1.2816 1.3393 2.5354 2.4347 1.4425 1.4504 1.2826 1.3177 3.5342 3.7737 1.3698 1.3653 3.6285 4.4545 1.3043 1.2993 1.1705 1.1754 1.0693 1.2955 1.0652 1.3694 2.4359 2.1280 1.4674 1.6875 1.5139 4.5132 1.2837 1.2244 4.5217 4.3173 4.5675 1.1617 1.1455 1.1554 1.1016 1.0422 1.4153 1.2399 1.0560 1.2289 1.4260 1.1364 1.2603 7.6362 7.9664 6.3119 6.6132 1.0551 1.0551 1.0589 1.0590 1.0362 1.0363 1.0592 1.0594 1.1054 1.1034 1.1037 1.1019 1.1044 1.1042 1.1015 1.1017 1.0995 1.0995 1.0878 1.0903 1.0890 1.0894 1.0975 1.0951 1.0955 1.0934 0.0001 0.0016 0.0018 0.0014 0.0058 0.0048 0.0049 0.0045 0.0164 0.0230 0.0221 0.0274 0.0461 0.0334 0.0251 0.0351 0.1000 0.1017 0.1796 0.0332 0.0368 0.1965 0.1858 0.3857 0.3372 0.4426 0.3491 0.3022 0.6574 0.3182 0.3227 0.7600 0.6485 0.5760 0.4373 0.4131 1.2223 1.6659 1.6306 1.3800 1.7229 1.2757 1.2399 0.3484 0.3510 2.1952 2.3751 0.4582 0.4643 0.4769 0.4824 2.7418 0.6869 0.6847 4.2787 0.8657 0.8724 0.6000 0.6078 3.8055 3.7441 0.7408 0.7469 0.7431 0.7574 1.5685 1.6449 2.1929 2.1921 2.3134 1.5171 1.5296 0.9248 0.9760 1.8894 1.8161 1.1133 1.1203 1.0117 1.0664 3.0421 3.2670 1.1883 1.1853 3.2265 4.0287 1.2482 1.2527 1.1317 1.1389 1.0431 1.2675 1.0464 1.3613 2.5937 2.2809 1.5787 1.8827 1.6953 5.0959 1.4640 1.4000 5.2106 5.1957 5.5556 1.4741 1.4564 1.4723 1.4064 1.3371 1.8167 1.5968 1.3603 1.5944 1.8566 1.4883 1.6540 10.8698 11.8618 9.6457 10.1582 5.4075 5.4108 5.4935 5.5008 5.4082 5.4123 5.5985 5.6096 5.8916 5.8821 5.9005 5.8957 6.0942 6.1003 6.1374 6.1438 6.1343 6.1360 6.3682 6.3991 6.4148 6.4293 6.5174 6.5618 6.5785 6.6567 0.5656 0.0386 0.6051 0.7412 0.1913 0.0047 0.0227 0.0005 0.1136 0.2578 0.5938 2.1418 0.0366 0.3627 4.6352 0.6826 0.3504 1.4758 5.6739 0.3831 0.1192 0.5159 0.0232 0.0024 0.8491 17.5666 3.3469 1.6409 0.3286 0.0259 0.2009 29.9213 4.4491 0.1385 1.5275 36.3031 47.0084 0.4034 1.2094 8.0042 14.1237 1.0590 0.6405 11.1142 11.1470 22.6942 0.2887 3.0701 4.2043 0.4357 1.7941 3.4855 45.2206 114.8648 19.4053 31.0660 24.9497 0.1411 0.2210 190.5164 50.1934 1.1965 5.7234 0.6999 0.5108 8.1530 11.5114 65.2154 2.4511 13.4820 14.4580 9.7498 29.0044 29.8486 14.7784 12.3216 1.7679 1.7986 358.6528 53.2754 343.8163 88.2772 0.2229 0.0086 3.8985 549.9166 7.5179 6.4844 0.3184 0.3441 0.0898 4.1819 0.0917 3.0650 8.5703 8.2190 2.7535 12.6429 68.4198 10.1597 5.5226 3.6291 35.3713 7.7527 16.8092 17.6624 33.0067 17.6861 14.9016 13.2434 6.6321 191.3127 27.6595 1.5727 124.0396 5.9755 25.4903 2.0690 20.3063 404.0124 145.6854 34.2748 29.9123 33.9403 34.1200 43.5344 39.5191 36.6343 36.4081 25.4050 28.8696 0.0282 3.0421 17.6471 12.8118 101.5390 106.9636 50.7748 48.8835 6.4131 22.5239 15.3825 6.1692 9.9256 1.2401 6.3675 4.5615 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 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