Gaussian 09 GINC-KIMIK2063 CBGUSER 000271943 EM64L-G09RevD.01 15-Mar-2018 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 344.2802999999997 0 1 AuxInfo=1/0/N:9,7,5,28,4,26,27,25,24,21,22,23,6,19,17,16,18,10,11,14,8,13,12,15,20,2,3,1/E:(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,28.1/rA:54O1N2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s2s8;;s12;s10;s12;s12;s13;s15;s13;s1s3s15;s17s18;s14;s14;s16;s19s24;s22;s23;s26s27;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s16;s17;s18;s19;s21;s22;s23;s24;s3;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14756.inp" -scrdir="/scratch/" chk=000271943.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 000271943 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 26 26 27 27 28 20 3 11 20 50 5 6 29 30 7 31 32 8 33 34 9 35 36 10 11 37 38 39 14 40 41 13 15 16 17 19 22 23 18 20 24 42 21 43 21 44 25 45 46 26 47 27 48 25 49 51 28 52 28 53 54 1.2037 1.3695 1.3028 1.4315 1.0281 1.5339 1.5364 1.1071 1.1074 1.5352 1.1072 1.1075 1.5024 1.11 1.1134 1.5272 1.1076 1.1075 1.3427 1.4878 1.0961 1.096 1.0954 1.4735 1.0925 1.0985 1.4206 1.433 1.432 1.4309 1.4319 1.4039 1.4042 1.3758 1.5031 1.3719 1.0912 1.3728 1.0905 1.4233 1.0918 1.3717 1.0895 1.0896 1.3973 1.0875 1.3969 1.0886 1.4261 1.0901 1.0893 1.3986 1.0886 1.3989 1.0888 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 20 5 5 5 6 6 29 4 4 4 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 10 7 7 7 37 37 38 8 8 14 2 2 8 13 13 15 12 12 17 10 10 22 12 12 18 12 12 24 13 13 21 15 15 21 13 13 25 1 1 3 17 17 18 14 14 26 14 14 27 16 16 25 19 19 24 22 22 28 23 23 28 26 26 27 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 50 50 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 11 11 37 38 39 38 39 39 14 40 40 8 41 41 15 16 16 17 19 19 22 23 23 18 20 20 24 42 42 21 43 43 21 44 44 25 45 45 3 15 15 18 46 46 26 47 47 27 48 48 25 49 49 24 51 51 28 52 52 28 53 53 27 54 54 119.287 118.7364 121.7845 119.4781 111.1955 109.9521 110.0527 109.7455 109.5644 106.2063 111.4469 109.989 109.9284 109.8016 109.8351 105.6795 111.0084 109.8894 110.1463 110.6645 109.5823 105.4048 111.6633 109.8518 109.8634 109.7004 109.6943 105.9045 124.4664 116.767 118.7594 111.5807 111.5823 111.2338 107.3053 107.4619 107.4489 124.6233 121.7166 113.6575 118.1749 126.9042 114.9189 118.3481 119.0462 122.6051 119.5181 119.2267 121.2548 119.8693 120.2641 119.8524 121.0959 119.8794 118.9954 120.4195 119.1157 120.4586 120.621 118.6174 120.7611 120.1413 120.9523 118.9055 120.4784 118.6155 120.9058 124.1296 125.4971 110.3706 120.2688 121.026 118.7049 119.8785 119.9057 120.2152 119.8961 119.7923 120.3116 120.5495 120.7533 118.6965 120.2761 120.9814 118.7418 120.2593 119.8136 119.9271 120.2454 119.8105 119.944 119.8681 120.0742 120.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 11 11 3 3 2 2 50 50 6 6 6 29 29 29 30 30 30 5 5 5 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 33 33 34 34 5 5 5 35 35 35 36 36 36 6 6 11 11 6 6 10 10 8 8 40 40 15 15 16 16 13 13 16 16 13 13 15 15 12 12 19 19 12 12 17 17 10 10 23 23 10 10 22 22 12 12 20 20 12 12 18 18 12 12 42 42 13 13 43 43 15 15 44 44 13 13 45 45 14 14 47 47 14 14 48 48 16 16 49 49 22 22 52 52 23 23 53 53 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 3 3 11 11 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 20 50 8 41 1 15 1 15 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 14 40 14 40 2 41 2 41 22 23 22 23 17 19 17 19 18 20 18 20 24 42 24 42 21 43 21 43 25 45 25 45 26 47 26 47 27 48 27 48 21 44 21 44 1 3 1 3 25 49 25 49 18 46 18 46 17 46 17 46 24 51 24 51 28 52 28 52 28 53 28 53 19 51 19 51 27 54 27 54 26 54 26 54 179.7777 -0.5852 -179.574 -0.1276 0.0539 -179.376 -179.5918 0.9784 179.7008 57.6822 -58.2799 -58.5456 179.4358 63.4736 58.1075 -63.9111 -179.8733 179.2468 -58.0055 57.6922 57.373 -179.8793 -64.1816 -58.8755 63.8722 179.5699 179.847 -58.2119 57.9056 -58.0261 63.915 -179.9675 57.7739 179.715 -64.1675 103.571 -75.4379 -18.7275 162.2636 -134.5447 46.4464 -59.9782 60.0527 -179.9705 177.9936 -61.9755 58.0013 62.0605 -177.9086 -57.9318 0.5201 179.888 179.5107 -1.1214 -47.9347 132.5534 132.9974 -46.5146 -103.2547 78.1175 77.3324 -101.2955 0.6155 -179.6109 -179.1016 0.672 -1.0101 -179.0176 178.6963 0.6888 -0.5201 178.5787 179.7754 -1.1258 0.0336 179.7664 -179.7353 -0.0024 -0.3211 179.8795 179.4485 -0.351 -178.758 1.5099 -0.1244 -179.8566 178.6376 -1.2874 0.0095 -179.9155 0.7405 -178.9187 178.7653 -0.8939 98.3293 -82.2504 -79.72 99.7003 0.0063 179.704 -179.0803 0.6174 -0.3229 179.4679 179.95 -0.2592 -0.0633 -179.8589 179.6029 -0.1927 -0.1956 -179.8979 179.5992 -0.1031 0.1582 -179.8359 179.8895 -0.1046 0.0724 -179.9455 179.9971 -0.0209 0.3582 -179.933 -179.3456 0.3632 -0.0764 179.9299 179.9177 -0.0761 -0.0393 179.9544 179.9786 -0.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 18333 LenP2D= 54612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.23D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00253 0.00294 0.00306 0.00413 0.00415 0.00665 0.01057 0.01366 0.01470 0.01528 0.01639 0.01713 0.01713 0.01744 0.01822 0.01827 0.01948 0.01981 0.01998 0.02022 0.02051 0.02061 0.02082 0.02099 0.02101 0.02105 0.02106 0.02113 0.02117 0.02120 0.02128 0.02162 0.02227 0.02257 0.02278 0.02540 0.02837 0.02997 0.03459 0.03493 0.03590 0.04204 0.04541 0.04787 0.04811 0.04826 0.04850 0.05487 0.05547 0.05576 0.08140 0.08363 0.08381 0.09264 0.12040 0.12224 0.12233 0.12814 0.15606 0.15869 0.15952 0.15991 0.15996 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16003 0.16012 0.16029 0.16050 0.16081 0.16250 0.20351 0.21730 0.21847 0.21914 0.21964 0.21999 0.22010 0.22072 0.22154 0.22416 0.22628 0.22944 0.23467 0.23498 0.24018 0.24431 0.24450 0.24666 0.24929 0.25053 0.27020 0.28799 0.29007 0.29155 0.29684 0.29846 0.30713 0.32164 0.32389 0.32605 0.32803 0.32857 0.32858 0.32875 0.32884 0.32965 0.33221 0.33931 0.33951 0.34120 0.34185 0.34310 0.34609 0.34630 0.34755 0.34792 0.34817 0.34861 0.34880 0.34904 0.34953 0.34972 0.35062 0.35102 0.35548 0.37546 0.38906 0.39756 0.39900 0.40303 0.40890 0.41278 0.41477 0.42346 0.42881 0.43097 0.43637 0.45666 0.45747 0.46454 0.47038 0.48028 0.48668 0.49700 0.50681 0.51749 0.59282 0.66651 0.98529 RFO step: Lambda=-9.78659876D-08. 1 2 3 0.00145689 0.00000116 0.00000000 0.00000060 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 D132 D133 D134 2.38003 2.61420 2.49807 2.66514 1.95128 2.91892 2.94275 2.08843 2.09544 2.92086 2.09915 2.09724 2.87409 2.08104 2.09157 2.91816 2.09664 2.09524 2.61565 2.76872 2.09069 2.09138 2.08961 2.78781 2.08462 2.09972 2.74669 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-0.00040 0.00103 0.00126 0.00099 0.00121 0.00018 0.00007 0.00028 0.00016 -0.00021 -0.00031 -0.00031 -0.00041 -0.00012 -0.00022 -0.00002 -0.00012 -0.00006 0.00003 0.00006 0.00015 -0.00010 0.00003 -0.00022 -0.00009 0.00005 0.00002 -0.00017 -0.00019 -0.00010 -0.00002 0.00013 0.00021 0.00011 0.00004 0.00020 0.00013 0.00089 0.00098 0.00080 0.00088 0.00002 -0.00009 0.00011 0.00001 -0.00005 -0.00010 -0.00014 -0.00020 0.00002 0.00007 0.00010 0.00015 -0.00001 0.00002 -0.00014 -0.00011 0.00009 0.00005 0.00011 0.00008 -0.00002 0.00005 -0.00010 -0.00003 0.00005 0.00002 0.00016 0.00012 0.00003 0.00001 0.00006 0.00004 -0.00006 -0.00004 -0.00013 -0.00011 2.38032 2.61416 2.49813 2.66506 1.95130 2.91893 2.94276 2.08841 2.09545 2.92083 2.09916 2.09724 2.87415 2.08105 2.09158 2.91817 2.09663 2.09525 2.61566 2.76869 2.09068 2.09137 2.08959 2.78779 2.08459 2.09973 2.74676 2.73656 2.71931 2.70820 2.71122 2.69742 2.69639 2.65188 2.85744 2.64051 2.06868 2.63784 2.07198 2.69319 2.06882 2.63641 2.07220 2.06897 2.66355 2.07353 2.66566 2.06732 2.70224 2.07029 2.06963 2.67364 2.07069 2.67364 2.07088 2.07031 2.03788 2.11190 2.10695 2.06284 1.95219 1.90906 1.91325 1.90376 1.90749 1.87652 1.97186 1.91363 1.90418 1.90666 1.90516 1.85892 1.96433 1.88535 1.88190 1.93697 1.90694 1.88596 1.97053 1.90683 1.90266 1.91235 1.91143 1.85654 2.20739 2.04929 2.02539 1.93528 1.93761 1.94650 1.87873 1.88130 1.88172 2.28254 2.02201 1.97841 2.11281 2.12936 2.04074 2.06451 2.05831 2.15943 2.08931 2.08501 2.10864 2.06117 2.16661 2.05378 2.09370 2.17041 2.01903 2.11403 2.08684 2.08128 2.10662 2.07295 2.10349 2.11618 2.06597 2.10100 2.11244 2.06929 2.10138 2.15151 2.14487 1.98455 2.09386 2.10273 2.08653 2.11874 2.07616 2.08819 2.11007 2.09070 2.08117 2.10554 2.09061 2.08691 2.08967 2.10200 2.09129 2.09601 2.09154 2.09562 2.10408 2.08616 2.09287 2.08296 2.10012 2.09999 3.08926 0.00736 -3.12750 -0.01201 -0.07471 3.13712 3.00867 -0.06269 -3.13632 1.01574 -1.01389 -1.02524 3.12682 1.09719 1.02823 -1.10290 -3.13253 -3.12985 -0.98533 1.04890 1.03918 -3.09947 -1.06525 -1.00789 1.13664 -3.11232 3.14092 -1.00966 1.01247 -1.00723 1.12538 -3.13568 1.01905 -3.13153 -1.10940 1.84698 -1.24156 -0.26832 2.92632 -2.34623 0.84842 -1.04441 1.04319 -3.14114 3.10927 -1.08631 1.01254 1.07910 -3.11649 -1.01764 0.12025 -2.99694 -3.07376 0.09223 -0.08456 3.08186 3.10450 -0.01226 -2.59467 0.60960 0.52301 -2.55590 0.03109 -3.13302 -3.06578 0.05329 -0.06942 3.08357 3.02467 -0.10553 -0.04420 3.04812 -3.13845 -0.04613 0.02039 -3.13782 -3.09837 0.02660 -0.02242 3.13236 3.09640 -0.03200 -3.12430 0.03294 -0.04129 3.11595 3.11116 0.02347 0.03201 -3.05569 0.05763 -3.09303 -3.09440 0.03813 2.40673 -0.80479 -0.72390 2.34776 0.00332 3.12808 -3.08915 0.03560 -0.03420 3.11969 3.12431 -0.00499 -0.00512 3.12429 -3.13747 -0.00806 -0.01931 -3.13809 3.10885 -0.00993 0.02068 -3.12746 -3.13666 -0.00162 -0.00233 -3.13006 3.08566 -0.04207 0.02933 -3.13493 -3.09546 0.02346 0.01023 3.13508 -3.12480 0.00006 -0.01931 3.13902 3.10837 -0.01648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000016 0.007395 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180820e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 26 26 27 27 28 20 3 11 20 50 5 6 29 30 7 31 32 8 33 34 9 35 36 10 11 37 38 39 14 40 41 13 15 16 17 19 22 23 18 20 24 42 21 43 21 44 25 45 46 26 47 27 48 25 49 51 28 52 28 53 54 1.2595 1.3834 1.3219 1.4103 1.0326 1.5446 1.5572 1.1051 1.1089 1.5457 1.1108 1.1098 1.5209 1.1012 1.1068 1.5442 1.1095 1.1088 1.3841 1.4651 1.1063 1.1067 1.1058 1.4752 1.1031 1.1111 1.4535 1.4481 1.439 1.4332 1.4347 1.4274 1.4269 1.4032 1.5122 1.3973 1.0947 1.3958 1.0964 1.4253 1.0948 1.3951 1.0966 1.0949 1.4095 1.0973 1.4106 1.094 1.43 1.0956 1.0952 1.4148 1.0958 1.4148 1.0959 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 2 2 20 5 5 5 6 6 29 4 4 4 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 10 7 7 7 37 37 38 8 8 14 2 2 8 13 13 15 12 12 17 10 10 22 12 12 18 12 12 24 13 13 21 15 15 21 13 13 25 1 1 3 17 17 18 14 14 26 14 14 27 16 16 25 19 19 24 22 22 28 23 23 28 26 26 27 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 50 50 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 11 11 37 38 39 38 39 39 14 40 40 8 41 41 15 16 16 17 19 19 22 23 23 18 20 20 24 42 42 21 43 43 21 44 44 25 45 45 3 15 15 18 46 46 26 47 47 27 48 48 25 49 49 24 51 51 28 52 52 28 53 53 27 54 54 116.7673 121.0002 120.7212 118.1926 111.8535 109.382 109.6199 109.073 109.2947 107.5163 112.9785 109.6402 109.1038 109.2454 109.1568 106.5088 112.5396 108.0269 107.8202 110.997 109.2585 108.0503 112.9059 109.2535 109.0119 109.5687 109.517 106.3717 126.4934 117.4014 116.0404 110.8858 111.0174 111.5259 107.6433 107.7881 107.8135 130.799 115.8459 113.3426 121.0529 122.0109 116.9202 118.2867 117.9346 123.7253 119.7098 119.4639 120.8137 118.0966 124.1399 117.6713 119.9628 124.3427 115.6915 121.1227 119.5699 119.2483 120.6997 118.7701 120.5232 121.2481 118.3883 120.3616 121.0316 118.5597 120.4044 123.2802 122.8979 113.6926 119.968 120.4821 119.5461 121.3953 118.9566 119.6421 120.8996 119.7895 119.24 120.6403 119.7853 119.5675 119.7285 120.4402 119.8184 120.0937 119.8369 120.0683 120.554 119.5288 119.9125 119.3438 120.3267 120.3225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 11 11 3 3 2 2 50 50 6 6 6 29 29 29 30 30 30 5 5 5 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 33 33 34 34 5 5 5 35 35 35 36 36 36 6 6 11 11 6 6 10 10 8 8 40 40 15 15 16 16 13 13 16 16 13 13 15 15 12 12 19 19 12 12 17 17 10 10 23 23 10 10 22 22 12 12 20 20 12 12 18 18 12 12 42 42 13 13 43 43 15 15 44 44 13 13 45 45 14 14 47 47 14 14 48 48 16 16 49 49 22 22 52 52 23 23 53 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 3 3 11 11 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 20 50 8 41 1 15 1 15 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 14 40 14 40 2 41 2 41 22 23 22 23 17 19 17 19 18 20 18 20 24 42 24 42 21 43 21 43 25 45 25 45 26 47 26 47 27 48 27 48 21 44 21 44 1 3 1 3 25 49 25 49 18 46 18 46 17 46 17 46 24 51 24 51 28 52 28 52 28 53 28 53 19 51 19 51 27 54 27 54 26 54 26 176.9821 0.4148 -179.194 -0.6926 -4.2637 179.7658 172.3882 -3.5823 -179.6654 58.2302 -58.0593 -58.7135 179.182 62.8925 58.9407 -63.1638 -179.4532 -179.3298 -56.4386 60.1052 59.5393 -177.5695 -61.0257 -57.7483 65.1429 -178.3133 179.9703 -57.839 58.0189 -57.7039 64.4867 -179.6554 58.3941 -179.4152 -63.5573 105.7166 -71.2269 -15.4933 167.5632 -134.5488 48.5077 -59.8621 59.7505 -179.995 178.1243 -62.263 57.9914 61.8047 -178.5827 -58.3282 6.9061 -171.6987 -176.114 5.2812 -4.8388 176.5862 177.8957 -0.6792 -148.7229 34.8554 29.9095 -146.5121 1.7711 -179.5123 -175.6723 3.0443 -3.9657 176.693 173.3185 -6.0229 -2.5258 174.6566 -179.8188 -2.6365 1.1716 -179.786 -177.5272 1.5151 -1.279 179.4693 177.4231 -1.8286 -179.0121 1.8858 -2.356 178.5419 178.262 1.3457 1.8263 -175.0901 3.2956 -177.2195 -177.308 2.177 137.8445 -46.1675 -41.5222 134.4658 0.1893 179.2307 -177.0019 2.0394 -1.9569 178.7511 179.0176 -0.2744 -0.2945 179.0042 -179.7693 -0.4707 -1.106 -179.8008 178.132 -0.5628 1.18 -179.1935 -179.724 -0.0974 -0.1321 -179.342 176.8009 -2.409 1.6778 -179.6193 -177.3657 1.3373 0.5846 179.6267 -179.0411 0.0011 -1.1028 179.855 178.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.2802999999997 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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 1 0.9937 0.9224 -4.4938 4.6939 -139.0161 -158.0092 -171.0462 5.1870 -9.5709 4.2930 17.0077 -1.9854 -15.0224 5.1870 -9.5709 4.2930 132.8210 9.8473 -68.4292 89.9709 33.6696 -52.9234 -20.8918 11.2421 -9.8929 17.8533 -17587.6636 -4471.3336 -1146.7391 182.7899 -443.0394 147.4687 -232.7332 -134.3579 -306.2920 -4010.1159 -3400.2047 -878.7062 117.8931 -47.7608 -34.0183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:9,7,5,28,4,26,27,25,24,21,22,23,6,19,17,16,18,10,11,14,8,13,12,15,20,2,3,1/E:(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,28.1/rA:54O1N2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s2s8;;s12;s10;s12;s12;s13;s15;s13;s1s3s15;s17s18;s14;s14;s16;s19s24;s22;s23;s26s27;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s16;s17;s18;s19;s21;s22;s23;s24;s3;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2382002 0.0660237 0.0580237 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= 309 310 311 311 313 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 18240 LenP2D= 54190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.39D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 311 311 311 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1150.85838163778 -1150.83229113204 0.026090505738 -1151.19682979999 -0.364538667951 -1151.15048644619 0.046343353802 -1151.35043851831 -0.199952072119 -1151.38126150592 -0.030822987616 -1151.38300461561 -0.001743109689 -1151.38406312682 -0.001058511206 -1151.38410967147 -0.000046544654 -1151.38411315846 -0.000003486989 -1151.38432154384 -0.000208385374 -1151.38433555024 -0.000014006406 -1151.38433300207 0.000002548168 -1151.38433589392 -0.000002891848 -1151.38433597070 -0.000000076780 -1151.38433597186 -0.000000001161 -1151.38433597208 -0.000000000217 -1151.38433597205 0.000000000024 -1151.38433597 18 1.146634907526e+03 -7.228331745756e+03 2.654532182311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. 3.90938893e-01 3.62917180e-01 -1.76798750e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019492090 -0.023267881 0.068020477 -0.000136823 -0.005622094 0.001397927 0.007332795 -0.002898701 0.009288902 -0.000417901 -0.001400591 0.002182573 0.001259680 -0.000328986 -0.004039667 -0.003895029 0.001564238 0.013896203 -0.000239953 -0.000600816 0.000053447 0.019399081 -0.006338397 0.005747743 -0.000322511 -0.005229118 -0.002205556 -0.010348251 0.013065363 -0.009404117 -0.015312747 0.000336866 0.001894962 -0.010950878 -0.002064196 0.002406648 0.015588825 0.002934315 -0.004950267 0.005659678 0.000312097 0.000591111 -0.007622151 -0.010830707 -0.000675465 -0.010631827 0.009671483 0.009142430 0.009144213 -0.010176726 -0.008861662 0.006583549 0.013907328 0.004820592 0.006814390 0.014330306 0.004289917 0.010302750 0.024309606 -0.072224240 -0.004862383 0.013332232 0.008922338 0.000221713 0.000124989 -0.004363464 0.001788925 0.000777213 0.004863858 0.006014590 -0.013318189 -0.008947002 -0.004177530 -0.015391099 -0.005842692 -0.006900338 -0.002316228 -0.008291644 -0.004927101 0.001902426 0.009858309 -0.009834070 -0.000268898 0.001581517 0.001533774 -0.000659258 0.000168306 -0.001435588 0.000010971 -0.000043953 -0.001899361 0.000540819 -0.000575511 0.001885199 -0.000080570 0.000152617 0.001280693 -0.000597930 -0.003709379 0.000728703 0.000221519 -0.005117606 -0.001046527 0.000942370 -0.000224407 0.001414765 0.000614691 0.000258752 0.004661913 -0.000739020 0.004753065 -0.006206298 0.001080962 0.002423730 -0.000105036 -0.006004670 -0.004085714 0.006878675 0.002302342 -0.004328708 0.008510450 0.005137996 -0.003782754 -0.002752603 -0.000826060 0.000790369 0.003741573 0.000833225 -0.001160689 -0.002478003 0.000479865 0.001274486 0.004451494 0.000906908 -0.001326986 0.002369080 0.003088292 0.000399684 0.002696647 -0.000796557 -0.004962248 0.003447120 0.001055889 0.003040037 -0.002201335 -0.003034717 -0.000420204 0.002634280 0.001720083 -0.001776592 0.002903012 -0.002271232 -0.002291289 -0.003307808 -0.001193074 -0.003843397 -0.002081729 0.000856432 0.004481912 -0.005661699 -0.000105112 0.000753301 0.072224240 0.010112327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.41297114348 -1151.41300418861 -0.000033045132 -1151.41300310114 0.000001087473 -1151.41308095727 -0.000077856135 -1151.41309295066 -0.000011993387 -1151.41308351029 0.000009440370 -1151.41309343461 -0.000009924321 -1151.41309394835 -0.000000513739 -1151.41309394889 -0.000000000546 -1151.41309394903 -0.000000000139 -1151.41309394907 -0.000000000035 -1151.41309395 11 1.145420543121e+03 -7.185709131718e+03 2.633873257351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. (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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0.002347 0.019818 0.036427 0.053003 0.082012 0.088121 0.091207 0.096914 0.099873 0.102094 0.105939 0.112960 0.116024 0.120797 0.123953 0.124364 0.127424 0.131802 0.135269 0.137083 0.138883 0.140691 0.146508 0.149193 0.157732 0.163366 0.168759 0.178087 0.182397 0.184462 0.188484 0.190047 0.191790 0.197307 0.200021 0.204641 0.211741 0.213708 0.215538 0.218432 0.219752 0.225189 0.234718 0.235605 0.242697 0.245880 0.248223 0.249857 0.255074 0.259367 0.263878 0.265654 0.270783 0.277400 0.282540 0.283206 0.286895 0.290386 0.292538 0.299208 0.305672 0.314782 0.319162 0.322024 0.325349 0.327511 0.331654 0.333493 0.334484 0.341447 0.343854 0.346536 0.349923 0.356187 0.359255 0.361107 0.363550 0.367106 0.370495 0.373459 0.377894 0.381800 0.384360 0.386836 0.391854 0.392696 0.395043 0.399656 0.402833 0.407925 0.410445 0.417584 0.420517 0.424038 0.427285 0.431750 0.436186 0.441253 0.445487 0.449777 0.452746 0.455012 0.464309 0.469338 0.473869 0.482623 0.489677 0.495993 0.501567 0.512882 0.518040 0.526014 0.527587 0.544196 0.553265 0.555837 0.560101 0.571347 0.584293 0.587337 0.594586 0.607795 0.616877 0.619597 0.622261 0.631157 0.640558 0.648239 0.660253 0.671902 0.678955 0.682031 0.694846 0.701921 0.716175 0.729881 0.752714 0.758290 0.763492 0.772023 0.783113 0.812611 0.835613 0.852352 0.861329 0.872841 0.885558 0.900693 0.913902 0.922818 0.931073 0.936268 0.943836 0.953248 0.956622 0.967794 0.969239 0.975551 0.986004 0.988861 0.992352 1.002711 1.023488 1.026611 1.038099 1.042420 1.065148 1.075883 1.078247 1.093136 1.103612 1.110288 1.119118 1.120163 1.123169 1.157045 1.160210 1.171851 1.177929 1.193827 1.197279 1.219439 1.222926 1.226998 1.252011 1.254579 1.260389 1.290060 1.299675 1.334047 1.354449 1.386083 1.423535 1.433972 1.464804 1.481078 1.511952 1.555631 1.700160 22.257805 22.329696 22.459841 22.464408 22.525189 22.532784 22.545886 22.552646 22.558585 22.575484 22.603187 22.605622 22.613778 22.651146 22.658915 22.660890 22.673423 22.685683 22.693423 22.702166 22.713937 22.753220 22.761150 22.774487 22.780298 31.431309 31.534237 41.558692 29.117192 22.044919 22.046404 15.956109 15.953151 15.953804 15.953543 15.953038 15.955498 15.955109 15.954615 15.955092 15.954173 15.955759 15.954174 15.954740 15.954997 15.954023 15.955610 15.955494 15.956026 15.954966 15.954786 15.956170 15.958870 15.957894 15.958243 15.957752 2.240260 2.407448 1.533660 1.749268 1.607533 1.521622 1.580715 1.645481 1.385087 1.574799 1.641000 1.610041 1.644860 1.463786 1.656511 1.454599 1.573048 1.507402 1.515804 1.469104 1.522293 1.550651 1.419384 1.228966 1.337498 1.187889 1.415861 1.340451 1.216726 1.241413 1.265083 1.362259 1.307661 1.271285 1.062641 1.317584 1.204415 1.357668 1.438002 1.232791 1.254703 1.170332 1.356811 1.120674 1.267139 1.769287 1.137963 1.450196 1.111408 1.237119 1.270159 1.225073 1.397487 1.426924 1.408671 1.326045 1.150319 1.335409 1.191849 1.221458 1.214984 1.240729 1.031404 1.351666 1.542191 1.470725 1.510477 1.139715 1.636989 2.026409 1.561252 1.587352 1.523346 1.445813 1.650676 1.373652 1.582119 1.908901 1.562072 1.617455 1.348777 1.761542 1.151051 1.371258 1.247400 1.086137 1.260486 1.154538 1.308758 1.431376 1.126981 1.204701 1.372666 1.358285 1.234813 1.176242 1.228577 1.125191 1.525482 1.458793 1.365927 1.305542 1.340880 1.297054 1.457361 1.103982 1.142290 1.170446 1.293211 1.134998 1.211787 1.383238 1.168165 1.380067 1.165368 1.233562 1.178514 1.181395 1.382989 1.160651 1.325403 1.497195 1.278268 1.472448 1.284655 1.411145 1.323760 1.500610 1.583702 1.388848 1.509984 1.535527 1.457393 1.328979 1.464337 1.474413 1.643218 1.950345 1.549617 1.429189 1.415854 1.490055 1.475975 1.572353 1.551437 1.641230 1.788118 1.595810 1.559697 1.781409 1.846596 1.799330 1.741595 1.779688 1.586360 1.502268 1.497653 1.650033 1.544047 1.713535 1.861267 1.682364 1.890238 1.723336 1.679365 1.726050 2.054704 1.723852 2.118131 1.998637 2.241826 2.273172 1.836495 2.203391 1.997571 2.003621 1.902734 1.891244 2.149719 2.354053 1.958747 2.110250 1.873385 2.137584 2.033567 1.833654 2.305345 1.916250 1.905265 2.832939 2.435844 1.966359 2.008428 2.383964 2.453467 2.324189 2.146485 2.064621 2.089885 2.385444 2.801630 2.193494 3.331018 2.229197 2.067405 1.935877 2.327060 2.691623 2.510427 2.374845 2.431476 2.463319 2.212657 2.494672 2.289777 1.915426 2.436869 2.102635 2.530469 2.616163 2.618922 2.542425 3.045918 2.871178 2.875599 2.876320 2.887693 2.897495 2.942751 2.820068 2.917030 2.912665 2.978143 2.958869 3.022835 2.967104 2.874957 2.938413 2.937976 2.585193 2.993454 2.938384 2.890405 2.783888 2.917106 2.786632 2.576016 2.671685 2.828682 2.624301 2.754095 2.586866 2.609339 2.570629 2.624923 2.832253 2.678050 2.605047 3.119913 2.742296 2.888106 2.641957 2.731944 2.723442 2.740856 2.829186 2.752579 3.212611 2.938601 3.025540 2.895529 2.925466 2.902799 3.105985 3.734605 5.151463 57.412077 57.409893 57.410181 57.406818 57.405346 57.414050 57.407085 57.410746 57.400798 57.403575 57.402199 57.402434 57.408697 57.393700 57.399868 57.392043 57.392979 57.403668 57.379960 57.384914 57.398679 57.390674 57.395006 57.380406 57.377161 80.092575 80.048550 105.844263 1.145420543121D+03 PT14482.700S 2018-03-15T08:03:01.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 C 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 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 1.13246 0.85919 0.97915 0.82698 1.31266 1.00825 1.08436 0.39906 0.32762 0.21271 1.15987 0.83016 0.90345 0.74454 0.84876 0.89233 1.14160 -0.08169 0.25631 0.19548 1.15926 0.83102 0.83755 0.73094 0.91023 1.15979 1.00816 0.09836 0.45771 0.21191 1.17430 0.81417 0.72616 0.61581 0.91707 0.86153 0.88029 0.19723 0.05379 0.14578 1.17429 0.81424 0.72570 0.60544 0.91537 0.86413 0.88200 0.19539 0.03775 0.12929 1.17422 0.81410 0.71905 0.70777 0.93970 0.85672 0.89314 0.23452 0.07750 0.15165 1.17429 0.81427 0.72488 0.59994 0.91379 0.86269 0.88383 0.19287 0.04846 0.14832 1.17442 0.81388 0.76047 0.36724 0.89132 0.89801 0.79319 -0.11791 -0.13999 0.08963 1.17423 0.81434 0.72652 0.67311 0.91959 0.88785 0.91150 0.23098 0.16211 0.20945 1.17433 0.81394 0.74501 0.58101 0.90713 0.90976 0.81812 0.09581 0.19473 0.28435 1.17434 0.81406 0.76382 0.53284 0.90979 0.80029 0.89735 0.09107 0.25446 0.19141 1.17431 0.81373 0.75311 0.46543 0.90478 0.90087 0.81933 -0.13455 -0.00675 0.13858 1.17432 0.81377 0.75581 0.42968 0.90373 0.90198 0.81659 -0.25041 -0.03019 0.10610 1.17434 0.81388 0.75860 0.40388 0.91817 0.77543 0.91964 -0.13354 0.17771 -0.17627 1.17427 0.81376 0.75337 0.39980 0.89586 0.91101 0.82980 -0.05550 -0.00675 0.10769 1.17434 0.81395 0.75277 0.54744 0.92785 0.89230 0.81362 0.19794 0.05648 0.18529 1.17436 0.81397 0.75425 0.54874 0.92384 0.89227 0.81145 0.19616 0.11805 0.20782 1.17436 0.81401 0.75265 0.55365 0.90418 0.91016 0.81426 0.11094 0.14361 0.22816 1.17435 0.81397 0.75384 0.53894 0.92067 0.90227 0.80583 0.18968 0.12259 0.20220 1.17445 0.81385 0.78779 0.26812 0.90940 0.76132 0.84864 0.12976 0.16008 0.06711 1.17437 0.81411 0.75445 0.51227 0.89907 0.91681 0.81027 0.02612 0.15588 0.17265 1.17437 0.81400 0.75245 0.54074 0.92253 0.77507 0.92936 0.05312 0.24226 0.20384 1.17437 0.81399 0.75327 0.53655 0.93171 0.77228 0.92172 0.09937 0.23961 0.16095 1.17438 0.81409 0.75458 0.52484 0.89826 0.91824 0.80603 0.02446 0.16206 0.17755 1.17438 0.81412 0.75467 0.52501 0.89998 0.91227 0.81066 0.04605 0.09239 0.21410 1.17439 0.81412 0.75616 0.50734 0.92913 0.76476 0.92673 0.04442 0.23666 0.07075 1.17439 0.81412 0.75628 0.50650 0.92502 0.76310 0.93235 -0.00874 0.23389 0.12731 1.17438 0.81415 0.75500 0.52116 0.94290 0.76912 0.91013 0.14459 0.22876 -0.01217 0.51534 0.28355 0.51461 0.27732 0.51458 0.28682 0.51400 0.28996 0.51174 0.25641 0.50629 0.24793 0.51507 0.28728 0.51530 0.28895 0.51490 0.26992 0.51502 0.27031 0.51588 0.26700 0.51691 0.23517 0.51531 0.25741 0.51746 0.22326 0.51811 0.23722 0.51635 0.22642 0.51871 0.23844 0.51818 0.24549 0.51955 0.23713 0.51806 0.22710 0.51818 0.24771 0.49208 0.21015 0.51872 0.24659 0.51979 0.25095 0.51947 0.24949 0.51981 0.24798 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 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 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.142441 0.109189 -0.404907 -0.386127 -0.343591 -0.568356 -0.363324 0.469743 -0.709676 -0.524195 -0.429425 0.171169 0.378611 0.368154 0.176673 -0.361992 -0.440905 -0.405987 -0.424356 0.079461 -0.236000 -0.407729 -0.403820 -0.254471 -0.243631 -0.224439 -0.224224 -0.248029 0.201109 0.208068 0.198596 0.196044 0.231848 0.245784 0.197647 0.195747 0.215175 0.214669 0.217121 0.247920 0.227274 0.259286 0.244661 0.257232 0.242845 0.236335 0.243322 0.254840 0.234116 0.297771 0.234698 0.229262 0.231043 0.232212 0.00000 -9.93637 -9.93073 -9.92999 -9.92491 -9.92443 -9.92036 -9.92035 -9.91940 -9.91901 -9.91879 -9.91851 -9.91824 -9.91526 -9.91171 -9.91143 -9.91113 -9.91080 -9.91036 -9.88874 -9.87777 -9.87764 -9.87561 -9.87005 -0.96638 -0.92086 -0.81040 -0.79083 -0.78181 -0.75892 -0.73829 -0.71571 -0.70875 -0.68596 -0.68409 -0.67897 -0.66892 -0.65692 -0.61022 -0.60194 -0.58022 -0.56722 -0.56270 -0.55201 -0.54793 -0.53730 -0.52999 -0.50179 -0.50039 -0.48160 -0.46995 -0.46918 -0.45431 -0.45097 -0.43466 -0.42381 -0.41331 -0.41246 -0.40651 -0.39532 -0.39253 -0.38740 -0.38334 -0.37851 -0.37747 -0.36683 -0.36428 -0.36320 -0.36050 -0.35647 -0.35166 -0.34145 -0.33599 -0.32891 -0.32415 -0.31787 -0.30955 -0.30817 -0.30733 -0.30369 -0.30167 -0.29838 -0.27841 -0.27493 -0.27283 -0.26847 -0.26347 -0.25712 -0.23713 -0.23463 -0.23261 -0.23092 -0.21458 -0.20068 -0.18776 -0.09853 -0.08299 -0.05507 -0.04524 -0.04237 -0.02754 0.00235 0.01982 0.03643 0.05300 0.08201 0.08812 0.09121 0.09691 0.09987 0.10209 0.10594 0.11296 0.11602 0.12080 0.12395 0.12436 0.12742 0.13180 0.13527 0.13708 0.13888 0.14069 0.14651 0.14919 0.15773 0.16337 0.16876 0.17809 0.18240 0.18446 0.18848 0.19005 0.19179 0.19731 0.20002 0.20464 0.21174 0.21371 0.21554 0.21843 0.21975 0.22519 0.23472 0.23560 0.24270 0.24588 0.24822 0.24986 0.25507 0.25937 0.26388 0.26565 0.27078 0.27740 0.28254 0.28321 0.28690 0.29039 0.29254 0.29921 0.30567 0.31478 0.31916 0.32202 0.32535 0.32751 0.33165 0.33349 0.33448 0.34145 0.34385 0.34654 0.34992 0.35619 0.35925 0.36111 0.36355 0.36711 0.37049 0.37346 0.37789 0.38180 0.38436 0.38684 0.39185 0.39270 0.39504 0.39966 0.40283 0.40793 0.41045 0.41758 0.42052 0.42404 0.42729 0.43175 0.43619 0.44125 0.44549 0.44978 0.45275 0.45501 0.46431 0.46934 0.47387 0.48262 0.48968 0.49599 0.50157 0.51288 0.51804 0.52601 0.52759 0.54420 0.55327 0.55584 0.56010 0.57135 0.58429 0.58734 0.59459 0.60780 0.61688 0.61960 0.62226 0.63116 0.64056 0.64824 0.66025 0.67190 0.67896 0.68203 0.69485 0.70192 0.71617 0.72988 0.75271 0.75829 0.76349 0.77202 0.78311 0.81261 0.83561 0.85235 0.86133 0.87284 0.88556 0.90069 0.91390 0.92282 0.93107 0.93627 0.94384 0.95325 0.95662 0.96779 0.96924 0.97555 0.98600 0.98886 0.99235 1.00271 1.02349 1.02661 1.03810 1.04242 1.06515 1.07588 1.07825 1.09314 1.10361 1.11029 1.11912 1.12016 1.12317 1.15705 1.16021 1.17185 1.17793 1.19383 1.19728 1.21944 1.22293 1.22700 1.25201 1.25458 1.26039 1.29006 1.29968 1.33405 1.35445 1.38608 1.42353 1.43397 1.46480 1.48108 1.51195 1.55563 1.70016 22.25780 22.32970 22.45984 22.46441 22.52519 22.53278 22.54589 22.55265 22.55859 22.57548 22.60319 22.60562 22.61378 22.65115 22.65892 22.66089 22.67342 22.68568 22.69342 22.70217 22.71394 22.75322 22.76115 22.77449 22.78030 31.43131 31.53424 41.55869 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73935 -14.06677 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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 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 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 C 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 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 1.13254 0.85914 0.97802 0.85746 1.31324 1.02829 1.02793 0.42618 0.30600 0.28106 1.15990 0.83008 0.90142 0.78546 0.83308 1.01702 1.01204 -0.07859 0.23375 0.23181 1.15924 0.83102 0.83583 0.73483 0.91192 1.08084 1.08658 0.12043 0.32920 0.32559 1.17431 0.81419 0.72446 0.63052 0.92927 0.83602 0.88586 0.20778 0.04109 0.15605 1.17431 0.81425 0.72520 0.61377 0.90451 0.85882 0.88761 0.17231 0.03597 0.14981 1.17424 0.81410 0.71992 0.71002 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0.51459 0.28720 0.51340 0.28561 0.51554 0.21251 0.51530 0.24235 0.51168 0.21784 0.51548 0.24409 0.51518 0.24957 0.51621 0.25240 0.51731 0.24144 0.51568 0.25240 0.49088 0.20177 0.51560 0.25156 0.51615 0.25648 0.51596 0.25585 0.51572 0.25335 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 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 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.209864 0.074021 -0.415480 -0.399552 -0.336579 -0.518840 -0.361356 0.531039 -0.697867 -0.501408 -0.435360 0.189205 0.397003 0.430931 0.151785 -0.396230 -0.432843 -0.384664 -0.425234 0.106654 -0.238987 -0.384185 -0.388332 -0.251699 -0.244694 -0.242878 -0.244820 -0.241850 0.237323 0.197247 0.181522 0.197430 0.208664 0.229059 0.192143 0.202928 0.213789 0.207128 0.213921 0.198213 0.200995 0.271950 0.242346 0.270483 0.240425 0.235249 0.231388 0.241250 0.231925 0.307356 0.232847 0.227376 0.228191 0.230935 0.00000 3.05425038e-01 1.31744335e+00 -1.50829380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7763 3.3486 -3.8337 5.1491 -132.4285 -173.1512 -158.1576 6.4298 -3.9192 2.4515 22.1506 -18.5721 -3.5785 6.4298 -3.9192 2.4515 132.8230 27.0391 -21.9821 24.2564 101.8332 -4.6018 38.6927 41.5292 -6.1022 25.9403 -16730.1504 -3979.8079 -2262.3485 63.5261 -109.8136 59.9900 692.1202 -159.5799 666.1362 -4068.4608 -3220.7117 -1070.4026 159.7047 -12.4758 -40.9736 0 -1151.4130939 7.236E-9 3.356E-5 16.4684135,-13.8078907,-2.6605229,4.7803825,-2.9138389,1.8225937 C01 [X(C25H26N2O1)] 0.305425 1.3174433 -1.5082938 @ -0.000052887 -0.000127062 0.000149493 0.000030361 -0.000016000 0.000007418 -0.000035905 -0.000029546 0.000031325 -0.000000820 0.000000426 0.000003259 0.000002373 -0.000007520 0.000003674 -0.000025362 -0.000006695 0.000023182 -0.000001427 0.000006812 -0.000004816 0.000015166 -0.000000700 -0.000004081 -0.000003889 -0.000007296 0.000005186 -0.000008625 0.000031143 -0.000018835 -0.000013509 0.000017127 -0.000021551 -0.000002254 0.000007039 0.000032651 0.000041528 0.000016285 0.000009587 -0.000008324 -0.000048561 0.000068638 -0.000095308 -0.000045191 -0.000050390 -0.000004756 -0.000012334 -0.000020164 -0.000001765 -0.000013953 -0.000043315 0.000116451 0.000023107 0.000059122 -0.000008123 0.000000447 0.000011516 0.000108942 0.000187098 -0.000168578 -0.000073591 -0.000014702 0.000021578 -0.000023267 0.000011164 -0.000027911 0.000014809 0.000009745 -0.000030650 0.000012972 0.000005465 -0.000011136 -0.000018283 -0.000011939 0.000002046 0.000019394 0.000000591 -0.000009534 -0.000004532 0.000002864 -0.000016533 0.000000285 0.000000911 0.000013294 0.000005059 -0.000001863 -0.000001990 0.000001549 0.000005362 -0.000000520 -0.000002523 -0.000000016 0.000001843 -0.000000177 0.000002531 -0.000000090 -0.000000240 0.000003546 -0.000015998 0.000002760 0.000006423 -0.000007204 -0.000002474 0.000004261 0.000003215 -0.000000522 -0.000003733 -0.000001720 -0.000003696 0.000006756 0.000000855 -0.000000535 0.000001803 -0.000001544 -0.000000571 0.000006994 0.000002174 0.000000285 -0.000000447 0.000009755 0.000014258 -0.000005828 -0.000001083 0.000008324 -0.000000557 0.000002895 -0.000001758 0.000000613 0.000003732 -0.000028080 -0.000007851 -0.000009551 0.000000550 -0.000006065 -0.000005805 0.000006522 -0.000003651 -0.000004839 0.000004795 0.000003597 0.000001962 -0.000000297 0.000004644 0.000006300 -0.000002119 -0.000005451 0.000003751 0.000003173 0.000005163 -0.000005528 0.000006899 0.000000502 0.000003916 0.000004090 -0.000000216 -0.000001054 0.000002707 0.000004746 0.000000338 0.000002366 0.000000012 0.000001716 344.2802999999997 AuxInfo=1/0/N:9,7,5,28,4,26,27,25,24,21,22,23,6,19,17,16,18,10,11,14,8,13,12,15,20,2,3,1/E:(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,28.1/rA:54O1N2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s2s8;;s12;s10;s12;s12;s13;s15;s13;s1s3s15;s17s18;s14;s14;s16;s19s24;s22;s23;s26s27;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s16;s17;s18;s19;s21;s22;s23;s24;s3;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000271943 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C25H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2802999999997 0 1 AuxInfo=1/0/N:9,7,5,28,4,26,27,25,24,21,22,23,6,19,17,16,18,10,11,14,8,13,12,15,20,2,3,1/E:(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,28.1/rA:54O1N2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s2s8;;s12;s10;s12;s12;s13;s15;s13;s1s3s15;s17s18;s14;s14;s16;s19s24;s22;s23;s26s27;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s16;s17;s18;s19;s21;s22;s23;s24;s3;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20851.inp" -scrdir="/scratch/" chk=000271943-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271943 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000053 0.079477 0.023508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2255.0021848674 332 776 332 99 99 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 54 54 54 1.00e+00 60 F C25H26N2O 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 0 344.2802999999997 AuxInfo=1/0/N:9,7,5,28,4,26,27,25,24,21,22,23,6,19,17,16,18,10,11,14,8,13,12,15,20,2,3,1/E:(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,28.1/rA:54O1N2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s2s8;;s12;s10;s12;s12;s13;s15;s13;s1s3s15;s17s18;s14;s14;s16;s19s24;s22;s23;s26s27;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s16;s17;s18;s19;s21;s22;s23;s24;s3;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2382002 0.0660237 0.0580237 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= 24310 NPrTT= 123922 LenC2= 18240 LenP2D= 54190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.39D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 311 311 311 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1150.90145418971 -1150.72895766578 0.172496523932 -1151.17882895389 -0.449871288107 -1151.31992851409 -0.141099560207 -1151.40308431285 -0.083155798754 -1151.40868428400 -0.005599971156 -1151.41239916301 -0.003714879005 -1151.41279522311 -0.000396060098 -1151.41284466327 -0.000049440167 -1151.41300210978 -0.000157446510 -1151.41301202264 -0.000009912851 -1151.41300255635 0.000009466286 -1151.41301684185 -0.000014285502 -1151.41301742285 -0.000000580995 -1151.41301743742 -0.000000014574 -1151.41301743816 -0.000000000737 -1151.41301743828 -0.000000000125 -1151.41301743832 -0.000000000040 -1151.41301744 18 1.145421152094e+03 -7.185710512393e+03 2.633874157993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 600000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.68D+03 3.24D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.99D+02 3.60D+00. 162 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.18D+00 6.90D-02. 162 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 3.82D-04 1.48D-03. 101 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 8.43D-08 2.07D-05. 11 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.15D-11 1.93D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.76D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 763 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 545.586 48.742 264.747 -14.614 -63.377 247.590 949.124 138.542 532.084 -66.443 -205.103 511.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8521.900S 2018-03-15T08:38:42.000+01:00 -18.73934 -14.06675 -14.04339 -10.00841 -9.94514 -9.93636 -9.93071 -9.92998 -9.92491 -9.92442 -9.92035 -9.92034 -9.91939 -9.91901 -9.91878 -9.91850 -9.91822 -9.91526 -9.91170 -9.91142 -9.91112 -9.91079 -9.91034 -9.88874 -9.87777 -9.87765 -9.87561 -9.87006 -0.96637 -0.92085 -0.81039 -0.79082 -0.78181 -0.75891 -0.73828 -0.71570 -0.70876 -0.68596 -0.68408 -0.67897 -0.66892 -0.65692 -0.61021 -0.60194 -0.58021 -0.56722 -0.56269 -0.55201 -0.54792 -0.53729 -0.52999 -0.50179 -0.50039 -0.48159 -0.46994 -0.46918 -0.45430 -0.45096 -0.43465 -0.42380 -0.41331 -0.41245 -0.40651 -0.39531 -0.39253 -0.38739 -0.38333 -0.37851 -0.37747 -0.36682 -0.36427 -0.36320 -0.36050 -0.35646 -0.35166 -0.34144 -0.33598 -0.32891 -0.32414 -0.31786 -0.30955 -0.30816 -0.30733 -0.30369 -0.30166 -0.29837 -0.27841 -0.27493 -0.27283 -0.26847 -0.26347 -0.25712 -0.23713 -0.23463 -0.23261 -0.23092 -0.21457 -0.20067 -0.18776 -0.09853 -0.08298 -0.05506 -0.04524 -0.04237 -0.02753 0.00236 0.01983 0.03643 0.05302 0.08202 0.08814 0.09123 0.09693 0.09989 0.10212 0.10595 0.11298 0.11604 0.12081 0.12396 0.12438 0.12744 0.13182 0.13527 0.13709 0.13889 0.14070 0.14654 0.14920 0.15773 0.16337 0.16876 0.17809 0.18241 0.18447 0.18849 0.19007 0.19180 0.19732 0.20005 0.20468 0.21178 0.21374 0.21554 0.21845 0.21978 0.22520 0.23475 0.23561 0.24272 0.24588 0.24825 0.24991 0.25509 0.25943 0.26391 0.26571 0.27086 0.27743 0.28257 0.28326 0.28691 0.29045 0.29261 0.29923 0.30568 0.31483 0.31919 0.32203 0.32538 0.32759 0.33166 0.33352 0.33452 0.34145 0.34388 0.34654 0.34993 0.35619 0.35926 0.36113 0.36357 0.36715 0.37051 0.37344 0.37789 0.38179 0.38438 0.38687 0.39192 0.39275 0.39511 0.39967 0.40287 0.40795 0.41046 0.41760 0.42054 0.42409 0.42733 0.43177 0.43620 0.44125 0.44552 0.44980 0.45276 0.45504 0.46432 0.46937 0.47389 0.48265 0.48968 0.49601 0.50159 0.51289 0.51803 0.52603 0.52759 0.54420 0.55327 0.55584 0.56010 0.57137 0.58429 0.58736 0.59462 0.60780 0.61687 0.61960 0.62228 0.63116 0.64058 0.64825 0.66028 0.67189 0.67896 0.68203 0.69486 0.70193 0.71618 0.72984 0.75271 0.75829 0.76343 0.77201 0.78312 0.81261 0.83560 0.85238 0.86133 0.87284 0.88557 0.90070 0.91390 0.92283 0.93107 0.93629 0.94384 0.95328 0.95663 0.96781 0.96930 0.97556 0.98602 0.98888 0.99240 1.00273 1.02348 1.02662 1.03812 1.04245 1.06517 1.07591 1.07829 1.09314 1.10368 1.11031 1.11916 1.12024 1.12319 1.15705 1.16023 1.17186 1.17799 1.19385 1.19730 1.21944 1.22294 1.22702 1.25203 1.25461 1.26042 1.29008 1.29971 1.33403 1.35446 1.38607 1.42355 1.43400 1.46481 1.48109 1.51198 1.55565 1.70019 22.25782 22.32970 22.45985 22.46442 22.52520 22.53279 22.54589 22.55265 22.55860 22.57550 22.60320 22.60563 22.61378 22.65115 22.65892 22.66089 22.67343 22.68570 22.69342 22.70216 22.71395 22.75323 22.76115 22.77449 22.78031 31.43133 31.53425 41.55870 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 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 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.209935 0.073895 -0.415567 -0.399467 -0.336527 -0.518802 -0.361346 0.530862 -0.697821 -0.501338 -0.435161 0.189285 0.397089 0.431178 0.151821 -0.396227 -0.432881 -0.384783 -0.425296 0.106859 -0.238968 -0.384304 -0.388391 -0.251792 -0.244642 -0.242892 -0.244817 -0.241869 0.237301 0.197214 0.181506 0.197411 0.208661 0.229029 0.192129 0.202918 0.213780 0.207111 0.213910 0.198218 0.200911 0.271941 0.242330 0.270528 0.240440 0.235228 0.231404 0.241242 0.231956 0.307351 0.232823 0.227374 0.228181 0.230941 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 N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.209935 0.073895 -0.108216 0.035047 0.042390 -0.081111 0.033701 0.530862 -0.063020 -0.303120 -0.234250 0.189285 0.397089 0.431178 0.151821 -0.124286 -0.190551 -0.114255 -0.184856 0.106859 -0.003740 -0.152901 -0.147149 -0.019836 -0.011819 -0.015518 -0.016637 -0.010928 0.00000 2.74640468e-01 -1.91707707e+00 5.94616955e-01 5.45586045e+02 4.87419507e+01 2.64747288e+02 -1.46140112e+01 -6.33772096e+01 2.47590073e+02 -7.6974 -3.3979 -0.0010 -0.0007 -0.0003 2.0837 10.7109 14.5282 17.7052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4031 13.8876 17.6686 21.7068 24.0464 36.7819 49.2069 70.5225 82.4329 84.7274 106.9744 116.2873 130.3990 157.2477 161.9098 171.7821 184.3967 214.3315 222.6112 226.7186 253.9949 258.9164 296.2189 327.2610 351.0739 358.1743 383.4562 404.9451 406.4579 412.1872 427.3219 454.1548 472.1497 505.9585 508.2601 523.5261 552.0732 598.5155 610.5873 618.1377 638.2439 641.5318 655.9381 671.2549 701.2324 715.3918 726.3505 751.8746 757.8644 764.1337 784.8158 788.5905 790.4002 819.3258 827.6163 843.1087 848.3459 856.0891 862.2619 889.5448 889.8258 919.4290 923.1150 934.9606 936.5608 960.7965 972.6289 975.4382 987.4748 992.3153 994.5267 998.9162 1000.4919 1001.4673 1025.2572 1027.0015 1044.5121 1046.0343 1077.1474 1081.7053 1085.2108 1100.8655 1110.5701 1138.1912 1155.1492 1172.6948 1177.6618 1190.7582 1191.6005 1200.4873 1223.8865 1233.6170 1236.4785 1239.5758 1240.8028 1268.2545 1281.3316 1288.3997 1293.0867 1300.0876 1321.3230 1333.5244 1342.3306 1351.6748 1368.5642 1371.6849 1386.4262 1400.7133 1401.5067 1411.1477 1435.9230 1438.9541 1451.2972 1458.9096 1463.2137 1468.6076 1476.1510 1478.4978 1479.9427 1486.5088 1497.3205 1514.3930 1552.9264 1576.8248 1584.1711 1591.8467 1608.3038 1610.4965 1618.2682 1629.7103 2950.1433 2951.2835 2965.4281 2970.4649 2977.7861 2996.0496 3006.3774 3022.3245 3052.9659 3057.1403 3067.2480 3069.6530 3092.7901 3117.9174 3124.4144 3128.0914 3128.7449 3134.8497 3142.1520 3148.6138 3151.2555 3157.8754 3165.6045 3167.1450 3169.8021 3368.3626 2.2177 4.3954 4.4528 3.3696 3.9534 4.0189 5.8118 4.4818 4.0190 3.2355 2.7083 2.1722 4.1991 4.7641 4.7278 5.4970 4.7903 4.5348 2.9215 1.1681 3.4165 4.2416 3.9803 7.1145 3.5604 3.9443 5.0915 3.5602 3.2453 3.3807 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