Gaussian 09 GINC-KIMIK2069 CBGUSER 000224872 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:20,21,25,26,9,10,14,15,12,13,24,22,17,18,7,19,6,5,23,11,16,8,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2C3C3CC3CCC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s6;s3;s2;s2;s8;s5;s5;s6s12;s6s13;s4s11;s8;s11;s4s17;s9;s10;s16;s1s18;s22s23;s19;s1;s7;s7;s9;s9;s10;s10;s3;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8079.inp" -scrdir="/scratch/" chk=000224872.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224872 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 24 25 25 25 26 26 26 23 26 5 9 10 7 8 33 16 19 12 13 7 14 15 27 28 11 17 20 29 30 21 31 32 16 18 14 34 15 35 36 37 22 19 38 23 39 25 40 41 42 43 44 45 24 46 24 47 48 49 50 51 52 53 1.3851 1.4454 1.3948 1.4843 1.4845 1.4868 1.3809 1.0164 1.3926 1.3388 1.4217 1.4217 1.5023 1.4036 1.4036 1.1163 1.1163 1.4609 1.393 1.5292 1.1154 1.1135 1.5292 1.1154 1.1135 1.4207 1.4189 1.3887 1.0863 1.3887 1.0863 1.0913 1.0913 1.4347 1.4256 1.0816 1.3845 1.0876 1.497 1.096 1.0983 1.0954 1.096 1.0982 1.0953 1.3722 1.0924 1.4242 1.0862 1.098 1.098 1.1023 1.0979 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 5 5 9 7 7 8 16 2 2 12 7 7 14 3 3 3 6 6 27 3 3 11 2 2 2 20 20 29 2 2 2 21 21 31 8 8 16 5 5 14 5 5 15 6 6 12 6 6 13 4 4 11 8 8 19 11 11 23 4 4 17 9 9 9 40 40 41 10 10 10 43 43 44 16 16 24 1 1 18 22 22 23 19 19 19 48 48 49 1 1 1 51 51 52 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 9 10 10 8 33 33 19 12 13 13 14 15 15 6 27 28 27 28 28 11 17 17 20 29 30 29 30 30 21 31 32 31 32 32 16 18 18 14 34 34 15 35 35 12 36 36 13 37 37 11 22 22 19 38 38 23 39 39 17 25 25 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 18 24 24 23 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.8305 121.8967 121.885 116.205 122.9971 116.6047 120.3981 118.041 120.7844 120.7702 118.4452 120.563 120.5585 118.8773 109.206 109.5216 109.5316 111.0805 111.0883 106.3668 118.7545 122.6459 118.5996 111.7842 109.5558 108.8595 110.1322 110.2673 106.0715 111.5959 109.6767 108.9741 110.1294 110.2518 106.0545 117.1838 123.5545 119.2617 120.2483 120.3976 119.3541 120.2488 120.3941 119.3571 121.0899 119.5909 119.3189 121.0892 119.588 119.3229 123.1493 117.1882 119.6625 119.6953 121.7612 118.5435 119.3465 121.1964 119.4571 123.3311 117.3061 119.3629 111.8975 111.5246 111.1823 106.7035 107.6811 107.6099 111.864 111.5047 111.1758 106.6994 107.7102 107.6493 120.6745 117.7957 121.5298 113.2093 124.6199 122.1708 118.8839 120.6394 120.4767 111.099 111.0963 111.7416 108.0436 107.3335 107.332 101.7292 110.4563 110.4593 110.8768 110.8753 111.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 23 23 23 9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 8 8 8 33 33 33 7 7 33 33 19 19 16 16 2 2 13 13 2 2 12 12 14 14 14 15 15 15 7 7 15 15 7 7 14 14 3 3 17 17 3 3 11 11 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 8 8 18 18 8 8 16 16 5 5 34 34 5 5 35 35 4 4 11 11 8 8 38 38 11 11 39 39 4 4 4 17 17 17 16 16 46 46 1 1 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 26 26 26 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 16 16 19 19 12 12 12 12 13 13 13 13 7 7 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 22 22 22 22 19 19 19 19 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 18 24 51 52 53 12 13 12 13 20 29 30 20 29 30 21 31 32 21 31 32 6 27 28 6 27 28 11 17 11 17 11 22 17 25 14 34 14 34 15 35 15 35 3 27 28 3 27 28 12 36 12 36 13 37 13 37 16 18 16 18 19 38 19 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 4 22 4 22 23 39 23 39 6 36 6 36 6 37 6 37 24 46 24 46 4 25 4 25 1 24 1 24 48 49 50 48 49 50 23 47 23 47 22 47 22 47 179.9191 -0.0913 -179.9595 62.2719 -62.1914 1.4486 -178.3783 -177.168 3.0051 -87.6953 34.6696 150.2506 90.9956 -146.6396 -31.0585 -88.9544 33.3643 149.0557 92.3546 -145.3268 -29.6353 -179.948 58.2075 -58.0877 -0.075 -121.9194 121.7854 179.9368 -0.0794 0.0684 -179.9478 0.0007 -179.9982 0.0016 -179.9985 -179.65 0.43 0.1809 -179.7392 179.7868 -0.1633 -0.0441 -179.9941 89.9901 -149.1114 -30.926 -89.6084 31.2901 149.4755 -179.891 -0.075 -0.2859 179.5301 -179.9695 0.0328 0.4253 -179.5724 179.9825 -0.0168 -0.002 179.9988 -179.9797 0.0155 0.0042 179.9993 -61.4452 57.9954 178.1027 176.5202 -64.0391 56.0682 59.7972 179.2378 -60.6549 -61.4016 57.9974 178.1367 176.5401 -64.0609 56.0785 59.8488 179.2478 -60.6129 -0.0005 179.9983 179.9988 -0.0024 -179.9961 0.0071 0.0046 -179.9921 -0.0151 -179.8316 179.9058 0.0893 -0.2616 179.7361 179.689 -0.3134 179.9984 -0.001 -0.0005 -180.0 -0.0042 179.996 -179.9995 0.0006 179.9858 -0.0041 -0.0174 179.9927 -119.8706 119.8176 -0.0246 60.1293 -60.1825 179.9753 0.0011 -179.9968 -179.9995 0.0027 -179.9875 0.0104 0.0012 179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16978 LenP2D= 50984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.97D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00285 0.00373 0.00439 0.00591 0.00664 0.00790 0.00820 0.01004 0.01092 0.01448 0.01505 0.01549 0.01681 0.01750 0.01793 0.01823 0.01847 0.01861 0.01883 0.01927 0.01933 0.01954 0.01980 0.01984 0.02035 0.02047 0.02060 0.02116 0.02126 0.02136 0.02149 0.02197 0.02204 0.02242 0.02580 0.04081 0.04245 0.05105 0.05333 0.05390 0.05542 0.05551 0.05564 0.05593 0.06493 0.07192 0.07399 0.09455 0.09552 0.09699 0.10005 0.10607 0.12938 0.12976 0.13039 0.14482 0.15195 0.15977 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16042 0.16049 0.16070 0.16109 0.16126 0.16171 0.16611 0.21101 0.21811 0.21934 0.22016 0.22128 0.22249 0.22963 0.23025 0.23545 0.23773 0.24213 0.24743 0.24850 0.24894 0.25021 0.25103 0.25319 0.25643 0.28104 0.29209 0.29545 0.31903 0.31940 0.31978 0.32015 0.32202 0.32273 0.32311 0.32432 0.32940 0.33384 0.33634 0.33797 0.33872 0.33894 0.33904 0.33939 0.33975 0.34124 0.34150 0.34175 0.34206 0.34321 0.34395 0.34456 0.34542 0.34658 0.34667 0.35023 0.35104 0.35427 0.35589 0.35827 0.36376 0.37399 0.38403 0.38911 0.39751 0.40782 0.41182 0.41783 0.42281 0.43066 0.43933 0.44455 0.44734 0.44945 0.45857 0.46260 0.47024 0.48021 0.49000 0.50727 0.52096 0.53000 0.55188 RFO step: Lambda=-5.40173446D-08. 1 2 3 0.00203399 0.00000207 0.00000000 0.00000083 0.00000011 0.00000011 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 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 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2.10282 2.06776 2.11328 2.10193 2.06780 2.12634 2.08297 2.07385 2.12548 2.08271 2.07493 2.16460 2.05244 2.06614 2.10783 2.10663 2.06871 2.10771 2.13905 2.03643 2.15292 2.04268 2.08758 1.93274 1.93932 1.93037 1.88117 1.88709 1.89138 1.93231 1.93873 1.93127 1.88108 1.88690 1.89178 2.12651 2.04096 2.11572 2.01706 2.16487 2.10126 2.08198 2.08985 2.11136 1.94075 1.94259 1.90955 1.87162 1.89822 1.89998 1.83388 1.94604 1.94635 1.91244 1.91214 1.91141 -3.13971 0.00304 3.13795 1.06762 -1.07510 0.07975 -3.05876 -3.06432 0.08036 -1.49626 0.66445 2.66937 1.64769 -2.47478 -0.46987 -1.51056 0.64925 2.65509 1.62867 -2.49470 -0.48886 3.07008 0.94797 -1.08531 -0.12197 -2.24408 2.00583 -3.14034 -0.00110 0.05348 -3.09047 0.00347 -3.13824 0.00039 3.13753 -3.13767 0.01569 0.00098 -3.12885 -3.13848 0.02392 0.00606 -3.11473 1.75100 -2.42562 -0.37492 -1.37226 0.73430 2.78500 -3.11850 0.01513 0.00543 3.13907 3.12574 -0.02835 0.00173 3.13082 3.13855 -0.00311 -0.00079 3.14074 -3.13492 0.01300 0.00438 -3.13088 -1.04236 1.04776 -3.13404 3.08558 -1.10749 0.99389 1.06014 -3.13293 -1.03155 -1.04669 1.04264 -3.13844 3.08217 -1.11169 0.99041 1.05625 -3.13761 -1.03550 -0.00325 3.13846 3.13840 -0.00307 -3.13779 0.00614 0.00374 -3.13552 -0.00684 -3.14052 3.12321 -0.01046 -0.00757 -3.13672 3.11361 -0.01553 -3.14110 0.00097 0.00038 -3.14073 -0.00440 -3.14143 3.13100 -0.00603 3.14104 -0.00167 -0.00275 3.13772 -2.07839 2.11923 0.01874 1.05892 -1.02664 -3.12714 0.00169 -3.14061 -3.14040 0.00047 3.13931 -0.00156 -0.00107 3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.007611 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.139421e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 24 25 25 25 26 26 26 23 26 5 9 10 7 8 33 16 19 12 13 7 14 15 27 28 11 17 20 29 30 21 31 32 16 18 14 34 15 35 36 37 22 19 38 23 39 25 40 41 42 43 44 45 24 46 24 47 48 49 50 51 52 53 1.4084 1.4633 1.401 1.4759 1.476 1.4762 1.3828 1.0188 1.3939 1.3514 1.4332 1.4342 1.5175 1.4164 1.4183 1.1106 1.111 1.4595 1.4104 1.5476 1.1063 1.1065 1.5479 1.106 1.1066 1.4469 1.4238 1.4077 1.0935 1.4063 1.0935 1.0975 1.0974 1.428 1.4316 1.0935 1.4033 1.0958 1.5173 1.1051 1.1038 1.1061 1.1051 1.1039 1.1061 1.3981 1.0944 1.4292 1.094 1.1068 1.1066 1.1009 1.1002 1.1076 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 5 5 9 7 7 8 16 2 2 12 7 7 14 3 3 3 6 6 27 3 3 11 2 2 2 20 20 29 2 2 2 21 21 31 8 8 16 5 5 14 5 5 15 6 6 12 6 6 13 4 4 11 8 8 19 11 11 23 4 4 17 9 9 9 40 40 41 10 10 10 43 43 44 16 16 24 1 1 18 22 22 23 19 19 19 48 48 49 1 1 1 51 51 52 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 9 10 10 8 33 33 19 12 13 13 14 15 15 6 27 28 27 28 28 11 17 17 20 29 30 29 30 30 21 31 32 31 32 32 16 18 18 14 34 34 15 35 35 12 36 36 13 37 37 11 22 22 19 38 38 23 39 39 17 25 25 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 18 24 24 23 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.6021 121.5702 121.6323 116.7973 123.8054 116.2206 119.9178 117.0898 121.5699 121.4931 116.9367 121.5356 121.1391 117.3173 110.9021 108.8554 109.8715 110.3546 110.0642 106.6957 120.3776 122.0635 117.5588 113.6988 109.6018 107.7721 110.1821 109.3069 105.962 113.6336 109.5992 107.8234 110.1801 109.3124 105.982 117.2024 123.4669 119.3308 121.0426 120.4845 118.4696 121.0852 120.4314 118.4729 121.8327 119.346 118.8198 121.7831 119.3309 118.8821 124.021 117.5979 118.3811 120.7703 120.7041 118.5246 120.767 122.5605 116.6725 123.357 117.0361 119.6064 110.7365 111.1143 110.6021 107.7834 108.1223 108.3696 110.707 111.0827 110.652 107.7815 108.1121 108.3931 121.8429 116.9358 121.2213 115.5692 124.0396 120.3912 119.2868 119.7384 120.9747 111.1928 111.2996 109.4077 107.2359 108.7627 108.8667 105.0769 111.4995 111.5167 109.5768 109.5587 109.5114 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 23 23 23 9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 8 8 8 33 33 33 7 7 33 33 19 19 16 16 2 2 13 13 2 2 12 12 14 14 14 15 15 15 7 7 15 15 7 7 14 14 3 3 17 17 3 3 11 11 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 8 8 18 18 8 8 16 16 5 5 34 34 5 5 35 35 4 4 11 11 8 8 38 38 11 11 39 39 4 4 4 17 17 17 16 16 46 46 1 1 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 26 26 26 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 16 16 19 19 12 12 12 12 13 13 13 13 7 7 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 22 22 22 22 19 19 19 19 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 18 24 51 52 53 12 13 12 13 20 29 30 20 29 30 21 31 32 21 31 32 6 27 28 6 27 28 11 17 11 17 11 22 17 25 14 34 14 34 15 35 15 35 3 27 28 3 27 28 12 36 12 36 13 37 13 37 16 18 16 18 19 38 19 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 4 22 4 22 23 39 23 39 6 36 6 36 6 37 6 37 24 46 24 46 4 25 4 25 1 24 1 24 48 49 50 48 49 50 23 47 23 47 22 47 22 -179.8713 0.1931 179.7787 61.1535 -61.6088 4.5913 -175.2138 -175.6184 4.5765 -85.7739 38.0246 152.9028 94.4261 -141.7754 -26.8971 -86.5182 37.2286 152.157 93.2816 -142.9716 -28.0432 175.9145 54.3224 -62.1797 -6.8216 -128.4137 115.0842 -179.9047 -0.0303 2.9274 -177.1983 0.2001 -179.8045 0.0114 179.7584 -179.7704 0.9026 0.0432 -179.2837 -179.8212 1.3696 0.365 -178.4442 100.1916 -139.0998 -21.6015 -78.7554 41.9532 159.4516 -178.6669 0.8797 0.3187 179.8653 179.0865 -1.6356 0.0967 179.3746 179.8175 -0.1894 -0.0624 179.9307 -179.618 0.7419 0.2598 -179.3803 -59.7339 60.02 -179.5776 176.7832 -63.4629 56.9394 60.7291 -179.5171 -59.1147 -59.9376 59.7737 -179.7819 176.632 -63.6568 56.7876 60.5516 -179.7371 -59.2927 -0.1737 179.8309 179.8329 -0.1625 -179.7916 0.3224 0.2014 -179.6846 -0.3916 -179.9405 178.9486 -0.6003 -0.4444 -179.7254 178.3876 -0.8934 -179.9785 0.0507 0.0172 -179.9536 -0.2465 -179.9872 179.4014 -0.3393 179.9694 -0.0925 -0.1382 179.7999 -119.0517 121.4588 1.1048 60.7052 -58.7844 -179.1383 0.0919 -179.9442 -179.9385 0.0254 179.8774 -0.086 -0.0552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:20,21,25,26,9,10,14,15,12,13,24,22,17,18,7,19,6,5,23,11,16,8,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2C3C3CC3CCC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s6;s3;s2;s2;s8;s5;s5;s6s12;s6s13;s4s11;s8;s11;s4s17;s9;s10;s16;s1s18;s22s23;s19;s1;s7;s7;s9;s9;s10;s10;s3;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3057953 0.0786310 0.0665782 -9.94463 -9.94276 -9.94124 -9.94047 -9.94040 -9.93155 -9.91730 -9.91415 -9.90348 -9.89927 -9.89924 -9.89780 -9.89747 -9.89387 -9.89385 -9.89188 -9.89126 -9.89078 -9.89067 -9.87823 -9.86672 -0.97151 -0.86774 -0.85761 -0.83362 -0.77535 -0.76407 -0.71672 -0.70904 -0.69392 -0.68749 -0.67610 -0.67421 -0.65730 -0.63953 -0.61432 -0.60774 -0.58677 -0.56761 -0.55373 -0.54553 -0.53542 -0.52833 -0.51145 -0.48938 -0.47643 -0.46545 -0.44998 -0.44926 -0.43789 -0.41589 -0.41454 -0.41342 -0.41292 -0.40395 -0.39697 -0.39566 -0.38507 -0.38144 -0.37569 -0.37181 -0.37112 -0.36931 -0.36300 -0.35744 -0.35423 -0.34655 -0.34184 -0.34174 -0.33198 -0.32879 -0.32667 -0.31392 -0.31241 -0.31099 -0.30767 -0.30692 -0.29752 -0.29065 -0.27666 -0.27326 -0.25273 -0.24550 -0.22656 -0.21536 -0.18862 -0.17418 -0.16145 -0.15733 -0.05059 -0.03191 -0.02006 -0.01812 0.01201 0.05581 0.06723 0.06818 0.06841 0.07702 0.08716 0.09254 0.09700 0.09967 0.10183 0.10907 0.11110 0.11646 0.11745 0.12023 0.12582 0.13801 0.14253 0.14583 0.14817 0.15455 0.15638 0.16055 0.16602 0.16622 0.16790 0.17038 0.17111 0.17614 0.18114 0.18294 0.18460 0.18887 0.19671 0.19730 0.20013 0.20590 0.20748 0.21639 0.22081 0.23023 0.23256 0.23426 0.23877 0.24353 0.24628 0.25268 0.26090 0.26973 0.27209 0.27895 0.28071 0.28255 0.28558 0.28909 0.29120 0.29438 0.30075 0.30126 0.30773 0.31307 0.31820 0.31968 0.32111 0.32632 0.33254 0.33575 0.33847 0.34346 0.34700 0.35006 0.35368 0.35897 0.36988 0.37585 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5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 1 6.3776 3.0391 -0.1453 7.0662 -136.8988 -141.3017 -151.9711 -9.5032 0.7098 -0.6997 6.4917 2.0888 -8.5805 -9.5032 0.7098 -0.6997 198.4553 50.0083 -0.8629 -88.2991 164.3266 -8.6724 26.2115 -0.0228 -4.1685 7.1022 -15564.9532 -3542.4547 -845.0220 -519.9395 57.4642 -465.5008 -35.1061 25.7716 -3.7323 -3175.7822 -2872.1377 -811.0402 -19.2760 23.2332 -65.6719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:20,21,25,26,9,10,14,15,12,13,24,22,17,18,7,19,6,5,23,11,16,8,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2C3C3CC3CCC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s6;s3;s2;s2;s8;s5;s5;s6s12;s6s13;s4s11;s8;s11;s4s17;s9;s10;s16;s1s18;s22s23;s19;s1;s7;s7;s9;s9;s10;s10;s3;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2992266 0.0761962 0.0650975 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= 296 296 297 297 297 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16833 LenP2D= 50456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.13D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 297 297 297 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1092.10204703611 -1092.25545574969 -0.153408713581 -1092.48890556082 -0.233449811129 -1092.02136208506 0.467543475756 -1092.48638749623 -0.465025411174 -1092.54421457317 -0.057827076936 -1092.54445185249 -0.000237279325 -1092.54451197681 -0.000060124318 -1092.54451702793 -0.000005051123 -1092.54460474776 -0.000087719822 -1092.54461253519 -0.000007787429 -1092.54461088168 0.000001653504 -1092.54461282240 -0.000001940718 -1092.54461287891 -0.000000056510 -1092.54461288103 -0.000000002117 -1092.54461288121 -0.000000000187 -1092.54461288130 -0.000000000081 -1092.54461288 17 1.087757744719e+03 -6.812124703340e+03 2.496288631686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50914495e+00 1.19566398e+00 -5.71489396e-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 52 53 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007017821 0.005620320 -0.000313488 0.011315268 0.006056019 -0.000383867 0.002870884 -0.011294777 0.000654632 -0.010832694 0.005256626 -0.000382850 0.011144117 0.005177149 -0.000237098 -0.008107252 -0.009034635 0.000501331 -0.011147624 0.000918824 -0.000103994 0.006594681 0.015677331 -0.000936804 -0.001186861 -0.008922671 -0.002765910 -0.007495442 0.004119950 0.003226380 0.010409176 -0.001997138 0.000186943 0.005704820 0.003489084 0.002097616 0.005705048 0.003411404 -0.002385403 -0.004820154 -0.002508499 0.005028035 -0.005133682 -0.002165624 -0.004917615 -0.017722636 -0.006665579 0.000283833 -0.005171571 -0.002857788 0.000147842 0.001833967 -0.018826393 0.001134637 0.000550641 0.001630257 -0.000109110 -0.002413382 0.004514847 0.003615218 0.002073269 -0.004567247 -0.003741744 -0.000928844 -0.021147053 0.001212167 0.002582940 0.003872920 -0.000157242 0.005425184 0.016179387 -0.000936945 -0.008497045 -0.008132306 0.000459001 0.012648551 0.004543153 -0.000194896 0.000184806 0.002775127 0.002111922 0.000214506 0.002598773 -0.002404251 0.002816982 0.003455193 -0.005076566 -0.004522190 0.000039217 -0.000621872 0.004528558 0.000101821 0.004935064 -0.002738369 -0.003542000 0.000902151 0.001370003 0.000753045 -0.000001666 0.000644092 0.001495335 0.003923324 0.001541474 -0.000661932 -0.003952878 -0.001899855 -0.001153791 0.003129233 -0.001778226 -0.001670072 -0.002973122 0.005587988 -0.005579357 0.000351257 0.002570764 0.005821915 -0.000330821 0.002681934 0.002989625 -0.004937251 -0.004124115 -0.001579202 0.000654790 0.003962078 0.001598639 0.006091445 0.004157046 0.000335773 0.004758705 -0.003853905 -0.002314677 -0.000514307 0.003491466 0.002004701 -0.006345115 -0.000447254 -0.001934307 0.000110748 -0.003851604 0.003700501 -0.000206256 0.003264798 -0.003682125 0.003857035 0.003275111 -0.004140748 -0.003375805 0.000526584 0.003905245 -0.000234364 -0.005338649 0.006450550 -0.000410022 -0.007374124 0.003237497 0.005073898 -0.007309078 0.002647696 -0.005495945 0.021147053 0.005373228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.55377359912 -1092.55380863481 -0.000035035694 -1092.55380797401 0.000000660804 -1092.55380886565 -0.000000891640 -1092.55380887601 -0.000000010361 -1092.55380888423 -0.000000008222 -1092.55380888494 -0.000000000714 -1092.55380888497 -0.000000000022 -1092.55380888496 0.000000000009 -1092.55380888 9 1.086953873782e+03 -6.771200779440e+03 2.476257326505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 -18.785413 -14.020080 -14.011567 -13.960685 -9.956759 -9.948465 -9.946700 -9.945920 -9.940043 -9.940014 -9.934239 -9.922126 -9.918250 -9.908971 -9.903961 -9.903662 -9.903382 -9.901163 -9.898787 -9.898396 -9.896778 -9.894603 -9.894469 -9.893910 -9.883191 -9.871159 -0.960239 -0.868999 -0.858981 -0.832877 -0.770173 -0.759064 -0.715779 -0.706726 -0.691937 -0.684253 -0.671184 -0.668547 -0.656046 -0.636860 -0.616208 -0.608657 -0.586398 -0.568406 -0.553920 -0.544308 -0.536329 -0.526522 -0.510806 -0.486801 -0.474606 -0.464562 -0.449139 -0.447906 -0.439021 -0.413820 -0.412492 -0.411156 -0.407349 -0.404494 -0.397924 -0.394828 -0.383848 -0.382223 -0.375093 -0.370574 -0.369889 -0.365596 -0.360529 -0.357959 -0.355334 -0.346994 -0.339460 -0.338436 -0.332914 -0.328419 -0.324182 -0.317965 -0.315620 -0.310007 -0.307955 -0.304944 -0.297434 -0.291571 -0.277698 -0.273797 -0.252108 -0.244892 -0.223997 -0.213719 -0.190681 -0.179268 -0.164149 -0.159151 -0.054523 -0.035372 -0.024322 -0.022272 0.009597 0.048592 0.062480 0.065815 0.069114 0.073949 0.085140 0.090295 0.094332 0.098103 0.101847 0.107802 0.108672 0.114876 0.117362 0.123108 0.125044 0.138085 0.139630 0.142891 0.146041 0.149658 0.153889 0.159315 0.160430 0.162093 0.164107 0.166810 0.169004 0.172495 0.172842 0.181451 0.181499 0.182543 0.192364 0.195362 0.195694 0.202201 0.205258 0.209534 0.216290 0.230084 0.232978 0.235032 0.235838 0.238044 0.245166 0.248455 0.252723 0.266841 0.270178 0.275243 0.277337 0.280890 0.282493 0.287285 0.289228 0.292168 0.294077 0.298559 0.301570 0.310817 0.310955 0.315480 0.317700 0.325709 0.328678 0.333703 0.337937 0.340759 0.345870 0.347432 0.350689 0.357951 0.366375 0.370101 0.375939 0.381876 0.384927 0.385386 0.395007 0.396410 0.400443 0.406907 0.411877 0.416035 0.418007 0.423044 0.426320 0.429276 0.431179 0.440883 0.441933 0.444217 0.445925 0.454506 0.458987 0.466000 0.474933 0.478612 0.485084 0.491396 0.502700 0.506778 0.531783 0.539491 0.545418 0.566119 0.568797 0.570615 0.584121 0.587535 0.600148 0.610795 0.638274 0.639108 0.647246 0.659478 0.664137 0.674603 0.680489 0.689106 0.708143 0.712034 0.728339 0.732752 0.743905 0.770785 0.785005 0.793587 0.800504 0.822522 0.826245 0.833355 0.862661 0.868817 0.874330 0.877176 0.891883 0.916266 0.926636 0.941544 0.941767 0.959064 0.971664 0.987215 0.990807 0.995101 1.004521 1.013286 1.021180 1.033558 1.038962 1.048691 1.060874 1.066101 1.075578 1.080976 1.082420 1.085140 1.090290 1.092624 1.095830 1.107396 1.112582 1.124055 1.126218 1.140288 1.147197 1.154144 1.157891 1.184218 1.197605 1.212479 1.221836 1.229037 1.286176 1.302466 1.316024 1.357579 1.363850 1.371017 1.418604 1.444661 1.459624 1.478917 1.503096 1.546490 1.576556 1.798095 22.294254 22.341675 22.499200 22.509907 22.517356 22.525305 22.562691 22.577493 22.578589 22.579583 22.611084 22.622764 22.637608 22.646220 22.655807 22.676534 22.705580 22.729135 22.747973 22.766429 22.799698 22.805425 31.546644 31.563273 31.594639 41.566095 29.116601 22.046890 22.045751 22.045775 15.956500 15.957383 15.958371 15.955662 15.959052 15.959286 15.957862 15.955953 15.953733 15.952945 15.954607 15.954129 15.955517 15.954464 15.954451 15.954520 15.953269 15.957162 15.957147 15.953994 15.953247 15.955471 2.536496 1.795505 1.799622 1.832793 1.523217 1.600474 1.607043 1.396919 1.637211 1.643936 1.596808 1.620527 1.586876 1.544447 1.573707 1.652301 1.372232 1.517430 1.532754 1.425579 1.594148 1.570723 1.408787 1.266197 1.203930 1.662053 1.263716 1.296132 1.439213 1.220367 1.143452 1.296985 1.151243 1.443719 1.089703 1.340231 1.182192 1.348547 1.247085 1.313611 1.149421 1.138243 1.389055 1.150244 1.191672 1.436727 1.011219 1.164521 1.161022 1.437246 1.105554 1.209063 1.192066 1.165592 1.428387 1.265039 1.636836 1.390660 1.296647 2.057737 1.321964 1.545761 1.130434 1.262100 1.559629 1.887006 1.607186 1.628249 1.513020 1.365934 1.586554 1.621553 1.696432 1.887819 1.723143 1.373629 1.184666 1.123136 1.412235 1.093261 1.166147 1.165942 1.252715 1.493781 1.246483 1.257162 1.283052 1.308093 1.276173 1.322931 1.079879 1.226372 1.461327 1.482583 1.049097 1.331713 1.162909 1.330734 1.181143 1.349904 1.233620 1.184693 1.252517 1.378952 1.349203 1.331786 1.523052 1.398765 1.129786 1.485055 1.085630 1.113507 1.450645 1.408072 1.366525 1.123662 1.295071 1.789179 1.124060 1.324118 1.811919 1.351195 1.381747 1.601449 1.628655 1.347221 1.483327 1.337486 1.575711 1.367549 1.795760 1.387677 1.784174 1.675692 1.823328 1.694986 1.655745 1.565091 1.627965 1.705554 1.533529 1.767996 1.681491 1.550598 1.491525 1.692413 1.879001 1.605129 2.233326 1.960525 2.108591 1.908474 1.995897 1.534516 2.169303 1.946242 2.252887 2.338897 1.949021 1.851427 1.949930 2.098949 1.684128 2.262199 1.935526 2.161415 1.849291 1.972471 2.002161 1.688225 1.737939 1.801755 2.004717 2.435090 1.992260 2.334195 1.951568 1.651083 2.020079 2.681519 2.578060 2.358134 2.363260 2.466215 2.140855 2.205994 2.971364 3.252118 2.670496 2.182596 2.078582 2.356080 2.443121 2.149528 2.060929 2.101274 2.352239 2.247830 2.357227 2.362236 2.406808 2.671484 2.533355 2.414854 2.273469 2.419800 2.763529 2.763973 2.884133 2.918212 2.932240 2.887589 2.849145 2.865885 2.890007 2.870390 2.954149 3.039570 2.731589 2.867396 2.822742 2.908666 2.658086 2.953978 2.951631 2.497510 2.832874 2.824608 2.749117 2.563886 2.562388 2.644650 2.716760 2.735393 2.918652 2.619676 2.659254 2.656213 2.785073 2.711381 2.689934 2.736700 2.757396 2.904138 2.873131 2.840568 2.709728 2.591326 2.790969 2.663178 2.826154 2.890786 2.772301 2.892976 2.961544 2.782031 3.222244 3.312290 3.642044 3.860176 4.023606 5.376799 57.411037 57.409079 57.410622 57.406880 57.390489 57.409047 57.413325 57.414764 57.404395 57.406944 57.379703 57.399110 57.382982 57.407091 57.389288 57.387432 57.400087 57.398922 57.400644 57.390771 57.382692 57.381294 80.070885 80.070281 80.068462 105.841351 1.086953873782D+03 PT8819.700S Fri Dec 1 19:30:26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S 1.13228 0.85939 0.94279 0.89255 1.16469 0.96983 1.31563 0.36192 0.14636 0.47972 1.15910 0.83117 0.80573 0.73202 0.99272 1.17014 0.92789 0.11752 0.36950 0.06724 1.15910 0.83118 0.81420 0.74101 0.94887 0.96436 1.20374 0.11630 0.17770 0.49020 1.15972 0.83031 0.88248 0.75543 1.14321 0.92285 0.87262 0.28775 -0.09863 0.29564 1.17440 0.81407 0.76787 0.30115 0.82703 0.79741 0.95256 -0.05363 0.13553 -0.19246 1.17427 0.81396 0.74402 0.40277 0.88432 0.82837 0.91664 -0.09006 0.15433 -0.23429 1.17429 0.81416 0.72723 0.71544 0.83620 0.85220 0.95679 0.07786 0.12151 0.22372 1.17438 0.81392 0.76800 0.27785 0.84602 0.95657 0.77785 -0.04781 -0.13606 0.18617 1.17433 0.81428 0.73294 0.63911 0.89962 0.90037 0.82757 0.17315 0.10765 0.11816 1.17433 0.81428 0.73292 0.63922 0.90196 0.90590 0.81983 0.14915 0.13656 0.11143 1.17426 0.81378 0.74804 0.44779 0.91923 0.91210 0.80736 -0.19733 -0.17130 0.23026 1.17427 0.81406 0.74501 0.51616 0.90400 0.83841 0.91384 0.12691 0.23317 0.11601 1.17427 0.81406 0.74501 0.51649 0.90798 0.83266 0.91557 0.10509 0.24913 0.12176 1.17437 0.81396 0.75142 0.54885 0.89933 0.79012 0.93545 0.13665 0.21633 0.16035 1.17437 0.81396 0.75142 0.54856 0.89865 0.79147 0.93483 0.13138 0.22763 0.15329 1.17433 0.81382 0.76090 0.40771 0.91879 0.88276 0.79533 0.05556 0.08339 0.21973 1.17421 0.81405 0.73802 0.54801 0.92148 0.91723 0.83898 0.07184 0.15794 0.30023 1.17424 0.81399 0.74089 0.55809 0.93152 0.91750 0.81457 0.19035 0.10137 0.26275 1.17441 0.81397 0.76781 0.35945 0.90524 0.90580 0.74962 0.10019 -0.12244 0.21215 1.17422 0.81435 0.72794 0.66767 0.92988 0.87393 0.91973 0.23150 0.12447 0.20881 1.17422 0.81435 0.72801 0.66757 0.90967 0.89452 0.91898 0.19601 0.16203 0.20718 1.17438 0.81396 0.75448 0.55068 0.94739 0.92349 0.74584 0.18016 0.02236 0.22511 1.17442 0.81390 0.77508 0.31991 0.94546 0.78783 0.81807 -0.07181 -0.05761 0.19725 1.17428 0.81407 0.74700 0.52667 0.90543 0.94886 0.80289 0.07206 0.08120 0.28256 1.17417 0.81426 0.72666 0.71298 0.93763 0.88796 0.92083 0.26248 0.16795 0.20580 1.17432 0.81428 0.75136 0.67868 0.88140 0.80055 0.97141 0.15526 0.12868 0.18467 0.51119 0.26935 0.51122 0.26936 0.51285 0.26990 0.51358 0.26733 0.51283 0.27000 0.51362 0.26712 0.49682 0.17642 0.52123 0.25081 0.52121 0.25083 0.51899 0.24239 0.51897 0.24228 0.52181 0.22821 0.51882 0.25837 0.51381 0.26592 0.51226 0.24367 0.51324 0.26874 0.51376 0.26587 0.51228 0.24390 0.51332 0.26913 0.51342 0.22555 0.51910 0.23367 0.51154 0.26497 0.51153 0.26495 0.50754 0.24008 0.51460 0.24416 0.51745 0.26054 0.51744 0.26051 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265161 -0.173023 -0.446647 -0.051376 0.476067 0.405680 -0.499400 0.383108 -0.387190 -0.385574 0.315820 -0.381847 -0.382006 -0.426833 -0.425562 -0.112316 -0.482000 -0.505267 0.133789 -0.672520 -0.672546 -0.337847 0.297493 -0.355029 -0.810726 -0.540620 0.219456 0.219422 0.217244 0.219091 0.217172 0.219261 0.326754 0.227967 0.227958 0.238629 0.238745 0.249982 0.222811 0.220268 0.244073 0.218020 0.220361 0.243821 0.217549 0.261024 0.247231 0.223495 0.223515 0.252386 0.241239 0.222007 0.222052 0.00000 -9.94846 -9.94670 -9.94592 -9.94004 -9.94001 -9.93424 -9.92213 -9.91825 -9.90897 -9.90396 -9.90366 -9.90338 -9.90116 -9.89879 -9.89840 -9.89678 -9.89460 -9.89447 -9.89391 -9.88319 -9.87116 -0.96024 -0.86900 -0.85898 -0.83288 -0.77017 -0.75906 -0.71578 -0.70673 -0.69194 -0.68425 -0.67118 -0.66855 -0.65605 -0.63686 -0.61621 -0.60866 -0.58640 -0.56841 -0.55392 -0.54431 -0.53633 -0.52652 -0.51081 -0.48680 -0.47461 -0.46456 -0.44914 -0.44791 -0.43902 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0.37594 0.38188 0.38493 0.38539 0.39501 0.39641 0.40044 0.40691 0.41188 0.41603 0.41801 0.42304 0.42632 0.42928 0.43118 0.44088 0.44193 0.44422 0.44593 0.45451 0.45899 0.46600 0.47493 0.47861 0.48508 0.49140 0.50270 0.50678 0.53178 0.53949 0.54542 0.56612 0.56880 0.57061 0.58412 0.58754 0.60015 0.61080 0.63827 0.63911 0.64725 0.65948 0.66414 0.67460 0.68049 0.68911 0.70814 0.71203 0.72834 0.73275 0.74390 0.77078 0.78501 0.79359 0.80050 0.82252 0.82625 0.83335 0.86266 0.86882 0.87433 0.87718 0.89188 0.91627 0.92664 0.94154 0.94177 0.95906 0.97166 0.98722 0.99081 0.99510 1.00452 1.01329 1.02118 1.03356 1.03896 1.04869 1.06087 1.06610 1.07558 1.08098 1.08242 1.08514 1.09029 1.09262 1.09583 1.10740 1.11258 1.12405 1.12622 1.14029 1.14720 1.15414 1.15789 1.18422 1.19760 1.21248 1.22184 1.22904 1.28618 1.30247 1.31602 1.35758 1.36385 1.37102 1.41860 1.44466 1.45962 1.47892 1.50310 1.54649 1.57656 1.79809 22.29425 22.34167 22.49920 22.50991 22.51736 22.52531 22.56269 22.57749 22.57859 22.57958 22.61108 22.62276 22.63761 22.64622 22.65581 22.67653 22.70558 22.72914 22.74797 22.76643 22.79970 22.80543 31.54664 31.56327 31.59464 41.56610 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 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 -18.78541 -14.02008 -14.01157 -13.96068 -9.95676 -9.94846 -9.94670 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0.81407 0.73716 0.56083 0.91593 0.90756 0.83577 0.06914 0.15253 0.30195 1.17427 0.81402 0.74018 0.57318 0.92524 0.91113 0.81121 0.19045 0.09240 0.26601 1.17445 0.81398 0.76694 0.37939 0.89705 0.89885 0.74632 0.09563 -0.11742 0.21123 1.17426 0.81437 0.72650 0.67981 0.92614 0.87451 0.90453 0.22939 0.14172 0.19087 1.17426 0.81437 0.72655 0.67949 0.90833 0.89320 0.90339 0.20584 0.16831 0.18787 1.17440 0.81397 0.75387 0.56105 0.94495 0.91521 0.74674 0.17712 0.02383 0.22934 1.17446 0.81395 0.77263 0.34005 0.93910 0.77551 0.81501 -0.07107 -0.05111 0.19859 1.17432 0.81410 0.74646 0.54312 0.90246 0.93628 0.79680 0.07058 0.08855 0.28481 1.17420 0.81428 0.72568 0.72113 0.93650 0.87790 0.91621 0.25701 0.16713 0.20894 1.17435 0.81432 0.74810 0.68538 0.86078 0.81305 0.96091 0.15213 0.13938 0.18836 0.51238 0.26586 0.51333 0.26368 0.51587 0.26070 0.51653 0.26254 0.51599 0.25992 0.51646 0.26212 0.49544 0.17795 0.51825 0.25442 0.51828 0.25444 0.51656 0.25334 0.51608 0.24756 0.51722 0.24150 0.51478 0.26633 0.51011 0.27253 0.51056 0.24972 0.50899 0.27680 0.51019 0.27290 0.51047 0.25023 0.50897 0.27650 0.51263 0.22970 0.51579 0.24224 0.50802 0.26988 0.50821 0.27029 0.50765 0.24143 0.51328 0.24466 0.51196 0.26777 0.51195 0.26780 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272238 -0.159237 -0.434414 -0.059586 0.447875 0.391129 -0.498987 0.375331 -0.397237 -0.398646 0.323846 -0.371218 -0.371078 -0.433570 -0.402220 -0.102806 -0.469183 -0.498080 0.133594 -0.662097 -0.661605 -0.340485 0.292889 -0.357475 -0.798981 -0.536752 0.221762 0.222983 0.223430 0.220923 0.224089 0.221421 0.326614 0.227333 0.227282 0.230100 0.236353 0.241280 0.218890 0.217364 0.239717 0.214206 0.216915 0.239303 0.214535 0.257665 0.241973 0.222099 0.221497 0.250912 0.242056 0.220278 0.220250 0.00000 2.52590552e+00 1.14173006e+00 -4.30945486e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4202 2.9020 -0.1095 7.0465 -135.4365 -142.0463 -152.3125 -10.0106 1.5513 -3.1217 7.8286 1.2188 -9.0474 -10.0106 1.5513 -3.1217 210.4597 51.4987 0.1076 -92.3689 171.5903 -10.4418 27.5858 -0.6586 -7.7721 8.9839 -15881.4657 -3496.9508 -964.6667 -540.5348 9.6752 -490.6586 34.2110 -88.1962 86.2932 -3229.6875 -2970.0208 -829.1366 -41.3918 -0.3790 -63.0370 0 -1092.5538089 5.097E-9 1.193E-5 5.8203571,0.9061804,-6.7265375,-7.4426123,1.1533692,-2.3209391 C01 [X(C22H27N3O1)] 2.5259055 1.1417301 -0.0430945 @ 0.000001889 -0.000000170 0.000012137 0.000016035 -0.000006905 0.000005867 0.000010587 0.000024709 -0.000035997 0.000009917 0.000023611 -0.000005865 -0.000031479 -0.000036272 -0.000006620 -0.000004248 -0.000008109 -0.000017051 0.000013676 -0.000010963 0.000006573 -0.000042748 -0.000012334 0.000012171 0.000002250 0.000015898 -0.000003888 -0.000008460 -0.000019811 -0.000006738 0.000006507 0.000010032 -0.000004284 -0.000008423 0.000006128 0.000008011 0.000028711 0.000024646 0.000001736 0.000011869 0.000003357 0.000017352 -0.000006203 -0.000003759 0.000001919 0.000002258 -0.000036659 -0.000002288 0.000015696 0.000006171 0.000006982 0.000007030 0.000022202 0.000003106 -0.000021453 -0.000036185 0.000000232 0.000000192 -0.000006707 -0.000002833 -0.000009519 0.000026786 0.000019037 -0.000016608 0.000002482 0.000000073 0.000012291 -0.000010632 -0.000002555 -0.000010481 -0.000021282 0.000003389 0.000019916 0.000036170 0.000003431 -0.000017962 -0.000000648 -0.000005577 0.000002823 0.000004272 0.000001694 0.000004984 -0.000005631 0.000002040 0.000009279 0.000014016 -0.000000191 0.000004526 -0.000006094 0.000002681 -0.000004306 0.000006073 -0.000007375 -0.000005827 0.000007729 0.000003639 -0.000001652 0.000002335 0.000019990 -0.000005170 0.000009498 -0.000002357 0.000010701 0.000017363 -0.000009391 -0.000004580 -0.000000288 -0.000001713 -0.000000274 -0.000000472 -0.000000227 0.000009924 -0.000000280 -0.000002413 0.000001620 -0.000010876 -0.000006886 -0.000003007 0.000007492 0.000000963 -0.000004973 0.000000248 0.000005713 0.000002216 -0.000002245 -0.000001480 0.000003364 0.000000929 -0.000002279 -0.000002426 -0.000002531 -0.000000934 -0.000000258 0.000004041 -0.000005513 0.000000484 -0.000005392 -0.000000457 0.000002230 0.000002397 0.000001816 0.000004950 -0.000009814 -0.000004433 -0.000003884 -0.000009026 -0.000009202 -0.000002470 -0.000008296 -0.000001463 0.000001431 -0.000005022 0.000003053 -0.000000113 -0.000000826 0.000007103 -0.000000834 -0.000001356 -0.000000696 322.2548999999998 AuxInfo=1/0/N:20,21,25,26,9,10,14,15,12,13,24,22,17,18,7,19,6,5,23,11,16,8,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2C3C3CC3CCC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s6;s3;s2;s2;s8;s5;s5;s6s12;s6s13;s4s11;s8;s11;s4s17;s9;s10;s16;s1s18;s22s23;s19;s1;s7;s7;s9;s9;s10;s10;s3;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000224872 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:20,21,25,26,9,10,14,15,12,13,24,22,17,18,7,19,6,5,23,11,16,8,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2C3C3CC3CCC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s6;s3;s2;s2;s8;s5;s5;s6s12;s6s13;s4s11;s8;s11;s4s17;s9;s10;s16;s1s18;s22s23;s19;s1;s7;s7;s9;s9;s10;s10;s3;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8996.inp" -scrdir="/scratch/" chk=000224872-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224872 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000117 0.000042 0.091988 0.023765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.4357894079 314 732 314 94 94 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 53 53 53 1.00e+00 60 F C22H27N3O 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 0 322.2548999999998 AuxInfo=1/0/N:20,21,25,26,9,10,14,15,12,13,24,22,17,18,7,19,6,5,23,11,16,8,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2C3C3CC3CCC3C3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s6;s3;s2;s2;s8;s5;s5;s6s12;s6s13;s4s11;s8;s11;s4s17;s9;s10;s16;s1s18;s22s23;s19;s1;s7;s7;s9;s9;s10;s10;s3;s12;s13;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2992266 0.0761962 0.0650975 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= 22155 NPrTT= 112255 LenC2= 16833 LenP2D= 50456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.13D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 298 298 298 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1092.13327883916 -1092.27455144892 -0.141272609760 -1092.49138636228 -0.216834913362 -1091.93199679692 0.559389565367 -1092.48209303089 -0.550096233976 -1092.55330582911 -0.071212798216 -1092.55354161002 -0.000235780911 -1092.55361905102 -0.000077441003 -1092.55362844598 -0.000009394956 -1092.55375510531 -0.000126659335 -1092.55376324771 -0.000008142402 -1092.55376193078 0.000001316932 -1092.55376349300 -0.000001562220 -1092.55376353196 -0.000000038955 -1092.55376353391 -0.000000001952 -1092.55376353402 -0.000000000112 -1092.55376353405 -0.000000000028 -1092.55376353 17 1.086954055962e+03 -6.771201099348e+03 2.476257490444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 8.20D+02 1.70D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 3.01D+02 2.87D+00. 159 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 9.52D-01 8.97D-02. 159 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.29D-04 2.23D-03. 97 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.55D-08 2.18D-05. 12 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 6.25D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.14D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 747 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.100 -21.534 307.918 3.165 5.335 185.853 655.085 -61.832 573.363 13.481 21.947 335.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8753.700S Fri Dec 1 20:07:09 2017 -18.78542 -14.02005 -14.01155 -13.96068 -9.95676 -9.94846 -9.94670 -9.94592 -9.94004 -9.94001 -9.93423 -9.92212 -9.91826 -9.90897 -9.90396 -9.90367 -9.90339 -9.90117 -9.89879 -9.89840 -9.89678 -9.89460 -9.89447 -9.89391 -9.88319 -9.87116 -0.96024 -0.86899 -0.85897 -0.83288 -0.77018 -0.75906 -0.71578 -0.70672 -0.69194 -0.68425 -0.67118 -0.66855 -0.65605 -0.63686 -0.61621 -0.60866 -0.58640 -0.56840 -0.55392 -0.54431 -0.53633 -0.52652 -0.51080 -0.48680 -0.47461 -0.46456 -0.44914 -0.44790 -0.43902 -0.41382 -0.41249 -0.41116 -0.40735 -0.40450 -0.39792 -0.39483 -0.38384 -0.38222 -0.37509 -0.37057 -0.36989 -0.36559 -0.36053 -0.35796 -0.35534 -0.34699 -0.33946 -0.33843 -0.33292 -0.32842 -0.32418 -0.31797 -0.31562 -0.31001 -0.30795 -0.30494 -0.29743 -0.29157 -0.27770 -0.27380 -0.25211 -0.24489 -0.22400 -0.21372 -0.19068 -0.17927 -0.16414 -0.15915 -0.05452 -0.03537 -0.02432 -0.02227 0.00960 0.04859 0.06248 0.06582 0.06911 0.07396 0.08515 0.09032 0.09434 0.09812 0.10185 0.10781 0.10869 0.11487 0.11736 0.12311 0.12504 0.13809 0.13963 0.14289 0.14604 0.14966 0.15389 0.15931 0.16043 0.16209 0.16410 0.16680 0.16900 0.17250 0.17284 0.18145 0.18150 0.18255 0.19236 0.19536 0.19569 0.20219 0.20526 0.20952 0.21628 0.23006 0.23299 0.23503 0.23585 0.23803 0.24521 0.24845 0.25272 0.26681 0.27014 0.27523 0.27734 0.28089 0.28249 0.28727 0.28923 0.29217 0.29408 0.29854 0.30155 0.31082 0.31096 0.31547 0.31770 0.32569 0.32867 0.33370 0.33793 0.34077 0.34587 0.34742 0.35068 0.35795 0.36635 0.37010 0.37595 0.38187 0.38495 0.38538 0.39501 0.39642 0.40045 0.40691 0.41189 0.41604 0.41801 0.42308 0.42633 0.42930 0.43119 0.44092 0.44193 0.44422 0.44594 0.45451 0.45900 0.46603 0.47494 0.47864 0.48509 0.49140 0.50270 0.50679 0.53179 0.53951 0.54541 0.56612 0.56879 0.57061 0.58413 0.58754 0.60018 0.61083 0.63828 0.63911 0.64725 0.65947 0.66415 0.67460 0.68049 0.68907 0.70813 0.71202 0.72839 0.73277 0.74391 0.77081 0.78502 0.79358 0.80050 0.82251 0.82625 0.83335 0.86267 0.86883 0.87434 0.87718 0.89188 0.91627 0.92664 0.94156 0.94177 0.95907 0.97167 0.98722 0.99080 0.99507 1.00451 1.01328 1.02118 1.03353 1.03893 1.04869 1.06088 1.06610 1.07559 1.08097 1.08241 1.08515 1.09027 1.09263 1.09581 1.10739 1.11258 1.12405 1.12622 1.14031 1.14718 1.15413 1.15788 1.18421 1.19757 1.21239 1.22183 1.22903 1.28615 1.30246 1.31603 1.35759 1.36384 1.37097 1.41861 1.44467 1.45962 1.47893 1.50309 1.54650 1.57658 1.79812 22.29425 22.34167 22.49920 22.50991 22.51735 22.52531 22.56269 22.57749 22.57859 22.57958 22.61109 22.62277 22.63761 22.64622 22.65580 22.67654 22.70558 22.72913 22.74797 22.76643 22.79970 22.80542 31.54666 31.56330 31.59464 41.56609 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272231 -0.159313 -0.434327 -0.059584 0.448024 0.390980 -0.498886 0.375211 -0.397156 -0.398571 0.323765 -0.371147 -0.371202 -0.433476 -0.402275 -0.102873 -0.469186 -0.497982 0.133689 -0.662151 -0.661538 -0.340441 0.292792 -0.357387 -0.799029 -0.536714 0.221751 0.222947 0.223409 0.220894 0.224072 0.221385 0.326601 0.227328 0.227274 0.230086 0.236369 0.241285 0.218875 0.217371 0.239735 0.214225 0.216896 0.239282 0.214520 0.257667 0.241944 0.222111 0.221510 0.250921 0.242041 0.220269 0.220238 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 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.272231 -0.159313 -0.107726 -0.059584 0.448024 0.390980 -0.054188 0.375211 0.047147 0.046887 0.323765 -0.143819 -0.143928 -0.203390 -0.165906 -0.102873 -0.227900 -0.279107 0.133689 0.009180 0.009160 -0.082775 0.292792 -0.115444 -0.104486 0.145834 0.00000 -2.55731284e+00 1.07093753e+00 4.09014223e-05 3.84100075e+02 -2.15340156e+01 3.07917844e+02 3.16544301e+00 5.33533475e+00 1.85853336e+02 -17.2228 -3.9146 0.0001 0.0004 0.0008 2.6772 6.2142 18.2488 19.8649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.8177 17.9313 19.7979 52.5916 56.4517 60.1467 64.8738 72.3512 86.5698 99.1367 103.1905 111.8881 151.1640 174.0978 176.7421 191.1096 199.6551 206.3614 214.6499 252.4203 255.9277 257.6809 288.9317 312.4428 323.9479 344.1624 367.7865 378.9323 392.7670 393.8738 421.6684 427.5083 450.6814 481.7298 503.6867 508.9163 524.3678 533.7450 547.5718 558.0735 595.3065 616.2500 621.9959 637.3068 675.8854 681.1645 713.3056 736.4697 769.2340 781.1428 784.0808 800.9957 806.7177 810.1849 825.7659 834.5687 845.3073 855.7320 888.0757 891.2326 920.1537 936.2729 951.9618 961.1654 971.6796 981.9946 991.4793 998.8362 1010.4782 1013.4595 1040.3521 1043.3000 1072.2977 1077.6564 1094.0661 1112.2609 1114.6133 1129.9720 1133.4759 1159.6718 1161.5165 1196.8298 1200.6748 1203.5251 1205.2704 1211.5051 1233.8673 1253.7999 1266.3469 1279.1321 1286.3103 1308.5472 1323.2669 1339.9332 1343.3844 1348.8955 1376.3283 1379.9771 1382.5244 1387.6982 1393.4165 1399.7176 1400.3649 1414.0823 1432.7666 1435.6348 1441.2711 1458.9816 1465.1334 1468.0046 1468.0920 1468.2713 1474.4869 1475.0408 1481.7807 1483.9243 1490.7489 1492.2554 1504.2392 1529.7223 1535.2321 1551.7293 1564.0365 1590.7582 1633.3120 1634.0313 2935.6363 2957.8972 2976.1036 2976.1965 2982.3855 2983.1235 2986.5364 2992.1686 3034.9803 3041.1217 3044.8041 3052.7014 3078.6445 3079.2258 3090.6455 3091.9056 3113.5393 3116.8216 3119.6013 3121.0513 3134.1377 3148.8438 3158.1777 3159.5960 3164.4677 3170.8374 3582.0211 3.4587 4.4337 4.6702 2.8886 1.8909 3.6884 2.5109 1.8659 2.7449 3.5584 3.7648 4.0930 4.0141 3.3238 3.4495 2.7711 1.3537 2.4076 1.1115 2.2651 2.8585 1.5056 3.0825 2.9809 4.4601 2.3312 1.7467 3.1418 3.6884 3.3013 3.1478 3.7699 2.4253 4.6455 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23.9809 26.8979 10.9278 4.2400 24.7137 28.2988 12.1454 17.5480 48.9405 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.07 0.01 0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 -0.01 0.07 0.00 0.00 0.02 0.06 0.11 -0.03 -0.05 -0.09 0.02 0.00 0.00 -0.01 0.06 0.09 0.01 -0.05 -0.10 0.04 0.06 0.08 0.03 -0.05 -0.10 0.06 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.11 0.17 0.08 -0.12 -0.16 -0.12 0.00 0.01 -0.04 -0.01 0.00 -0.05 0.00 0.01 -0.06 0.01 0.00 0.04 -0.01 0.00 -0.09 0.00 0.01 0.09 0.00 -0.04 0.09 0.08 0.16 -0.09 0.05 0.09 -0.08 -0.08 -0.16 0.10 -0.02 -0.06 0.05 -0.01 -0.01 0.05 0.10 0.17 0.00 -0.10 -0.18 0.04 0.10 0.15 0.03 -0.10 -0.18 0.07 0.00 -0.01 0.06 0.00 0.00 -0.02 0.10 0.13 0.14 0.13 0.19 0.13 0.15 0.25 0.05 -0.09 -0.09 -0.22 -0.15 -0.19 -0.15 -0.17 -0.23 -0.11 0.00 0.01 -0.05 -0.01 0.01 -0.08 0.00 -0.01 0.05 0.02 0.01 0.05 0.01 0.01 0.03 -0.01 0.00 -0.10 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