Gaussian 09 GINC-KIMIK2133 CBGUSER 000028753 EM64L-G09RevD.01 3-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 356.2463999999997 0 1 AuxInfo=1/0/N:25,26,27,28,20,21,16,7,8,9,10,15,19,18,11,17,13,14,22,23,24,12,5,6,1,2,3,4/E:(2,3)(8,9)(10,11)(13,14)(19,20)(26,27)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:56O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s11;s12;s13;s13;s15;s14;s14;s16;s17s20;s2s19;s3s18;s4s22s23;s17;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000028753.chk nprocshared=8 mem=31GB #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 000028753 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 16 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 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 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 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 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 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 R54 R55 R56 R57 R58 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 25 26 26 26 27 27 27 28 28 28 12 22 26 23 27 24 28 7 8 11 9 10 12 9 29 30 10 31 32 33 34 35 36 13 37 38 14 15 16 18 19 17 39 20 40 21 25 23 41 22 42 21 43 44 24 24 45 46 47 48 49 50 51 52 53 54 55 56 1.2302 1.3623 1.4262 1.3624 1.4262 1.3635 1.4257 1.4701 1.4702 1.4624 1.4672 1.4612 1.3968 1.5303 1.0947 1.0988 1.5278 1.0982 1.0965 1.097 1.0922 1.097 1.0949 1.5056 1.0984 1.0979 1.469 1.3876 1.3877 1.3924 1.3922 1.395 1.087 1.3949 1.0863 1.3949 1.4912 1.3949 1.0874 1.395 1.0874 1.3948 1.0861 1.0868 1.3949 1.3948 1.0954 1.0954 1.0945 1.0934 1.0946 1.0946 1.0945 1.0947 1.0934 1.0934 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 22 23 24 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 13 13 37 1 1 6 11 11 15 12 12 18 13 13 17 13 13 20 15 15 21 14 14 23 14 14 22 16 16 21 17 17 20 2 2 19 3 3 18 4 4 22 17 17 17 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 2 3 4 5 5 5 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 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 8 11 11 10 12 12 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 38 37 38 38 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108.2671 110.0826 108.6545 108.656 108.2413 110.6204 110.6221 108.6169 108.6136 110.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 D129 D130 D131 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 37 37 38 38 1 1 6 6 11 11 16 16 11 11 15 15 12 12 19 19 12 12 18 18 13 13 39 39 13 13 40 40 15 15 25 25 15 15 15 21 21 21 14 14 41 41 14 14 42 42 16 16 43 43 2 2 19 19 3 3 18 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 25 25 23 23 23 23 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 19 24 48 49 50 18 24 51 52 53 22 23 54 55 56 9 29 30 9 29 30 10 31 32 10 31 32 13 37 38 13 37 38 7 33 34 7 33 34 8 35 36 8 35 36 1 14 1 14 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 15 16 15 16 15 16 18 19 18 19 17 39 17 39 20 40 20 40 23 41 23 41 22 42 22 42 21 25 21 25 21 43 21 43 20 44 20 44 45 46 47 45 46 47 3 24 3 24 2 24 2 24 17 44 17 44 4 23 4 23 4 22 4 22 90.0149 -89.9942 179.6613 -61.4452 60.7181 -89.9543 89.9943 -60.7847 61.379 -179.7362 -89.9954 89.977 -179.9996 -61.108 61.1118 58.5827 177.9272 -62.4854 -178.7163 -59.3718 60.2157 -58.9411 62.6267 -178.6679 178.3582 -60.074 58.6313 59.9916 -63.3055 179.0028 -177.3777 59.3252 -58.3665 50.0025 -70.4899 172.442 -133.6255 105.882 -11.186 -50.7086 70.1814 -173.1393 132.6854 -106.4246 10.2547 179.9952 -0.3812 -3.7986 175.8249 -53.1885 65.2396 -176.9635 -176.086 -57.658 60.139 68.6189 -172.9531 -55.1561 54.3266 -64.5562 177.2674 -67.9044 173.2128 55.0364 175.0412 56.1584 -62.018 45.0124 -135.0047 168.3504 -11.6667 -75.6248 104.3582 -90.4381 89.6627 89.9032 -89.996 179.9876 0.761 0.0049 -179.2217 -179.9879 -0.0354 -0.0053 179.9472 -179.901 0.0613 -0.0024 179.96 179.9053 -0.0978 0.0067 -179.9964 -0.0012 179.9908 179.2378 -0.7701 0.0019 -179.9796 -179.9516 0.067 -0.0021 179.8887 -179.9941 -0.1033 154.0744 35.0145 -85.4836 -25.9336 -144.9935 94.5085 179.9495 0.0006 -0.013 -179.9619 179.9818 -0.0092 -0.0152 179.9938 0.0018 -179.8906 179.9832 0.0908 -0.011 -179.9834 179.9799 0.0075 0.0761 -179.9515 -179.9756 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 336 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 56 56 56 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= 127932 LenC2= 19991 LenP2D= 59804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.14D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00399 0.00516 0.00591 0.00690 0.00780 0.00874 0.00881 0.00996 0.01239 0.01330 0.01367 0.01397 0.01617 0.01657 0.01861 0.01937 0.02051 0.02150 0.02157 0.02158 0.02168 0.02175 0.02179 0.02193 0.02211 0.02221 0.02235 0.02279 0.02356 0.02604 0.02696 0.02955 0.03238 0.03613 0.04101 0.04568 0.04824 0.04881 0.04941 0.05487 0.05742 0.06155 0.06312 0.06611 0.07140 0.07283 0.07944 0.08580 0.08944 0.08978 0.09100 0.09133 0.09886 0.10002 0.10214 0.10236 0.10330 0.10774 0.10796 0.10834 0.12671 0.13342 0.13807 0.15062 0.15507 0.15696 0.15904 0.15959 0.15989 0.16000 0.16000 0.16000 0.16001 0.16010 0.16018 0.16022 0.16058 0.16104 0.16178 0.16247 0.16312 0.16516 0.18016 0.21194 0.21716 0.21991 0.22118 0.22936 0.23277 0.23474 0.23693 0.23849 0.24068 0.24482 0.24829 0.24978 0.25050 0.25094 0.25486 0.25879 0.28126 0.28398 0.29211 0.30342 0.32350 0.32789 0.33523 0.33708 0.33838 0.33860 0.33909 0.33932 0.34010 0.34035 0.34072 0.34156 0.34191 0.34211 0.34235 0.34271 0.34272 0.34289 0.34299 0.34325 0.34364 0.34418 0.34439 0.34443 0.34495 0.34743 0.35110 0.35150 0.35160 0.35193 0.35238 0.35283 0.35439 0.35905 0.36235 0.36373 0.37076 0.39571 0.41723 0.42040 0.42437 0.42900 0.43535 0.44547 0.45906 0.46463 0.46545 0.46922 0.47163 0.47518 0.48088 0.48732 0.49097 0.50592 0.51059 0.54022 0.87130 RFO step: Lambda=-5.40056449D-08. 1 2 3 0.00170406 0.00000119 0.00000000 0.00000073 0.00000032 0.00000032 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 R54 R55 R56 R57 R58 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 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2.67126 2.79898 2.65764 2.79720 2.67483 2.80900 2.80183 2.80484 2.80164 2.79540 2.79513 2.63463 2.91039 2.08713 2.11838 2.90939 2.11607 2.09033 2.09820 2.07719 2.09601 2.08156 2.88480 2.11628 2.09568 2.85333 2.67756 2.67507 2.67519 2.67398 2.67700 2.07298 2.67136 2.07354 2.68329 2.87236 2.67196 2.06807 2.65903 2.06592 2.66877 2.07129 2.07321 2.69404 2.69060 2.08700 2.08675 2.09320 2.07980 2.09124 2.08731 2.08243 2.09270 2.07981 2.08003 2.08859 2.08695 2.01018 2.04778 1.98144 1.93985 1.97020 1.96885 1.96906 2.21521 2.07650 1.92039 1.89639 1.94474 1.91116 1.90737 1.88320 1.92944 1.95168 1.89612 1.89813 1.90460 1.88285 1.92458 1.89632 1.92459 1.89154 1.93520 1.89056 1.91528 1.91209 1.88541 1.90836 1.94859 1.89369 1.97363 1.95572 1.86348 1.90427 1.90467 1.85753 2.11725 2.09026 2.07542 2.10098 2.10374 2.07773 2.14009 2.05196 2.08761 2.12162 2.06212 2.09938 2.09692 2.09085 2.09541 2.06759 2.10860 2.10689 2.10553 2.12212 2.05407 2.09631 2.10274 2.08391 2.09818 2.09285 2.09216 2.10427 2.08622 2.09269 2.06216 2.11215 2.10573 2.03641 2.15095 2.09193 2.11440 2.09085 2.07783 1.94625 1.94649 1.93857 1.88616 1.87164 1.87118 1.83750 1.92005 1.93761 1.91675 1.93005 1.92040 1.93642 1.92055 1.83104 1.92218 1.93545 1.91642 1.84032 1.91835 1.92592 1.92310 1.93045 1.92417 2.10455 -1.12172 3.11468 -1.10432 1.02559 -2.29291 0.94368 -1.03648 1.09521 -3.12755 -1.20257 1.92390 3.13135 -1.07945 1.04631 1.01071 3.10292 -1.10773 -3.04009 -0.94788 1.12466 -1.01627 1.10135 -3.10572 3.03380 -1.13177 0.94435 1.18744 -0.97358 -3.00084 -2.87863 1.24354 -0.78372 0.98025 -1.09048 3.12316 -2.39186 1.82060 -0.24895 -0.97542 1.11994 -3.10350 2.37651 -1.81132 0.24843 -2.81921 0.34679 0.07927 -3.03792 -0.97710 1.09655 -3.11378 -3.06032 -0.98667 1.08618 1.16351 -3.04602 -0.97317 0.97714 -1.12049 3.06703 -1.17189 3.01367 0.91801 3.06148 0.96384 -1.13182 0.73605 -2.44689 2.92505 -0.25788 -1.33513 1.76512 -2.31572 0.73526 0.80185 -2.43035 3.10029 -0.05368 -0.00057 3.12865 -3.09338 0.04644 0.00741 -3.13595 3.03124 -0.05092 -0.01796 -3.10012 -3.06086 0.05798 -0.00704 3.11180 -0.00795 3.11790 -3.13692 -0.01106 -0.00559 3.13688 3.13778 -0.00293 0.00980 -3.13350 -3.11607 0.02382 2.66565 0.55519 -1.53096 -0.49203 -2.60249 1.59454 -3.04653 0.00345 0.03789 3.08787 3.10386 0.04663 -0.01522 -3.07246 -0.00317 3.14013 3.13754 -0.00234 0.01122 -3.11536 3.06602 -0.06056 -0.04777 3.07902 -3.09147 0.03532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.008178 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225179e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 25 26 26 26 27 27 27 28 28 28 12 22 26 23 27 24 28 7 8 11 9 10 12 9 29 30 10 31 32 33 34 35 36 13 37 38 14 15 16 18 19 17 39 20 40 21 25 23 41 22 42 21 43 44 24 24 45 46 47 48 49 50 51 52 53 54 55 56 1.2751 1.4135 1.4811 1.4064 1.4802 1.4156 1.4865 1.4827 1.4843 1.4827 1.4793 1.4791 1.3942 1.5401 1.1045 1.121 1.5396 1.1198 1.1061 1.1103 1.0992 1.1092 1.1015 1.5266 1.1199 1.109 1.5099 1.4169 1.4156 1.4156 1.415 1.4166 1.097 1.4136 1.0973 1.4199 1.52 1.4139 1.0944 1.4071 1.0932 1.4122 1.0961 1.0971 1.4256 1.4237 1.1044 1.1043 1.1077 1.1006 1.1066 1.1046 1.102 1.1074 1.1006 1.1007 1.1052 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 22 23 24 7 7 8 9 9 10 5 5 5 9 9 29 5 5 5 10 10 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 13 13 37 1 1 6 11 11 15 12 12 18 13 13 17 13 13 20 15 15 21 14 14 23 14 14 22 16 16 21 17 17 20 2 2 19 3 3 18 4 4 22 17 17 17 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 2 3 4 5 5 5 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 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 8 11 11 10 12 12 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 13 37 38 37 38 38 6 14 14 15 16 16 18 19 19 17 39 39 20 40 40 21 25 25 23 41 41 22 42 42 21 43 43 20 44 44 19 24 24 18 24 24 22 23 23 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 115.1917 117.3157 113.5091 111.1406 112.8741 112.7914 112.8159 126.9297 118.9795 110.0297 108.654 111.4227 109.5036 109.2853 107.9008 110.5522 111.8204 108.6362 108.7568 109.1242 107.8809 110.2703 108.6462 110.2707 108.3779 110.8827 108.321 109.7389 109.554 108.0269 109.3407 111.644 108.5008 113.0793 112.0479 106.7668 109.1119 109.1309 106.4324 121.3138 119.7625 118.9091 120.375 120.5372 119.0462 122.6162 117.5676 119.6139 121.5596 118.1527 120.2839 120.1439 119.7978 120.0582 118.4641 120.8139 120.7158 120.6334 121.5902 117.6928 120.1123 120.4754 119.3995 120.2171 119.9111 119.8717 120.566 119.5322 119.9018 118.1501 121.027 120.6422 116.6871 123.2295 119.8606 121.1419 119.7955 119.057 111.5126 111.5255 111.0718 108.0681 107.2375 107.2113 105.2807 110.0142 111.0169 109.8196 110.5864 110.0275 110.9492 110.0426 104.9136 110.1302 110.8905 109.8011 105.4434 109.9143 110.3445 110.1856 110.6042 110.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 D128 D129 D130 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 37 37 38 38 1 1 6 6 11 11 16 16 11 11 15 15 12 12 19 19 12 12 18 18 13 13 39 39 13 13 40 40 15 15 25 25 15 15 15 21 21 21 14 14 41 41 14 14 42 42 16 16 43 43 2 2 19 19 3 3 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 25 25 23 23 23 23 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 19 24 48 49 50 18 24 51 52 53 22 23 54 55 56 9 29 30 9 29 30 10 31 32 10 31 32 13 37 38 13 37 38 7 33 34 7 33 34 8 35 36 8 35 36 1 14 1 14 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 15 16 15 16 15 16 18 19 18 19 17 39 17 39 20 40 20 40 23 41 23 41 22 42 22 42 21 25 21 25 21 43 21 43 20 44 20 44 45 46 47 45 46 47 3 24 3 24 2 24 2 24 17 44 17 44 4 23 4 23 4 22 4 120.6048 -64.2503 178.4946 -63.2376 58.7952 -131.3218 54.1202 -59.4209 62.7155 -179.229 -69.0161 110.1113 179.4494 -61.8104 59.9892 57.9095 177.786 -63.467 -174.2176 -54.3411 64.4059 -58.2237 63.1103 -177.9386 173.8586 -64.8074 54.1437 68.0375 -55.7803 -171.9336 -164.9592 71.223 -44.9303 56.1703 -62.472 178.9547 -136.9874 104.3703 -14.203 -55.8877 64.1678 -177.8166 136.1178 -103.8266 14.1889 -161.5903 19.8051 4.5319 -174.0727 -55.9927 62.8135 -178.4179 -175.3523 -56.5461 62.2225 66.6524 -174.5414 -55.7729 55.984 -64.2014 175.7268 -67.1465 172.6681 52.5963 175.4048 55.2194 -64.8524 42.2101 -140.1577 167.6251 -14.7427 -76.4567 101.1755 -132.6458 42.1599 45.9808 -139.2135 177.6353 -3.0747 -0.0319 179.2581 -177.24 2.6597 0.4234 -179.677 173.6791 -2.9206 -1.0242 -177.6239 -175.3693 3.3211 -0.4014 178.289 -0.4563 178.6411 -179.7314 -0.634 -0.3194 179.73 179.7812 -0.1694 0.5615 -179.5359 -178.5368 1.3658 152.7007 31.7813 -87.7468 -28.2223 -149.1417 91.3302 -174.5558 0.1958 2.1732 176.9248 177.824 2.6596 -0.8805 -176.0448 -0.1822 179.9156 179.7685 -0.1338 0.654 -178.4797 175.6781 -3.4556 -2.7364 176.4092 -177.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.11390 -0.18829 0.45010 0.21029 -0.04279 1.11230 0.73278 1.11662 0.44607 0.23595 -0.39225 -0.03345 0.17741 0.17789 -0.12575 -0.12586 0.14231 0.10719 0.31829 0.00908 0.03124 0.02238 -0.08807 -0.14662 0.06830 0.01741 0.16879 0.00795 -0.07862 -0.02714 -0.02322 0.12887 -0.10932 -0.15990 0.26483 0.00018 -0.00118 -0.00629 0.11477 0.00524 -0.00595 -0.16936 -0.00405 -0.00472 -0.00032 0.01772 0.03464 0.01347 0.00082 0.00012 -0.00210 0.04695 -0.01072 -0.02168 0.01099 -0.00144 -0.00316 -0.00113 -0.00084 0.01397 0.00003 -0.00902 0.03150 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -3.9942 4.0750 -0.4453 5.7234 -171.6221 -169.6109 -154.2215 14.3046 -2.2537 -0.2770 -6.4706 -4.4594 10.9300 14.3046 -2.2537 -0.2770 58.3149 39.8788 -4.3422 -62.1981 65.4446 2.1757 -13.2836 20.9094 0.3120 5.1715 -15161.7189 -3323.6294 -2025.6064 -7.5610 96.1155 102.7942 47.8245 -113.6597 26.2569 -2945.3587 -2857.1158 -810.0465 -27.0673 -14.0806 28.9562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:25,26,27,28,20,21,16,7,8,9,10,15,19,18,11,17,13,14,22,23,24,12,5,6,1,2,3,4/E:(2,3)(8,9)(10,11)(13,14)(19,20)(26,27)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:56O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s11;s12;s13;s13;s15;s14;s14;s16;s17s20;s2s19;s3s18;s4s22s23;s17;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3000639 0.0671041 0.0620391 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= 321 321 322 322 322 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 127932 LenC2= 19264 LenP2D= 57694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.52D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1263.34799224591 -1263.32939656881 0.018595677102 -1263.59768682615 -0.268290257336 -1262.75671528095 0.840971545195 -1263.74284286811 -0.986127587162 -1263.80096464849 -0.058121780371 -1263.80782836636 -0.006863717872 -1263.80814971626 -0.000321349898 -1263.80820645915 -0.000056742891 -1263.80821483642 -0.000008377272 -1263.80797311195 0.000241724467 -1263.80797348454 -0.000000372592 -1263.80797367251 -0.000000187966 -1263.80797396944 -0.000000296926 -1263.80797404339 -0.000000073955 -1263.80797404637 -0.000000002975 -1263.80797404643 -0.000000000064 -1263.80797404648 -0.000000000055 -1263.80797405 18 1.259689993036e+03 -8.126579619794e+03 3.013780287372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212298. IVT= 362054 IEndB= 362054 NGot= 4160749568 MDV= 2557673479 LenX= 2557673479 LenY= 2557560142 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57143836e+00 1.60321197e+00 -1.75181151e-01 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 8 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 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 1 1 0.007269622 -0.064223039 0.004838594 0.033989051 -0.007821096 -0.017795140 0.026943577 -0.004489777 0.028123553 -0.007004301 0.039634979 -0.003930416 -0.002532671 0.000204223 -0.008337928 0.015865899 -0.005766425 0.010992489 0.009436943 0.000283605 -0.008408325 0.002512213 -0.000789068 -0.010447645 0.000902919 -0.003916796 -0.003271253 -0.002541526 -0.003180200 -0.002273910 -0.008484151 0.000844319 -0.004148733 -0.020996189 0.035115499 -0.004876782 0.011911491 -0.020080429 0.008576042 -0.006341604 0.014585172 -0.000853854 -0.003907176 0.001819872 -0.009004905 -0.004162231 0.006690128 0.012214317 -0.003584511 0.002698546 -0.011699639 -0.005342601 -0.001784279 0.007977442 -0.002951039 -0.003382896 -0.008950500 -0.004522728 0.007567607 0.008251213 -0.004308708 0.009396121 0.006380343 -0.014503912 -0.012212026 0.003282208 -0.013105447 -0.012728042 -0.005484710 0.004740273 -0.003630358 0.000805576 -0.004658173 0.001199205 -0.007708097 -0.005144777 0.012731661 -0.007475774 -0.006757709 0.013491074 0.003743729 0.018124075 -0.004694198 0.003053215 -0.008211527 0.002229266 -0.001327276 0.004768844 0.000623850 0.013605358 0.004804151 -0.002154879 0.013049409 -0.005737589 -0.002605204 -0.001548589 -0.006246238 0.004309923 -0.007371795 0.006484911 0.001253132 0.002769274 -0.006862311 -0.001999004 -0.007023270 0.006943577 -0.001801530 0.002380135 0.000355122 0.000433691 0.013885133 -0.000320353 -0.009218369 -0.002343561 0.003895007 -0.004980150 -0.002008294 0.002133080 -0.003741747 0.005719819 -0.001338023 -0.000497178 0.005274285 0.000171188 -0.001169771 -0.005381497 -0.002422611 0.004114702 0.005042111 -0.002944051 0.005339414 -0.003262907 -0.002757446 0.005344718 -0.001574126 0.001411641 -0.003811472 -0.005286746 0.005040675 0.003869279 -0.006114109 0.004582007 -0.000927649 -0.003342826 -0.009776670 -0.001005390 -0.003003456 -0.002471030 0.007791457 0.004037260 -0.000975191 0.007130176 -0.005704144 -0.010286000 -0.000792736 0.000078635 0.003341616 -0.000328741 0.004619579 0.000286421 0.005946399 -0.000404362 0.001687391 -0.004998650 0.007195944 0.003596800 -0.005916916 -0.005531094 0.064223039 0.010120367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.84507210160 -1263.84513792437 -0.000065822768 -1263.84540608446 -0.000268160084 -1263.84540494859 0.000001135871 -1263.84540748722 -0.000002538636 -1263.84540769099 -0.000000203770 -1263.84540785302 -0.000000162026 -1263.84540787432 -0.000000021298 -1263.84540787476 -0.000000000444 -1263.84540787488 -0.000000000117 -1263.84540787482 0.000000000055 -1263.84540787 11 1.257654181330e+03 -8.006006614551e+03 2.954984460299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212298. IVT= 362054 IEndB= 362054 NGot= 4160749568 MDV= 2557673479 LenX= 2557673479 LenY= 2557560142 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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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2.205119 2.142531 2.141367 2.239263 2.412672 2.162768 1.854798 1.868201 2.244675 1.887100 1.801053 2.019270 1.894739 2.117136 1.975342 2.000641 2.105352 2.149359 2.547855 2.453765 2.920358 2.444992 2.589832 2.727467 2.431361 2.495928 2.268447 1.955403 2.192655 2.280527 2.277791 2.395456 2.584788 2.667646 2.271114 2.304189 2.542694 2.410731 2.606869 2.431693 2.588982 2.426094 2.804214 2.791319 2.722521 2.821259 2.884711 2.952427 2.604996 3.020074 2.863792 2.879193 2.871718 2.800558 2.885203 2.684512 2.951791 2.792568 2.756650 2.913766 2.863753 2.810388 2.817076 2.797223 2.747870 2.807547 2.848061 2.650248 2.867423 2.600293 2.703235 2.767046 2.905156 2.713546 2.756051 2.751144 2.861509 2.822607 2.777485 2.733268 2.848716 2.743754 2.689036 2.687988 2.735960 2.718273 2.708881 2.828476 2.735500 2.832553 2.940758 2.611066 2.651246 2.710537 2.879045 2.775727 2.987954 3.017090 2.970123 3.663186 3.004340 3.840280 5.355109 5.239695 5.406786 5.447871 57.406892 57.408382 57.405837 57.393489 57.405019 57.394586 57.393493 57.414294 57.409579 57.411888 57.408647 57.388799 57.394928 57.396314 57.394280 57.390568 57.390883 57.385697 57.398608 57.399464 57.382786 57.385078 80.072955 80.073005 105.843344 105.840847 105.841286 105.842838 1.257654181330D+03 PT25525.200S Wed May 3 18:33:38 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13246 0.85922 0.97119 0.84924 1.25996 1.10729 1.03465 0.40869 0.23659 0.37867 1.13214 0.85961 0.92948 0.88775 1.21090 1.19221 1.08866 0.40883 0.32464 0.23783 1.13214 0.85961 0.92950 0.88766 1.23516 1.14314 1.11342 0.40768 0.27734 0.28644 1.13213 0.85962 0.92801 0.88693 0.97969 1.13912 1.37430 0.13969 0.36551 0.45737 1.15939 0.83084 0.83322 0.75342 0.92124 0.90589 1.19651 0.06684 0.02323 0.37658 1.15919 0.83110 0.82268 0.66730 0.96455 0.95146 1.16911 0.07492 0.05005 0.42570 1.17426 0.81414 0.73080 0.62672 0.85461 0.89057 0.91880 0.03638 0.13904 0.17053 1.17427 0.81415 0.73291 0.61650 0.90173 0.83438 0.92363 0.09691 0.08559 0.18251 1.17426 0.81414 0.73243 0.63686 0.91107 0.80933 0.94131 0.10617 0.09290 0.18343 1.17422 0.81419 0.73045 0.63507 0.85384 0.88039 0.93739 0.05808 0.13441 0.17636 1.17424 0.81407 0.73067 0.66513 0.84725 0.92560 0.90354 0.10087 0.15450 0.21027 1.17441 0.81388 0.78880 0.25409 0.87183 0.90722 0.76182 0.10097 0.08656 0.18217 1.17434 0.81387 0.75776 0.35779 0.80232 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0.16416 1.17431 0.81432 0.74863 0.67130 0.91861 0.83708 0.90351 0.17588 0.12377 0.16357 1.17431 0.81432 0.74864 0.67121 0.88055 0.81253 0.96607 0.14909 0.11128 0.20346 1.17430 0.81432 0.74797 0.67241 0.71484 0.96989 0.97610 0.06440 0.20859 0.18952 0.51698 0.23973 0.51822 0.28298 0.51849 0.28401 0.51821 0.26035 0.51720 0.25352 0.51591 0.24665 0.51685 0.25771 0.50993 0.23342 0.52108 0.28013 0.51705 0.25070 0.51731 0.20441 0.52117 0.23319 0.51508 0.21484 0.51501 0.21549 0.52140 0.24880 0.52082 0.23916 0.51421 0.26125 0.51388 0.25797 0.51229 0.25336 0.51721 0.24860 0.51949 0.26906 0.51733 0.24942 0.51734 0.24900 0.51954 0.26978 0.51720 0.24847 0.51787 0.25595 0.51731 0.24929 0.51725 0.24924 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 52 53 54 55 56 O 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 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 H H -0.237950 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0.31388 0.31825 0.32548 0.32957 0.33481 0.34011 0.34193 0.34374 0.34839 0.35938 0.36411 0.36877 0.37626 0.37897 0.38203 0.38797 0.38855 0.39532 0.40488 0.40602 0.41273 0.41441 0.42212 0.42319 0.42566 0.43416 0.43487 0.44429 0.44806 0.45278 0.46853 0.47267 0.47364 0.48310 0.48946 0.49294 0.49920 0.50553 0.51740 0.52655 0.54041 0.54433 0.55250 0.56606 0.56876 0.58111 0.58959 0.60250 0.60759 0.62031 0.62980 0.63551 0.66111 0.66398 0.67269 0.67750 0.69339 0.71017 0.71743 0.73850 0.74327 0.76094 0.77391 0.78830 0.79495 0.81454 0.81877 0.82457 0.84426 0.84892 0.86141 0.86793 0.87862 0.88338 0.89333 0.89883 0.90510 0.91124 0.91415 0.92121 0.92994 0.93113 0.93958 0.95972 0.96970 0.97376 0.98340 0.99196 0.99938 1.00945 1.01902 1.03156 1.04247 1.05149 1.06240 1.06781 1.07395 1.07740 1.08677 1.09015 1.09865 1.10881 1.11486 1.11884 1.12785 1.12840 1.14132 1.14697 1.15875 1.16696 1.17085 1.17593 1.18348 1.18855 1.20006 1.20594 1.21676 1.23321 1.24858 1.26607 1.27892 1.34125 1.35494 1.37399 1.41455 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199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78951 -18.78304 -18.78283 -18.72253 -14.02742 -13.99742 -9.99268 -9.96822 -9.96565 -9.96489 -9.94450 -9.94171 -9.93836 -9.93525 -9.92794 -9.92561 -9.92525 -9.92492 -9.92190 -9.91390 -9.91140 -9.90987 -9.90508 -9.90425 -9.90117 -9.90045 -9.89532 -9.89143 -0.97257 -0.95556 -0.94450 -0.93667 -0.86760 -0.83167 -0.78095 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13252 0.85919 0.97048 0.87538 1.28073 1.05902 1.03399 0.43728 0.25618 0.37782 1.13233 0.85941 0.94088 0.91710 1.13867 1.10055 1.18591 0.34974 0.31803 0.35883 1.13232 0.85942 0.94216 0.90675 1.34619 0.98943 1.09248 0.48093 0.19969 0.34034 1.13232 0.85943 0.93742 0.92262 0.98683 1.12275 1.31793 0.19164 0.39149 0.44993 1.15941 0.83088 0.83086 0.75391 0.93727 0.90346 1.16880 0.10485 0.03786 0.36723 1.15922 0.83107 0.82101 0.69450 0.95275 0.94838 1.17118 0.05429 0.06424 0.43868 1.17432 0.81417 0.73119 0.63127 0.86089 0.87564 0.90102 0.06468 0.13853 0.15493 1.17433 0.81418 0.73189 0.62809 0.89993 0.82211 0.91188 0.11887 0.09013 0.15919 1.17429 0.81416 0.73133 0.65766 0.91162 0.80797 0.92516 0.12846 0.10162 0.16802 1.17428 0.81418 0.73074 0.64837 0.85981 0.87244 0.91604 0.07602 0.13617 0.16078 1.17431 0.81411 0.72876 0.68537 0.83856 0.92352 0.88162 0.09648 0.15830 0.19587 1.17451 0.81398 0.78671 0.27604 0.86013 0.87815 0.75678 0.07328 0.07390 0.18614 1.17441 0.81395 0.75663 0.39262 0.81465 0.84233 0.92241 0.08219 -0.00239 -0.26078 1.17434 0.81392 0.75352 0.43563 0.88451 0.84388 0.88078 -0.03844 0.04799 -0.16756 1.17436 0.81392 0.74723 0.58761 0.82531 0.86596 0.92875 0.18043 0.17687 0.22822 1.17438 0.81406 0.74956 0.56314 0.82887 0.85763 0.92887 0.20130 0.14835 0.20083 1.17443 0.81402 0.75779 0.38799 0.81433 0.85366 0.90041 0.03912 -0.04924 -0.13530 1.17432 0.81393 0.74561 0.58605 0.89388 0.84838 0.89121 0.22877 0.17040 0.17120 1.17434 0.81394 0.74723 0.59969 0.86567 0.86356 0.90009 0.18326 0.18972 0.23623 1.17442 0.81413 0.75554 0.51427 0.81861 0.85728 0.92759 0.16618 0.12752 0.05518 1.17440 0.81407 0.75136 0.55965 0.83274 0.86518 0.91188 0.23222 0.20662 0.05885 1.17442 0.81388 0.76545 0.34395 0.80168 0.90010 0.83779 -0.00299 0.05748 0.01849 1.17443 0.81387 0.76541 0.35695 0.91969 0.84800 0.76908 -0.00156 0.07918 0.03021 1.17437 0.81389 0.75770 0.37036 0.82274 0.82386 0.90490 0.04428 0.13151 0.11654 1.17420 0.81432 0.72351 0.73171 0.92327 0.92710 0.87964 0.23345 0.23934 0.16739 1.17438 0.81431 0.74687 0.69501 0.96036 0.75870 0.90716 0.21038 0.09801 0.16159 1.17437 0.81430 0.74809 0.69305 0.98165 0.67058 0.97430 0.19832 0.05902 0.21046 1.17439 0.81429 0.74715 0.69835 0.75083 0.91983 0.95184 0.10070 0.18066 0.18649 0.51332 0.25361 0.50966 0.29628 0.50991 0.29858 0.51471 0.27146 0.51152 0.25037 0.51383 0.23792 0.51156 0.26964 0.50602 0.23438 0.51201 0.29169 0.51228 0.26744 0.51277 0.22169 0.51624 0.24861 0.51153 0.21221 0.50765 0.20408 0.51647 0.26020 0.51627 0.25250 0.51027 0.26650 0.51016 0.26166 0.50717 0.25983 0.51394 0.25461 0.51274 0.26566 0.50953 0.23952 0.50775 0.22849 0.51295 0.27528 0.51405 0.25623 0.51423 0.25903 0.51209 0.25313 0.50937 0.23290 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 52 53 54 55 56 O 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 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 H H -0.282590 -0.301449 -0.289724 -0.312365 -0.094518 -0.135309 -0.346636 -0.350604 -0.420286 -0.388821 -0.496902 0.120389 0.463966 0.371433 -0.528653 -0.467007 0.442780 -0.523754 -0.573727 -0.210723 -0.406967 0.289755 0.244749 0.039861 -0.813933 -0.526769 -0.524141 -0.524532 0.233062 0.194055 0.191510 0.213827 0.238114 0.248247 0.218799 0.259597 0.196295 0.220286 0.265542 0.235145 0.276265 0.288270 0.223328 0.231238 0.223237 0.228175 0.232997 0.231453 0.221599 0.250948 0.263752 0.211765 0.229713 0.226746 0.234780 0.257730 0.00000 -4.45468092e-01 1.86005764e+00 1.18610583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1323 4.7278 0.3015 4.8708 -149.5766 -168.0785 -159.4733 17.7691 1.8647 -6.1444 9.4662 -9.0357 -0.4305 17.7691 1.8647 -6.1444 207.2095 33.2565 11.5631 -29.3633 110.9053 4.0430 5.1733 17.2359 33.1762 -15.1494 -17299.5423 -2935.1073 -1863.3842 -128.0050 532.0267 -5.2221 -277.6585 231.4833 -265.5885 -3354.8407 -3121.7440 -759.4728 -181.5435 171.1207 -4.5275 0 -1263.8454079 4.966E-9 1.589E-5 7.037895,-6.7178002,-0.3200948,13.2108951,1.3863764,-4.5682368 C01 [X(C22H28N2O4)] -0.4454681 1.8600576 0.1186106 @ 0.000007875 -0.000038524 -0.000028893 0.000042010 0.000010317 -0.000014970 -0.000027361 0.000015260 0.000004372 0.000001672 -0.000041802 -0.000000280 0.000009331 -0.000011201 0.000054674 -0.000002448 -0.000008793 0.000008385 -0.000028656 -0.000028212 -0.000010758 -0.000020618 0.000025833 -0.000016113 0.000014628 0.000010438 -0.000022247 0.000005488 -0.000005052 -0.000015109 0.000039505 0.000002175 -0.000056048 -0.000037184 0.000044480 0.000017977 0.000006331 -0.000015134 -0.000010358 0.000007967 0.000014366 -0.000006984 0.000001959 0.000007295 0.000006525 -0.000006203 0.000000953 0.000011104 0.000000139 -0.000001362 0.000003294 -0.000011153 -0.000010395 -0.000013426 0.000027523 0.000008800 -0.000011837 -0.000000764 -0.000008342 0.000013773 -0.000004339 -0.000001978 0.000009919 -0.000062448 -0.000023356 0.000000813 0.000047248 -0.000008961 -0.000017220 0.000017374 0.000042095 0.000024942 -0.000005791 0.000000486 0.000007770 -0.000018047 0.000013026 0.000012052 0.000010800 -0.000009954 0.000021089 -0.000031584 0.000034457 -0.000024654 -0.000003446 0.000001001 0.000004949 0.000006378 0.000002283 0.000003524 0.000009205 -0.000009213 -0.000006731 -0.000002137 -0.000003963 -0.000003577 -0.000005960 0.000006717 -0.000002674 -0.000002014 -0.000003387 0.000006730 0.000000911 0.000006515 -0.000006234 0.000008676 0.000001643 -0.000009377 -0.000005787 -0.000003917 0.000008602 -0.000001381 -0.000009958 0.000007255 0.000003441 -0.000000430 -0.000000029 0.000004724 -0.000011410 0.000005624 -0.000005055 -0.000006343 0.000003049 0.000000848 0.000008288 -0.000006320 -0.000000038 -0.000007094 0.000010073 -0.000002633 -0.000002548 0.000008367 -0.000001652 0.000008031 0.000009727 -0.000005022 0.000004454 0.000003158 0.000001963 0.000004140 0.000006022 0.000002967 0.000009045 -0.000000280 -0.000002882 0.000006725 -0.000000559 0.000003240 0.000006865 0.000003310 -0.000004252 -0.000001037 -0.000000376 -0.000002737 -0.000001354 0.000004416 0.000003435 -0.000008343 0.000009820 0.000007673 -0.000001861 -0.000001000 0.000005692 -0.000003633 0.000001922 0.000002590 -0.000008129 -0.000007183 356.2463999999997 AuxInfo=1/0/N:25,26,27,28,20,21,16,7,8,9,10,15,19,18,11,17,13,14,22,23,24,12,5,6,1,2,3,4/E:(2,3)(8,9)(10,11)(13,14)(19,20)(26,27)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:56O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s11;s12;s13;s13;s15;s14;s14;s16;s17s20;s2s19;s3s18;s4s22s23;s17;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000028753 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:25,26,27,28,20,21,16,7,8,9,10,15,19,18,11,17,13,14,22,23,24,12,5,6,1,2,3,4/E:(2,3)(8,9)(10,11)(13,14)(19,20)(26,27)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:56O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s11;s12;s13;s13;s15;s14;s14;s16;s17s20;s2s19;s3s18;s4s22s23;s17;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26539.inp" -scrdir="/scratch/" chk=000028753-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 000028753 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 16 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 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 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 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 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 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| 0.000399 0.000090 0.086293 0.023104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.983426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2529.5225894211 336 784 336 103 103 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 56 56 56 1.00e+00 60 F C22H28N2O4 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 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:25,26,27,28,20,21,16,7,8,9,10,15,19,18,11,17,13,14,22,23,24,12,5,6,1,2,3,4/E:(2,3)(8,9)(10,11)(13,14)(19,20)(26,27)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:56O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s11;s12;s13;s13;s15;s14;s14;s16;s17s20;s2s19;s3s18;s4s22s23;s17;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3000639 0.0671041 0.0620391 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= 127932 LenC2= 19264 LenP2D= 57694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.52D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 318 318 318 318 319 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1263.41861808295 -1263.51138695136 -0.092768868412 -1263.50565463731 0.005732314049 -1263.30333358026 0.202321057048 -1263.81891548305 -0.515581902783 -1263.82954872887 -0.010633245821 -1263.84427324384 -0.014724514970 -1263.84512658226 -0.000853338427 -1263.84541934461 -0.000292762343 -1263.84544058632 -0.000021241715 -1263.84539343394 0.000047152380 -1263.84539265554 0.000000778404 -1263.84539439861 -0.000001743072 -1263.84539443501 -0.000000036403 -1263.84539461297 -0.000000177955 -1263.84539462412 -0.000000011148 -1263.84539462444 -0.000000000324 -1263.84539462449 -0.000000000046 -1263.84539462452 -0.000000000032 -1263.84539462 19 1.257654204468e+03 -8.006006485953e+03 2.954984297439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212858. IVT= 362614 IEndB= 362614 NGot= 4160749568 MDV= 2557672919 LenX= 2557672919 LenY= 2557559582 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= 56616 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 4160748668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621866801. 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 4.65D+02 8.40D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.69D+02 2.71D+00. 168 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 6.35D-01 4.80D-02. 168 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 2.82D-04 1.14D-03. 99 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 2.36D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 3.02D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.56D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 779 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.585 8.451 265.173 7.742 14.614 225.942 480.099 35.364 512.236 17.317 45.844 417.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5858.600S Wed May 3 18:45:54 2017 -18.78950 -18.78305 -18.78284 -18.72253 -14.02742 -13.99742 -9.99268 -9.96822 -9.96566 -9.96491 -9.94450 -9.94171 -9.93837 -9.93525 -9.92794 -9.92560 -9.92524 -9.92492 -9.92192 -9.91389 -9.91139 -9.90987 -9.90510 -9.90424 -9.90117 -9.90045 -9.89531 -9.89143 -0.97258 -0.95557 -0.94450 -0.93667 -0.86759 -0.83167 -0.78095 -0.77567 -0.70886 -0.70355 -0.69482 -0.69016 -0.68539 -0.65662 -0.64526 -0.62161 -0.61906 -0.61779 -0.60060 -0.59179 -0.56044 -0.54543 -0.53729 -0.52780 -0.51229 -0.48921 -0.47976 -0.46410 -0.45799 -0.45094 -0.43387 -0.43157 -0.42968 -0.42487 -0.41965 -0.41611 -0.41532 -0.40563 -0.40310 -0.39875 -0.39021 -0.38891 -0.38575 -0.38367 -0.37589 -0.37243 -0.37032 -0.36463 -0.36110 -0.35455 -0.35131 -0.34323 -0.33977 -0.33514 -0.33063 -0.32031 -0.31625 -0.31194 -0.30889 -0.30596 -0.30150 -0.30051 -0.29573 -0.28938 -0.28092 -0.25700 -0.24267 -0.22410 -0.21891 -0.21371 -0.21019 -0.20269 -0.19952 -0.18740 -0.17378 -0.06095 -0.03777 -0.03612 -0.03279 -0.00097 0.02106 0.05121 0.05683 0.07033 0.07510 0.08574 0.09048 0.09249 0.09429 0.09864 0.10069 0.11069 0.11208 0.11677 0.11963 0.12220 0.12953 0.13081 0.13688 0.14114 0.14223 0.14320 0.15060 0.15341 0.15424 0.15842 0.16044 0.16470 0.16654 0.16840 0.17138 0.17320 0.17471 0.17760 0.17896 0.18123 0.18522 0.18640 0.19067 0.19423 0.19899 0.20185 0.20588 0.21033 0.21894 0.21977 0.22706 0.22927 0.23333 0.23528 0.24213 0.24388 0.25131 0.25151 0.26261 0.26585 0.26727 0.27364 0.27903 0.28157 0.28994 0.29911 0.30018 0.30516 0.30672 0.30981 0.31265 0.31384 0.31821 0.32548 0.32957 0.33481 0.34007 0.34193 0.34373 0.34839 0.35937 0.36411 0.36876 0.37625 0.37899 0.38203 0.38800 0.38855 0.39530 0.40487 0.40600 0.41274 0.41440 0.42210 0.42318 0.42566 0.43416 0.43488 0.44430 0.44806 0.45276 0.46853 0.47268 0.47363 0.48309 0.48941 0.49295 0.49917 0.50553 0.51739 0.52656 0.54042 0.54431 0.55250 0.56605 0.56874 0.58110 0.58956 0.60249 0.60760 0.62030 0.62981 0.63551 0.66110 0.66398 0.67269 0.67752 0.69337 0.71020 0.71745 0.73849 0.74327 0.76094 0.77393 0.78830 0.79497 0.81457 0.81877 0.82457 0.84425 0.84892 0.86142 0.86793 0.87863 0.88338 0.89334 0.89882 0.90508 0.91125 0.91415 0.92122 0.92995 0.93113 0.93959 0.95972 0.96970 0.97374 0.98339 0.99197 0.99938 1.00946 1.01902 1.03155 1.04246 1.05149 1.06240 1.06782 1.07395 1.07739 1.08677 1.09014 1.09865 1.10881 1.11487 1.11883 1.12780 1.12837 1.14132 1.14697 1.15875 1.16696 1.17085 1.17591 1.18348 1.18856 1.20005 1.20593 1.21675 1.23321 1.24858 1.26608 1.27893 1.34126 1.35492 1.37398 1.41456 1.47297 1.49334 1.51723 1.55441 1.70787 1.71025 1.74415 1.77594 22.28418 22.33429 22.50445 22.51356 22.52119 22.52797 22.53348 22.54914 22.55981 22.57200 22.58060 22.60551 22.60915 22.62990 22.64877 22.66331 22.66928 22.67942 22.71075 22.71483 22.79204 22.79580 31.50911 31.53650 41.53838 41.55565 41.57165 41.57790 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 52 53 54 55 56 O 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 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 H H -0.282556 -0.301432 -0.289726 -0.312364 -0.094510 -0.135249 -0.346648 -0.350311 -0.420251 -0.388963 -0.497131 0.120323 0.463978 0.371171 -0.528626 -0.466991 0.442850 -0.523579 -0.573762 -0.210737 -0.406924 0.289698 0.244864 0.040046 -0.813928 -0.526707 -0.524230 -0.524577 0.233051 0.194055 0.191452 0.213771 0.238124 0.248228 0.218821 0.259606 0.196336 0.220355 0.265478 0.235155 0.276099 0.288303 0.223331 0.231213 0.223222 0.228166 0.232976 0.231430 0.221600 0.250925 0.263788 0.211763 0.229740 0.226761 0.234782 0.257741 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 O 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 C C -0.282556 -0.301432 -0.289726 -0.312364 -0.094510 -0.135249 0.080459 0.054911 0.066100 0.089463 -0.080439 0.120323 0.463978 0.371171 -0.263148 -0.231836 0.442850 -0.247479 -0.285459 0.012593 -0.175710 0.289698 0.244864 0.040046 -0.129564 0.177248 0.181060 0.194706 0.00000 -3.88729579e-01 -1.73962954e+00 7.04349139e-01 3.28585477e+02 8.45072926e+00 2.65172800e+02 7.74236084e+00 1.46135730e+01 2.25942337e+02 -26.4044 -9.2458 -3.7567 -1.4159 -0.0005 -0.0004 0.0006 14.0495 17.6591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.3116 14.0010 17.0930 20.3744 33.5753 44.1869 53.3916 65.1577 70.8202 79.3584 90.6698 95.8442 137.7400 145.0904 156.2233 158.0985 164.7415 171.5671 173.5454 202.2324 211.7323 219.1400 239.9262 247.2398 269.0620 283.4305 291.7751 307.0900 319.4115 333.7307 355.9739 368.2456 380.3363 413.9747 429.4829 435.0815 444.8901 471.5038 506.0075 517.7689 519.8878 525.4194 570.8162 582.2071 610.8556 617.7697 640.2862 656.4668 697.8567 703.1839 732.8797 738.6884 762.0224 773.0228 790.6333 806.0490 842.7917 867.9293 890.6365 898.1962 901.3492 905.9228 914.6694 928.0578 937.8324 944.0126 980.9930 985.4556 989.0359 999.0418 1001.5443 1008.5815 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