Gaussian 09 GINC-KIMIK2034 CBGUSER 000215165 EM64L-G09RevD.01 24-Nov-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 334.26229999999975 0 1 AuxInfo=1/0/N:26,27,9,22,24,23,25,7,8,18,20,19,21,5,6,14,15,10,12,16,17,4,11,13,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:60OONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s2s10;s1s11;s1;s13;s13;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22589.inp" -scrdir="/scratch/" chk=000215165.chk nprocshared=4 mem=7GB #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 000215165 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 12 13 11 50 4 10 39 5 6 28 7 29 30 8 31 32 9 33 34 9 35 36 37 38 11 40 41 12 42 43 44 14 15 45 16 46 47 17 48 49 18 20 19 21 22 51 23 52 24 53 25 54 26 55 27 56 26 57 27 58 59 60 1.4493 1.4525 1.4316 0.9987 1.4929 1.489 1.0233 1.547 1.5446 1.13 1.5336 1.1048 1.1055 1.5329 1.1062 1.1067 1.5352 1.1059 1.1082 1.5346 1.115 1.1056 1.1069 1.1057 1.5471 1.11 1.1125 1.5383 1.1142 1.1013 1.1047 1.5361 1.5413 1.1124 1.5023 1.1157 1.1087 1.5029 1.1089 1.1135 1.4036 1.4029 1.4043 1.4029 1.395 1.1006 1.3951 1.0976 1.3983 1.0876 1.3984 1.0875 1.3985 1.0979 1.3996 1.089 1.3981 1.0886 1.3977 1.089 1.0873 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 9 9 35 7 7 7 8 8 37 3 3 3 11 11 40 2 2 2 10 10 12 1 1 1 11 11 43 1 1 1 14 14 15 13 13 13 16 16 46 13 13 13 17 17 48 14 14 18 15 15 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 13 50 10 39 39 5 6 28 6 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 11 40 41 40 41 41 10 12 42 12 42 42 11 43 44 43 44 44 14 15 45 15 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 20 20 19 21 21 22 51 51 23 52 52 24 53 53 25 54 54 26 55 55 27 56 56 26 57 57 27 58 58 24 59 59 25 60 60 115.3592 109.7663 114.1028 110.8877 110.1535 113.4197 107.484 107.6788 110.4831 108.6588 109.0051 110.5517 110.2099 110.1884 109.9136 109.766 106.1172 110.887 110.2499 109.5361 109.8916 110.3843 105.7693 111.2293 109.8764 109.8129 109.9591 109.8456 105.9831 111.5421 109.8166 109.7951 109.51 110.0561 105.9677 111.1728 109.7474 109.9609 109.7328 110.0207 106.0784 107.3111 112.1889 113.1465 108.5734 109.1621 106.3669 108.6128 109.5707 103.3575 112.3962 111.5244 110.9571 104.4751 110.8486 107.7814 111.2741 111.8092 110.4535 103.5338 109.1149 109.1853 113.6153 111.331 109.8089 112.1816 108.5788 109.9693 109.5317 111.4397 104.8434 114.3262 108.8287 108.7673 110.7374 108.5176 105.2544 120.0165 120.499 119.4831 120.1593 120.4325 119.4025 120.206 119.6571 120.1367 120.3974 119.1411 120.4565 120.0537 120.2321 119.7141 120.0302 120.2996 119.6699 120.2887 119.4474 120.2639 120.0612 119.9728 119.966 120.3072 119.7516 119.9413 120.3514 119.7286 119.92 119.661 120.1836 120.1553 119.757 120.0786 120.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 13 13 13 12 12 12 50 50 50 10 10 10 39 39 39 4 4 4 39 39 39 3 3 3 6 6 6 28 28 28 3 3 3 5 5 5 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 3 40 40 40 41 41 41 2 2 2 10 10 10 42 42 42 1 1 1 15 15 15 45 45 45 1 1 1 14 14 14 45 45 45 13 13 46 46 47 47 13 13 48 48 49 49 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 16 16 51 51 17 17 52 52 16 16 53 53 17 17 54 54 18 18 55 55 19 19 56 56 20 20 57 57 21 21 58 58 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 13 13 13 11 11 11 4 4 4 4 4 4 10 10 10 10 10 10 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 11 43 44 14 15 45 10 12 42 5 6 28 5 6 28 11 40 41 11 40 41 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 8 37 38 8 37 38 8 37 38 7 37 38 7 37 38 7 37 38 2 12 42 2 12 42 2 12 42 1 43 44 1 43 44 1 43 44 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 20 18 20 18 20 19 21 19 21 19 21 22 51 22 51 24 53 24 53 23 52 23 52 25 54 25 54 26 55 26 55 27 56 27 56 26 57 26 57 27 58 27 58 24 59 24 59 25 60 25 60 22 59 22 59 23 60 23 60 -155.1138 -35.1605 85.8253 -151.4888 87.2125 -32.8101 73.8014 -49.3202 -167.6514 71.5743 -165.9966 -48.6903 -53.5058 68.9233 -173.7704 117.2252 -123.6025 -3.2494 -117.3062 1.866 122.2192 177.6804 -60.6088 56.1694 56.9291 178.6399 -64.5819 -62.6124 59.0984 175.8766 179.3928 -58.6729 57.3203 -56.378 65.5562 -178.4505 62.9543 -175.1115 -59.1182 -56.7266 -178.7211 65.0812 -178.6119 59.3936 -56.8041 65.0337 -56.9608 -173.1585 55.642 -65.9524 177.9135 -66.5014 171.9042 55.7701 177.2182 55.6237 -60.5103 55.7405 -65.8432 177.8328 177.6871 56.1033 -60.2206 -66.0482 172.368 56.0441 -55.1714 66.4209 -177.229 66.6005 -171.8072 -55.4571 -177.2926 -55.7004 60.6498 164.3709 -74.2244 51.1123 42.9014 164.3061 -70.3572 -72.6597 48.7451 174.0817 63.5094 -56.1578 179.8059 -57.3463 -177.0136 58.9501 177.0077 57.3405 -66.6958 88.9688 -32.2257 -146.4109 -152.8126 85.9929 -28.1922 -28.2162 -149.4107 96.4041 74.1533 -161.4649 -47.2944 -40.7972 83.5845 -162.2449 -166.2092 -41.8275 72.3431 -60.7457 119.6994 59.8992 -119.6557 175.4513 -4.1035 -58.0693 122.8066 178.5718 -0.5523 63.5158 -115.6083 -179.6925 0.4774 -0.1331 -179.9632 179.5324 -0.3451 -0.0248 -179.9023 -178.9531 1.8601 0.18 -179.0068 178.9169 -0.8837 -0.2138 179.9856 0.1825 -179.8419 -179.9882 -0.0125 -0.0259 179.8749 179.1501 -0.9491 0.1343 -179.8841 -179.9876 -0.006 0.0947 -179.8563 179.8965 -0.0544 -0.0727 179.8894 179.9518 -0.0861 -0.0949 179.8486 -179.9957 -0.0522 -0.0857 179.9522 179.9328 -0.0294 0.0606 -179.8829 -179.9886 0.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 356 360 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 22470 LenP2D= 67947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.52D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 356 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00161 0.00285 0.00327 0.00341 0.00472 0.00490 0.00510 0.00584 0.00647 0.00943 0.01110 0.01247 0.01511 0.01644 0.01813 0.01870 0.01992 0.02037 0.02060 0.02079 0.02090 0.02101 0.02105 0.02105 0.02108 0.02113 0.02116 0.02117 0.02124 0.02127 0.02135 0.02184 0.02466 0.03194 0.03654 0.03674 0.03738 0.03878 0.04069 0.04109 0.04237 0.04524 0.04599 0.04747 0.04816 0.04891 0.05147 0.05231 0.05273 0.05411 0.05500 0.05624 0.05642 0.06013 0.06076 0.06249 0.06637 0.07512 0.07676 0.08042 0.08057 0.08080 0.08113 0.08142 0.08270 0.08745 0.08866 0.09042 0.09655 0.10004 0.11390 0.12010 0.12043 0.12059 0.12457 0.12806 0.13064 0.13496 0.14455 0.15342 0.15610 0.15870 0.15954 0.15992 0.15996 0.16000 0.16001 0.16003 0.16016 0.16043 0.16248 0.17202 0.18052 0.18535 0.19966 0.21116 0.21246 0.21974 0.21979 0.22021 0.22106 0.22192 0.22981 0.23421 0.23585 0.23976 0.24280 0.25789 0.25993 0.27014 0.27597 0.27707 0.28247 0.28399 0.28689 0.28848 0.29119 0.29469 0.29836 0.30639 0.31360 0.31722 0.31991 0.32092 0.32220 0.32290 0.32422 0.32488 0.32629 0.32741 0.32784 0.32837 0.32927 0.32958 0.33022 0.33045 0.33065 0.33075 0.33125 0.33159 0.33198 0.33259 0.33518 0.33710 0.33831 0.34063 0.34452 0.34933 0.34952 0.35013 0.35087 0.35106 0.35117 0.35563 0.37257 0.37421 0.39954 0.41339 0.41490 0.41646 0.41828 0.42636 0.43798 0.45019 0.45404 0.45619 0.45746 0.45863 0.46190 0.47128 0.47940 0.53234 0.61018 RFO step: Lambda=-5.51151449D-08. 1 2 0.00102608 0.00000071 0.00000043 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.79355 2.81486 2.78343 1.87698 2.80693 2.79590 1.94824 2.94165 2.92299 2.09991 2.92617 2.09300 2.10053 2.92472 2.10093 2.09088 2.92391 2.09250 2.09746 2.92492 2.09832 2.09251 2.09734 2.09245 2.92661 2.10361 2.09145 2.89769 2.09088 2.09683 2.09347 2.92036 2.93486 2.09880 2.88095 2.09160 2.09123 2.88386 2.09372 2.09775 2.68577 2.68169 2.68556 2.68123 2.66976 2.06941 2.66803 2.07007 2.67205 2.07395 2.67178 2.07414 2.67297 2.07197 2.67291 2.07147 2.67072 2.07148 2.67039 2.07126 2.07107 2.07070 1.98398 1.86438 2.03876 1.93407 1.94976 2.00192 1.91015 1.86249 1.92197 1.87846 1.88435 1.94734 1.92029 1.89366 1.92281 1.90996 1.86780 1.95057 1.89921 1.90251 1.90445 1.93908 1.86569 1.94074 1.92260 1.90511 1.92657 1.90443 1.86254 1.94648 1.90520 1.91938 1.90256 1.92519 1.86296 1.93803 1.90506 1.92511 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-0.00043 -0.00037 -0.00029 -0.00035 -0.00036 -0.00027 -0.00033 0.00002 0.00004 0.00003 0.00008 0.00011 0.00010 0.00005 0.00008 0.00006 -0.00050 -0.00038 -0.00043 -0.00061 -0.00049 -0.00054 -0.00053 -0.00041 -0.00046 -0.00152 -0.00150 -0.00148 -0.00146 -0.00148 -0.00146 0.00135 0.00159 0.00119 0.00143 0.00134 0.00157 0.00001 0.00011 0.00000 0.00010 -0.00001 -0.00004 0.00001 -0.00003 0.00023 0.00018 0.00000 -0.00006 -0.00023 -0.00026 -0.00001 -0.00003 0.00002 0.00003 -0.00009 -0.00007 0.00002 -0.00001 0.00008 0.00005 -0.00002 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00006 -0.00004 -0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00006 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00008 0.00010 0.00007 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00016 -0.00002 0.00002 -0.00010 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00005 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00010 -0.00006 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00008 -0.00005 -0.00008 0.00003 -0.00003 -0.00011 0.00017 0.00002 -0.00002 -0.00002 -0.00019 -0.00001 0.00014 -0.00004 0.00004 0.00004 0.00010 -0.00010 0.00004 0.00006 -0.00006 -0.00004 -0.00009 0.00014 -0.00006 0.00002 0.00007 -0.00007 0.00006 0.00008 -0.00002 -0.00002 -0.00005 -0.00006 -0.00023 0.00020 0.00003 0.00004 -0.00005 0.00001 0.00003 -0.00013 0.00010 -0.00002 0.00001 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00011 0.00004 0.00029 0.00021 0.00029 0.00117 0.00125 0.00123 0.00016 0.00020 0.00019 0.00031 0.00035 0.00034 -0.00058 -0.00063 -0.00055 -0.00076 -0.00081 -0.00073 0.00006 0.00009 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00005 0.00001 -0.00009 -0.00013 -0.00014 -0.00005 -0.00008 -0.00009 -0.00007 -0.00011 -0.00011 0.00007 0.00008 0.00008 0.00009 0.00010 0.00010 0.00008 0.00009 0.00008 0.00006 0.00008 0.00007 0.00011 0.00012 0.00011 0.00007 0.00008 0.00007 -0.00006 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 -0.00007 -0.00008 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00019 -0.00034 -0.00037 -0.00015 -0.00030 -0.00032 -0.00012 -0.00027 -0.00029 -0.00069 -0.00056 -0.00061 -0.00059 -0.00045 -0.00050 -0.00056 -0.00043 -0.00048 0.00021 0.00014 0.00019 0.00020 0.00013 0.00018 0.00014 0.00007 0.00012 0.00023 0.00030 0.00026 0.00013 0.00020 0.00016 0.00020 0.00028 0.00023 -0.00183 -0.00169 -0.00170 -0.00155 -0.00174 -0.00159 0.00040 0.00057 0.00027 0.00044 0.00039 0.00055 0.00004 0.00015 -0.00010 0.00001 -0.00007 -0.00010 0.00007 0.00004 0.00014 0.00013 -0.00002 -0.00003 -0.00013 -0.00017 0.00003 -0.00002 0.00008 0.00007 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00008 -0.00002 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00006 0.00001 0.00002 0.00001 0.00002 2.79348 2.81485 2.78341 1.87699 2.80701 2.79599 1.94830 2.94167 2.92298 2.09989 2.92615 2.09300 2.10052 2.92472 2.10093 2.09088 2.92391 2.09251 2.09746 2.92492 2.09831 2.09251 2.09734 2.09246 2.92661 2.10357 2.09149 2.89766 2.09087 2.09686 2.09349 2.92019 2.93484 2.09882 2.88086 2.09159 2.09127 2.88388 2.09373 2.09775 2.68573 2.68171 2.68554 2.68126 2.66974 2.06946 2.66805 2.07011 2.67206 2.07396 2.67180 2.07414 2.67299 2.07199 2.67292 2.07147 2.67077 2.07148 2.67041 2.07127 2.07107 2.07070 1.98404 1.86440 2.03866 1.93401 1.94976 2.00194 1.91017 1.86247 1.92198 1.87844 1.88434 1.94736 1.92024 1.89365 1.92285 1.90997 1.86779 1.95051 1.89921 1.90251 1.90446 1.93914 1.86569 1.94073 1.92261 1.90512 1.92656 1.90443 1.86254 1.94648 1.90522 1.91940 1.90253 1.92519 1.86295 1.93805 1.90506 1.92509 1.90513 1.92320 1.86570 1.93197 2.00013 1.88597 1.87100 1.89738 1.87459 1.92935 1.92731 1.82405 1.97101 1.91044 1.89555 1.86202 1.92496 1.91792 1.91003 1.92390 1.92411 1.87937 1.92634 1.88087 1.98544 1.90770 1.88161 2.00491 1.87384 1.88968 1.92858 1.90829 1.85197 2.04205 1.87891 1.87047 1.89947 1.91273 1.85084 2.12357 2.09474 2.06482 2.13160 2.08983 2.06144 2.10624 2.07910 2.09784 2.10996 2.07783 2.09516 2.11378 2.08253 2.08687 2.11517 2.08191 2.08609 2.10281 2.08780 2.09258 2.10109 2.08925 2.09284 2.09565 2.09191 2.09562 2.09577 2.09167 2.09574 2.08305 2.10058 2.09955 2.08291 2.10032 2.09995 -2.88591 -0.81308 1.31169 -2.52580 1.58080 -0.46972 1.37616 -0.81774 -2.85316 1.10153 -3.01168 -0.97691 -1.15790 1.01207 3.04684 2.79153 -1.37331 0.71568 -1.23973 0.87862 2.96761 3.13803 -1.00541 1.03255 0.97432 3.11407 -1.13116 -1.07568 1.06407 3.10203 3.09889 -1.08003 0.94872 -0.96832 1.13594 -3.11849 1.07801 -3.10091 -1.07216 -0.97873 -3.12032 1.12322 -3.11699 1.02460 -1.01503 1.11717 -1.02442 -3.06406 0.97033 -1.13296 3.11187 -1.13086 3.04903 1.01068 3.09959 0.99630 -1.04206 0.96170 -1.13940 3.09891 3.10101 0.99992 -1.04496 -1.14066 3.04143 0.99655 -0.95719 1.14387 -3.09550 1.14767 -3.03445 -0.99063 -3.09541 -0.99435 1.04947 2.96579 -1.14832 0.96572 0.77290 2.94198 -1.22717 -1.24847 0.92061 3.03466 1.07535 -1.00720 -3.12613 -1.09485 3.10579 0.98686 3.06586 0.98331 -1.13562 1.41025 -0.74218 -2.73477 -2.73231 1.39844 -0.59415 -0.62841 -2.78083 1.50976 1.30709 -2.83207 -0.84765 -0.80751 1.33651 -2.96226 -2.92602 -0.78200 1.20242 -0.91720 2.23505 1.20573 -1.92520 -3.04530 0.10694 -0.81422 2.35484 -2.94762 0.22144 1.31877 -1.79536 -3.13454 0.00921 -0.00343 3.14033 3.13086 -0.00872 -0.00043 -3.14001 -3.11016 0.05455 0.00439 -3.11408 3.10816 -0.02934 -0.00707 3.13862 0.00540 -3.13789 -3.13838 0.00151 0.00184 -3.14031 3.12008 -0.02206 0.00236 -3.14039 -3.14125 -0.00081 0.00351 -3.13897 3.14100 -0.00148 -0.00341 3.13847 3.13989 -0.00142 -0.00550 3.13785 3.13665 -0.00319 -0.00043 3.14087 -3.14087 0.00044 0.00285 -3.14050 -3.13785 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.007310 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 12 13 11 50 4 10 39 5 6 28 7 29 30 8 31 32 9 33 34 9 35 36 37 38 11 40 41 12 42 43 44 14 15 45 16 46 47 17 48 49 18 20 19 21 22 51 23 52 24 53 25 54 26 55 27 56 26 57 27 58 59 60 1.4783 1.4896 1.4729 0.9933 1.4854 1.4795 1.031 1.5567 1.5468 1.1112 1.5485 1.1076 1.1116 1.5477 1.1118 1.1064 1.5473 1.1073 1.1099 1.5478 1.1104 1.1073 1.1099 1.1073 1.5487 1.1132 1.1067 1.5334 1.1064 1.1096 1.1078 1.5454 1.5531 1.1106 1.5245 1.1068 1.1066 1.5261 1.1079 1.1101 1.4213 1.4191 1.4211 1.4188 1.4128 1.0951 1.4119 1.0954 1.414 1.0975 1.4138 1.0976 1.4145 1.0964 1.4144 1.0962 1.4133 1.0962 1.4131 1.0961 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 9 9 35 7 7 7 8 8 37 3 3 3 11 11 40 2 2 2 10 10 12 1 1 1 11 11 43 1 1 1 14 14 15 13 13 13 16 16 46 13 13 13 17 17 48 14 14 18 15 15 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 13 50 10 39 39 5 6 28 6 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 11 40 41 40 41 41 10 12 42 12 42 42 11 43 44 43 44 44 14 15 45 15 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 20 20 19 21 21 22 51 51 23 52 52 24 53 53 25 54 54 26 55 55 27 56 56 26 57 57 27 58 58 24 59 59 25 60 60 113.6737 106.8212 116.8124 110.8141 111.7133 114.7016 109.4434 106.713 110.121 107.6277 107.9653 111.5742 110.0243 108.4988 110.1691 109.4329 107.0169 111.7592 108.817 109.0059 109.1171 111.101 106.8962 111.1961 110.1567 109.1546 110.3843 109.1158 106.716 111.5248 109.1599 109.9726 109.0086 110.3054 106.7396 111.0409 109.1517 110.301 109.1561 110.1902 106.898 110.6907 114.6008 108.0535 107.2036 108.7163 107.4042 110.5454 110.4329 104.5008 112.9293 109.4614 108.608 106.6964 110.2927 109.8804 109.439 110.2289 110.241 107.6746 110.3763 107.7634 113.7538 109.3067 107.8104 114.878 107.3553 108.274 110.4981 109.3334 106.1146 116.9972 107.6492 107.1714 108.8333 109.594 106.049 121.685 120.0085 118.3039 122.1293 119.7415 118.1115 120.6768 119.1312 120.1919 120.8932 119.0503 120.0432 121.1131 119.318 119.5688 121.1897 119.2839 119.526 120.4843 119.6211 119.8945 120.3821 119.7062 119.9116 120.0719 119.8586 120.0694 120.0796 119.8441 120.0762 119.3493 120.3555 120.2952 119.3424 120.3403 120.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 13 13 13 12 12 12 50 50 50 10 10 10 39 39 39 4 4 4 39 39 39 3 3 3 6 6 6 28 28 28 3 3 3 5 5 5 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 3 40 40 40 41 41 41 2 2 2 10 10 10 42 42 42 1 1 1 15 15 15 45 45 45 1 1 1 14 14 14 45 45 45 13 13 46 46 47 47 13 13 48 48 49 49 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 16 16 51 51 17 17 52 52 16 16 53 53 17 17 54 54 18 18 55 55 19 19 56 56 20 20 57 57 21 21 58 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 13 13 13 11 11 11 4 4 4 4 4 4 10 10 10 10 10 10 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 11 43 44 14 15 45 10 12 42 5 6 28 5 6 28 11 40 41 11 40 41 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 8 37 38 8 37 38 8 37 38 7 37 38 7 37 38 7 37 38 2 12 42 2 12 42 2 12 42 1 43 44 1 43 44 1 43 44 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 20 18 20 18 20 19 21 19 21 19 21 22 51 22 51 24 53 24 53 23 52 23 52 25 54 25 54 26 55 26 55 27 56 27 56 26 57 26 57 27 58 27 58 24 59 24 59 25 60 25 60 22 59 22 59 23 60 23 -165.3539 -46.58 75.1523 -144.7344 90.5615 -26.9296 78.7811 -46.9245 -163.5447 63.104 -172.5681 -55.9837 -66.3606 57.9673 174.5517 159.9759 -78.6486 41.0372 -70.9879 50.3876 170.0734 179.7924 -57.6104 59.1584 55.8237 178.421 -64.8102 -61.6334 60.9639 177.7326 177.5589 -61.8739 54.3657 -55.4781 65.0891 -178.6713 61.7696 -177.6632 -61.4237 -56.0811 -178.7859 64.3516 -178.5954 58.6998 -58.1627 64.0048 -58.7 -175.5625 55.5923 -64.9184 178.2931 -64.7996 174.6897 57.9012 177.5894 57.0788 -59.7097 55.1047 -65.2785 177.5566 177.6783 57.295 -59.8698 -65.3509 174.2659 57.101 -54.8411 65.5396 -177.3571 65.7583 -173.8611 -56.7578 -177.3511 -56.9704 60.1328 169.9379 -65.7742 55.353 44.292 168.5799 -70.2929 -71.5251 52.7627 173.89 61.653 -57.6762 -179.0791 -62.6965 177.9744 56.5714 175.6933 56.3642 -65.0388 80.7892 -42.5318 -156.7016 -156.5616 80.1174 -34.0524 -36.0131 -159.3342 86.496 74.8778 -162.283 -48.582 -46.2745 76.5647 -169.7343 -167.6601 -44.8209 68.8801 -52.4467 128.1556 69.1807 -110.217 -174.3836 6.2187 -46.6743 134.89 -168.9017 12.6626 75.5379 -102.8978 -179.5982 0.5195 -0.1905 179.9271 179.3891 -0.4939 -0.0288 -179.9118 -178.2072 3.1181 0.2529 -178.4218 178.0917 -1.6713 -0.4064 179.8306 0.3048 -179.7923 -179.8141 0.0888 0.1043 -179.9267 178.766 -1.265 0.1363 -179.9297 -179.9811 -0.047 0.2025 -179.8488 179.965 -0.0864 -0.1941 179.8259 179.9033 -0.0768 -0.3142 179.7869 179.7169 -0.182 -0.0244 179.9557 -179.9583 0.0218 0.1626 -179.9385 -179.786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:26,27,9,22,24,23,25,7,8,18,20,19,21,5,6,14,15,10,12,16,17,4,11,13,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:60OONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s2s10;s1s11;s1;s13;s13;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466135 0.1253806 0.0971463 -9.93640 -9.91813 -9.91276 -9.90714 -9.90620 -9.90391 -9.90351 -9.90218 -9.90214 -9.90206 -9.90085 -9.89987 -9.89811 -9.89746 -9.89733 -9.89456 -9.89316 -9.88456 -9.88392 -9.88332 -9.88260 -9.88160 -0.95521 -0.91990 -0.81655 -0.78844 -0.78253 -0.74180 -0.73534 -0.70225 -0.68286 -0.67892 -0.67542 -0.66617 -0.66148 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163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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0.00408 0.00427 -0.05121 -0.02518 0.02546 0.03852 -0.00632 -0.00092 0.00871 0.01069 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.4737 -1.8502 -0.8619 2.0954 -152.0120 -163.4818 -165.3237 11.4776 3.2729 -8.8463 8.2605 -3.2093 -5.0512 11.4776 3.2729 -8.8463 -85.7241 -74.5425 -6.4666 4.4345 -33.3036 -35.3533 -47.1816 -3.3192 -40.4807 21.5162 -9644.6662 -4185.9394 -1519.3694 306.2558 38.3600 245.9330 -303.5811 -138.6376 -328.9005 -2295.8101 -1882.4142 -1050.6014 -167.3855 9.2836 39.4853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:26,27,9,22,24,23,25,7,8,18,20,19,21,5,6,14,15,10,12,16,17,4,11,13,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:60OONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s2s10;s1s11;s1;s13;s13;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403440 0.1022184 0.0820983 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 21667 LenP2D= 64647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.08D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 322 322 322 322 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1137.47577059141 -1137.63471852310 -0.158947931699 -1137.95641060118 -0.321692078073 -1137.96395608599 -0.007545484816 -1137.97089241766 -0.006936331665 -1137.97122537987 -0.000332962210 -1137.97124749409 -0.000022114219 -1137.97125951334 -0.000012019252 -1137.97121937942 0.000040133922 -1137.97127219175 -0.000052812336 -1137.97127121755 0.000000974202 -1137.97127240160 -0.000001184050 -1137.97127241360 -0.000000011996 -1137.97127241427 -0.000000000672 -1137.97127241430 -0.000000000031 -1137.97127241440 -0.000000000098 -1137.97127241 16 1.133030824375e+03 -7.772550906967e+03 2.939109098844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 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. 1.86369065e-01 -7.27935019e-01 -3.39081224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004368602 0.006601167 -0.006855724 -0.031569107 0.009626958 -0.003111055 -0.007064067 -0.007821323 -0.013464387 0.001622222 0.006790208 0.010132067 -0.005198758 -0.003069422 -0.001253633 -0.004497465 -0.006494514 0.002975573 0.000871430 -0.000991221 -0.009770136 0.006959775 -0.005459582 0.004216787 0.004220315 -0.004689097 -0.003870439 0.004699004 0.001740348 0.011020668 0.006426762 0.001764778 0.005290386 0.012875852 0.005838704 0.001523483 -0.004693041 -0.001267634 -0.003887386 -0.009870569 -0.003143338 -0.008172401 -0.003915980 -0.003492360 0.014414422 -0.009138834 0.003078906 -0.003255106 0.002842105 -0.004293858 0.008594849 0.001791897 0.009854045 0.002333086 0.004765054 0.006607142 0.001284646 -0.002293573 -0.002192642 -0.000598824 -0.001251873 -0.002154112 0.000278543 0.012363310 0.003524260 0.002365797 0.003615297 0.008410333 -0.005121866 -0.000480377 -0.011032833 -0.001546614 -0.009626008 -0.005249690 -0.003578930 0.007736455 -0.005870707 -0.000111494 -0.004942839 0.003739802 -0.007894694 0.011745011 0.015901311 0.001674960 -0.002640830 0.000470935 -0.000324034 0.002808020 0.002108009 0.002803026 0.000554073 0.003130520 -0.002534657 -0.001945468 0.000576440 -0.000432544 0.000386970 0.000051234 -0.001547109 -0.000155816 -0.000370835 0.001052362 0.006106748 0.008783011 0.001269265 0.001449518 -0.000798126 0.000668057 0.000284167 0.002214921 0.000679838 0.000723336 -0.001321595 -0.000793906 0.006112103 0.002522065 0.000968884 -0.000284399 -0.001202128 0.003556915 0.002820480 0.000450780 0.003240127 0.004534411 -0.005826614 -0.007245486 -0.001863378 0.002081452 0.004467203 0.002540974 0.001668758 0.005781215 -0.001532251 -0.000955042 -0.001803989 -0.002016591 -0.001422107 0.007005610 0.002500743 -0.001924793 0.001937265 0.000025990 -0.000030224 -0.002379297 0.002979288 -0.002466231 -0.000055685 0.004768705 0.004909452 0.007102134 -0.004668193 -0.007871504 -0.002281245 -0.003050222 -0.004454086 -0.006488537 -0.005873876 -0.001324805 -0.001027710 -0.001039327 -0.004841845 0.003758577 -0.004665569 -0.005602644 -0.001723868 0.001388578 0.004024958 -0.002236701 -0.000143134 -0.005223370 -0.000920236 -0.004241413 -0.002030478 -0.001676837 0.004783805 -0.003546288 -0.000179922 -0.003008041 0.001964550 -0.004251292 0.031569107 0.005509244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.00157082943 -1138.00159241160 -0.000021582164 -1138.00159238085 0.000000030748 -1138.00159252300 -0.000000142156 -1138.00159253686 -0.000000013855 -1138.00159253889 -0.000000002035 -1138.00159253895 -0.000000000053 -1138.00159253904 -0.000000000090 -1138.00159254 8 1.131960162448e+03 -7.561751980568e+03 2.834434663954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766524 -18.748923 -13.977114 -9.957083 -9.946754 -9.939389 -9.920808 -9.915148 -9.911610 -9.909803 -9.905473 -9.905466 -9.904405 -9.903866 -9.903337 -9.901619 -9.900331 -9.899913 -9.899795 -9.899262 -9.898090 -9.893612 -9.889220 -9.888206 -9.887474 -9.886895 -9.884718 -0.937437 -0.912593 -0.819910 -0.777092 -0.771464 -0.739940 -0.728425 -0.694903 -0.685549 -0.671763 -0.667083 -0.664173 -0.658561 -0.642307 -0.615710 -0.597015 -0.554973 -0.543775 -0.543648 -0.538833 -0.534264 -0.530158 -0.522068 -0.506482 -0.495361 -0.462082 -0.455735 -0.444459 -0.439916 -0.434946 -0.419534 -0.411629 -0.409545 -0.405676 -0.404479 -0.397182 -0.393903 -0.385786 -0.383468 -0.378994 -0.372021 -0.370446 -0.369990 -0.364245 -0.353282 -0.346160 -0.344791 -0.340182 -0.337834 -0.327963 -0.326244 -0.324518 -0.316046 -0.309188 -0.306825 -0.299756 -0.296294 -0.296233 -0.295411 -0.291610 -0.288436 -0.274212 -0.270087 -0.267709 -0.263880 -0.257680 -0.224726 -0.221618 -0.220129 -0.216146 -0.213109 -0.203400 -0.165752 -0.039133 -0.036161 -0.033352 -0.029771 0.032310 0.055854 0.066579 0.074424 0.081304 0.087738 0.091198 0.096017 0.101061 0.101634 0.105976 0.108359 0.110062 0.110813 0.118179 0.125629 0.126401 0.130162 0.131899 0.134356 0.138510 0.139424 0.143769 0.146417 0.150536 0.152921 0.157774 0.161698 0.163048 0.168572 0.171830 0.176835 0.180566 0.182980 0.186505 0.190552 0.195407 0.196593 0.198739 0.201256 0.205941 0.207596 0.213490 0.217137 0.221610 0.222646 0.225851 0.227377 0.232352 0.235386 0.240112 0.243834 0.250857 0.253079 0.262567 0.268595 0.276198 0.279831 0.282222 0.285412 0.288534 0.295482 0.297447 0.303854 0.307077 0.310999 0.313967 0.322915 0.324286 0.327139 0.331359 0.341981 0.346797 0.351295 0.353667 0.355143 0.357212 0.365258 0.367906 0.370056 0.371036 0.374317 0.377874 0.383521 0.386068 0.394808 0.396487 0.401297 0.407256 0.407814 0.412277 0.414926 0.417481 0.423416 0.425960 0.432192 0.433578 0.437310 0.439048 0.442612 0.449724 0.450399 0.462399 0.471462 0.477421 0.484090 0.488976 0.489061 0.495130 0.499907 0.503185 0.507607 0.515213 0.528917 0.537606 0.544227 0.545884 0.553616 0.572190 0.581975 0.594605 0.603426 0.621529 0.631061 0.633516 0.636217 0.646640 0.654944 0.665070 0.677156 0.691293 0.702804 0.704912 0.711380 0.729777 0.735356 0.742418 0.767417 0.780458 0.783275 0.803145 0.830994 0.842799 0.850866 0.874014 0.880722 0.900071 0.912394 0.915901 0.919617 0.925939 0.931523 0.942607 0.952058 0.970573 0.975973 0.979329 0.986193 0.991260 0.994891 1.008111 1.020757 1.031052 1.039877 1.053471 1.056860 1.068060 1.080977 1.086105 1.089494 1.100623 1.115319 1.118143 1.129965 1.136826 1.147198 1.151871 1.155303 1.159795 1.174450 1.185083 1.193550 1.200089 1.209988 1.216705 1.227925 1.247626 1.248248 1.273766 1.307004 1.321182 1.337176 1.345924 1.387580 1.405507 1.410281 1.425226 1.433945 1.457520 1.472541 1.517191 1.528276 1.664336 1.733237 1.773160 22.296780 22.366564 22.464959 22.498020 22.527881 22.554213 22.558391 22.568407 22.574548 22.593469 22.612910 22.617430 22.640859 22.651891 22.661299 22.672936 22.677906 22.682927 22.691307 22.698612 22.706158 22.716037 22.785265 22.801537 31.555807 41.524556 41.544833 29.118082 29.118422 22.048371 15.960045 15.958969 15.957958 15.959781 15.955723 15.957798 15.955619 15.955721 15.955983 15.955597 15.956246 15.954979 15.955898 15.955945 15.955411 15.954132 15.954972 15.955187 15.953738 15.958421 15.958500 15.958417 15.957177 15.957337 2.386884 2.577099 1.719627 1.480109 1.481802 1.362834 1.498620 1.536757 1.625109 1.602910 1.599445 1.411766 1.591668 1.628440 1.516974 1.559868 1.521911 1.429340 1.388452 1.437385 1.465702 1.445468 1.458426 1.388779 1.155547 1.116056 1.052326 1.189833 1.350897 1.112611 1.248828 1.279631 1.276795 1.170297 1.289411 1.304073 1.299310 1.061094 1.179283 1.185054 1.259855 1.212279 1.200540 1.224978 1.332110 1.260294 1.218065 1.303171 1.260928 1.177576 1.386774 1.365531 1.009187 1.375736 1.131022 1.527587 1.232616 1.346378 1.130581 1.468658 1.359367 1.227089 1.649307 1.854327 1.558971 1.426574 1.140999 1.334526 1.131390 1.511637 2.242406 1.752202 1.736569 1.346931 1.402366 1.356201 1.419705 1.804486 1.280334 1.134059 1.376274 1.430317 1.271870 1.284170 1.308688 1.408148 1.445810 1.310894 1.286592 1.055143 1.371863 1.260808 1.196432 1.315327 1.380967 1.150171 1.159819 1.245998 1.192523 1.115274 1.209802 1.292764 1.381516 1.323388 1.423563 1.337598 1.249908 1.444928 1.376039 1.282793 1.440281 1.367888 1.303610 1.371267 1.512758 1.325975 1.300939 1.434576 1.304906 1.232661 1.340853 1.338001 1.273329 1.485679 1.206436 1.189105 1.352562 1.318518 1.260745 1.570551 1.446338 1.581252 1.300499 1.406411 1.539254 1.558407 1.344908 1.500637 1.402401 1.453193 1.406364 1.450092 1.364277 1.401328 1.713579 1.564749 1.661003 1.754587 1.573073 1.454236 1.989717 2.086304 1.633277 1.658144 1.805866 1.772329 1.692484 1.924911 1.678110 1.534946 1.591775 1.833155 1.682264 2.015448 1.643943 1.844696 1.806623 1.950098 2.008486 1.995687 1.859005 1.884781 1.949224 1.824889 1.874662 2.633405 2.230360 2.244777 2.051911 1.945330 1.995758 2.260040 2.147859 2.195086 2.178806 2.017632 1.988314 2.028540 2.141923 2.011280 2.282033 2.024018 1.889621 1.881420 1.884747 2.179104 2.148033 1.920110 2.130743 3.003709 2.945504 2.065643 2.696431 1.901222 2.109463 2.269833 2.049149 2.021379 2.151124 2.252322 2.003821 2.014208 2.380431 2.137915 2.492578 2.275399 2.363286 2.539712 2.467000 2.614428 2.676301 2.866568 2.774548 2.879328 2.849898 2.967055 2.980686 2.904960 2.940270 3.011772 2.939244 3.063904 2.865935 3.058994 2.985444 2.888624 2.961198 2.971773 2.944775 2.985732 2.951096 2.999427 2.956836 3.015837 2.916246 2.903192 2.838198 2.673573 2.672747 2.797684 2.726805 2.674753 2.697111 2.684149 2.735011 2.698699 2.675116 2.783008 2.759198 2.657896 2.803002 2.657587 2.641353 2.766821 2.748639 2.721493 2.802785 2.803826 3.079464 2.894993 2.807628 2.840739 3.075675 2.896807 3.020817 2.908557 2.953847 2.993472 3.026221 3.742460 4.844985 5.191899 57.410398 57.406484 57.417789 57.411586 57.415989 57.409217 57.406541 57.404261 57.405182 57.409717 57.409454 57.405004 57.393506 57.385061 57.392043 57.367342 57.389917 57.389572 57.392556 57.386392 57.387365 57.395775 57.382125 57.382954 80.071233 105.848318 105.844838 1.131960162448D+03 PT36242.300S 2017-11-24T10:10:57.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13231 0.85944 0.93423 0.92240 1.24047 1.09594 1.10524 0.39903 0.30619 0.32020 1.13229 0.85949 0.94170 0.90093 1.04316 1.20446 1.21102 0.26926 0.44275 0.41326 1.15939 0.83089 0.83103 0.80813 0.90482 0.94416 1.18600 0.07798 0.09652 0.47764 1.17440 0.81397 0.73012 0.57508 0.88102 0.83741 0.85266 0.09832 0.05381 0.03039 1.17429 0.81417 0.72377 0.61608 0.90703 0.88299 0.87593 0.17547 0.15237 0.10240 1.17429 0.81416 0.72355 0.61756 0.87699 0.88617 0.90161 0.11303 0.15744 0.18305 1.17427 0.81422 0.72109 0.63557 0.87779 0.88909 0.89979 0.10084 0.13910 0.15707 1.17427 0.81416 0.72085 0.63563 0.90825 0.88423 0.87151 0.16411 0.14371 0.07255 1.17428 0.81427 0.72354 0.61574 0.88236 0.91299 0.86812 0.14003 0.18654 0.07585 1.17433 0.81416 0.73210 0.65663 0.79428 0.94400 0.89402 0.07030 0.24239 0.14997 1.17449 0.81392 0.75124 0.52851 0.74792 0.86687 0.92467 0.01511 0.09647 0.17123 1.17439 0.81410 0.74816 0.61583 0.93317 0.89104 0.77777 0.20491 0.10076 0.06821 1.17448 0.81397 0.74792 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0.18095 0.07478 0.08989 1.17437 0.81411 0.75259 0.53772 0.93217 0.92435 0.76938 0.10020 0.07036 0.23715 1.17438 0.81415 0.75456 0.52623 0.88038 0.87038 0.87283 0.09693 0.07623 0.17770 0.51766 0.29688 0.51667 0.27664 0.51463 0.29809 0.51439 0.29614 0.51329 0.26737 0.51579 0.28458 0.51450 0.26696 0.52020 0.29387 0.51639 0.28382 0.51457 0.29458 0.51607 0.28254 0.51094 0.24887 0.51286 0.25167 0.51162 0.26035 0.51279 0.25983 0.51786 0.26598 0.51477 0.26209 0.51703 0.25798 0.50356 0.24954 0.51219 0.26974 0.51225 0.26596 0.50761 0.26082 0.48504 0.20904 0.51683 0.24202 0.52331 0.28714 0.52097 0.23764 0.52082 0.23962 0.51998 0.28705 0.51929 0.24720 0.52008 0.25223 0.51966 0.25099 0.52011 0.24780 0.51956 0.24809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O 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 H H H H H H H H H H H H H H H H H H H H H H 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 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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 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13237 0.85942 0.93589 0.94143 1.21616 1.09806 1.09664 0.39001 0.32246 0.34334 1.13236 0.85945 0.94628 0.91491 1.07560 1.15166 1.20685 0.32646 0.42324 0.40892 1.15934 0.83097 0.82585 0.79655 0.93517 1.12128 0.99073 0.12236 0.31705 0.23264 1.17439 0.81411 0.73072 0.55178 0.85420 0.87729 0.84412 0.06706 0.07717 0.04721 1.17431 0.81419 0.72303 0.62679 0.89147 0.87955 0.88287 0.14084 0.15005 0.12514 1.17430 0.81416 0.72207 0.64000 0.87759 0.89884 0.88005 0.10611 0.17859 0.15839 1.17430 0.81425 0.72240 0.63068 0.87110 0.89892 0.88249 0.09838 0.15160 0.15044 1.17430 0.81425 0.72225 0.62937 0.89002 0.88239 0.87995 0.14034 0.15001 0.11341 1.17431 0.81428 0.72347 0.62436 0.88138 0.87988 0.89014 0.14338 0.11960 0.13365 1.17432 0.81421 0.73139 0.63515 0.80968 0.93125 0.89452 0.05371 0.22634 0.14569 1.17447 0.81395 0.74401 0.55850 0.78705 0.84065 0.90905 0.03834 0.08872 0.17245 1.17442 0.81412 0.74623 0.62091 0.92157 0.88628 0.77911 0.16663 0.10947 0.07720 1.17451 0.81399 0.74393 0.57073 0.83669 0.75978 0.92430 0.02461 0.00918 0.10207 1.17422 0.81406 0.71989 0.71796 0.89089 0.90660 0.89262 0.13539 0.17344 0.16216 1.17425 0.81410 0.72029 0.69351 0.87232 0.92066 0.88808 0.09408 0.24638 0.17211 1.17442 0.81395 0.75533 0.41050 0.90386 0.91128 0.75747 -0.19064 -0.22127 0.20165 1.17442 0.81397 0.75725 0.39218 0.89408 0.81998 0.86007 -0.15624 0.00464 -0.06851 1.17438 0.81391 0.75172 0.57245 0.90782 0.95065 0.75742 0.00621 0.21418 0.23975 1.17437 0.81398 0.75182 0.55889 0.92318 0.82350 0.87073 0.18873 0.18682 0.08030 1.17440 0.81404 0.75149 0.55914 0.92916 0.91388 0.76642 0.19597 0.10212 0.25806 1.17440 0.81405 0.75169 0.55617 0.89523 0.83427 0.88120 0.10977 0.24584 0.18894 1.17441 0.81407 0.75474 0.53056 0.93385 0.91649 0.75414 0.13058 -0.03485 0.25170 1.17441 0.81412 0.75459 0.52978 0.89614 0.82738 0.88101 0.00119 0.21058 0.14974 1.17442 0.81414 0.75544 0.51936 0.91157 0.93494 0.75622 -0.04443 0.15277 0.24586 1.17442 0.81415 0.75551 0.52316 0.91338 0.82208 0.86703 0.16357 0.14348 0.04574 1.17441 0.81415 0.75370 0.53875 0.92562 0.91758 0.76102 0.09599 0.03675 0.24588 1.17442 0.81417 0.75456 0.53780 0.89940 0.82189 0.88256 0.06465 0.14475 0.15182 0.51805 0.28046 0.51608 0.26992 0.51218 0.30971 0.51279 0.30390 0.51373 0.26998 0.51469 0.28740 0.51291 0.29376 0.51325 0.29227 0.51507 0.28662 0.51336 0.29878 0.51503 0.28570 0.50654 0.26232 0.51322 0.26143 0.51313 0.26647 0.51747 0.27423 0.51492 0.27759 0.50958 0.26283 0.51759 0.27362 0.50740 0.24184 0.51209 0.27868 0.51235 0.27240 0.50885 0.26088 0.48379 0.17123 0.51342 0.21049 0.51550 0.24698 0.51705 0.25290 0.51684 0.25561 0.51733 0.25689 0.51631 0.25718 0.51650 0.26010 0.51631 0.25863 0.51618 0.25754 0.51596 0.25609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.335782 -0.445728 -0.331937 -0.038059 -0.408242 -0.450115 -0.394570 -0.396300 -0.384430 -0.416266 -0.127201 -0.295922 0.040212 -0.587237 -0.595785 0.483451 0.508173 -0.388489 -0.372329 -0.464683 -0.451572 -0.225690 -0.238938 -0.220300 -0.222529 -0.263851 -0.246022 0.201495 0.214001 0.178108 0.183315 0.216297 0.197909 0.193333 0.194481 0.198315 0.187856 0.199266 0.231138 0.225355 0.220402 0.208295 0.207488 0.227587 0.208788 0.250765 0.209226 0.215254 0.230275 0.344976 0.276091 0.237527 0.230058 0.227553 0.225786 0.226504 0.223398 0.225064 0.226275 0.227959 0.00000 3.29680187e-01 -5.71552778e-01 1.53373674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8380 -1.4527 0.3898 1.7218 -147.9764 -168.4018 -160.3140 11.6039 2.5814 -4.8395 10.9210 -9.5044 -1.4166 11.6039 2.5814 -4.8395 -70.4916 -91.3025 -2.7682 14.6428 -26.9446 -15.4581 -34.5684 22.4858 -21.5704 30.3104 -11870.4925 -4586.5393 -1390.0699 -72.1778 79.9155 -173.9586 -62.8950 -75.4003 -45.4944 -2797.1493 -2224.4050 -1052.0918 -76.6801 29.1504 -85.0861 0 -1138.0015925 5.871E-9 1.245E-5 8.119511,-7.0662875,-1.0532234,8.62718,1.91918,-3.5980393 C01 [X(C24H33N1O2)] 0.3296802 -0.5715528 0.1533737 @ -0.000010269 0.000038752 0.000033186 0.000014019 -0.000021196 -0.000014135 -0.000010330 -0.000019107 0.000016546 0.000004409 -0.000018291 -0.000018904 0.000014029 0.000007219 -0.000008436 0.000002633 -0.000000731 0.000002101 -0.000002215 -0.000000436 -0.000003168 -0.000008787 -0.000006579 -0.000002323 -0.000001395 0.000002477 0.000000901 0.000007342 0.000014708 -0.000012155 -0.000024598 0.000016967 -0.000013598 0.000001760 -0.000028601 -0.000011373 0.000022552 -0.000026614 -0.000064465 0.000042622 0.000047566 0.000050007 0.000018675 -0.000002671 0.000006437 -0.000016377 0.000003758 0.000023410 0.000022115 0.000012595 -0.000015008 -0.000011517 -0.000018612 -0.000010265 -0.000002661 -0.000003636 0.000004411 0.000006269 -0.000010924 -0.000012661 -0.000009765 0.000000626 0.000015632 0.000000971 0.000004093 0.000001133 -0.000009624 -0.000004163 0.000001029 -0.000019543 -0.000007273 -0.000006968 -0.000009973 -0.000006173 0.000003810 0.000015117 0.000003890 0.000005564 -0.000003732 0.000003243 -0.000007228 0.000005025 0.000011323 0.000002304 -0.000006318 -0.000000713 0.000002746 -0.000004789 -0.000002782 -0.000005692 -0.000001788 0.000001292 -0.000001511 -0.000002660 0.000005929 0.000000884 0.000000464 0.000001348 -0.000002916 0.000000160 0.000000126 -0.000001011 0.000004203 0.000004994 0.000000715 0.000002059 0.000000293 -0.000002742 -0.000000222 -0.000002058 -0.000004381 0.000001839 0.000000680 -0.000005203 0.000018700 0.000019401 0.000013272 -0.000003422 -0.000003663 0.000009674 -0.000012261 -0.000010254 -0.000003027 0.000002126 -0.000013309 0.000000514 -0.000003987 0.000010972 0.000001998 0.000007754 0.000002201 0.000012430 -0.000003283 -0.000007165 0.000007445 -0.000004319 -0.000010996 -0.000006790 -0.000011719 -0.000000852 -0.000002542 -0.000005699 0.000000120 0.000005247 -0.000003680 -0.000001092 0.000001348 -0.000009862 0.000002168 0.000008844 -0.000001443 0.000016529 -0.000006730 0.000008412 -0.000000023 0.000004137 -0.000002394 -0.000005145 0.000004090 -0.000002357 -0.000003650 0.000000885 0.000001177 0.000002425 0.000000042 0.000001047 0.000000907 -0.000000893 -0.000002887 -0.000001241 0.000002310 -0.000001784 -0.000002442 0.000003772 0.000001860 0.000002071 -0.000003687 -0.000001678 0.000001719 0.000000993 334.26229999999975 AuxInfo=1/0/N:26,27,9,22,24,23,25,7,8,18,20,19,21,5,6,14,15,10,12,16,17,4,11,13,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:60OONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s2s10;s1s11;s1;s13;s13;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000215165 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:26,27,9,22,24,23,25,7,8,18,20,19,21,5,6,14,15,10,12,16,17,4,11,13,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:60OONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s2s10;s1s11;s1;s13;s13;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12687.inp" -scrdir="/scratch/" chk=000215165-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 000215165 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000088 0.068082 0.022316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.633600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2457.3555808305 336 780 336 100 100 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 60 60 60 1.00e+00 60 T C24H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:26,27,9,22,24,23,25,7,8,18,20,19,21,5,6,14,15,10,12,16,17,4,11,13,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:60OONCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s2s10;s1s11;s1;s13;s13;s14;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s2;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403440 0.1022184 0.0820983 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= 26106 NPrTT= 130971 LenC2= 21667 LenP2D= 64647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.08D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 322 322 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1137.52240002014 -1137.67340412253 -0.151004102388 -1137.98459542286 -0.311191300333 -1137.99211534819 -0.007519925325 -1138.00029697421 -0.008181626021 -1138.00071443534 -0.000417461137 -1138.00074675108 -0.000032315733 -1138.00075873722 -0.000011986140 -1138.00129444858 -0.000535711362 -1138.00133766391 -0.000043215332 -1138.00133641122 0.000001252688 -1138.00133796125 -0.000001550030 -1138.00133797473 -0.000000013475 -1138.00133797665 -0.000000001928 -1138.00133797676 -0.000000000105 -1138.00133797677 -0.000000000006 -1138.00133798 16 1.131961376132e+03 -7.561753427679e+03 2.834435132740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361954 IEndB= 361954 NGot= 939524096 MDV= 939292015 LenX= 939292015 LenY= 939178678 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523156 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 4.30D+02 6.01D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.03D+02 1.70D+00. 180 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 3.48D-01 4.65D-02. 180 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 6.28D-05 4.57D-04. 96 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.51D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 2.01D-12 8.52D-08. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.42D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 830 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.939 4.563 262.341 -14.457 -11.880 207.740 521.052 -17.560 448.771 -37.574 -33.097 372.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11106.500S 2017-11-24T10:57:34.000+01:00 -18.76651 -18.74892 -13.97712 -9.95708 -9.94676 -9.93939 -9.92079 -9.91514 -9.91161 -9.90979 -9.90547 -9.90546 -9.90440 -9.90386 -9.90333 -9.90162 -9.90033 -9.89991 -9.89979 -9.89925 -9.89809 -9.89361 -9.88920 -9.88818 -9.88745 -9.88687 -9.88469 -0.93743 -0.91259 -0.81991 -0.77709 -0.77146 -0.73990 -0.72842 -0.69490 -0.68555 -0.67176 -0.66708 -0.66418 -0.65856 -0.64231 -0.61571 -0.59702 -0.55497 -0.54377 -0.54364 -0.53883 -0.53426 -0.53016 -0.52207 -0.50648 -0.49536 -0.46208 -0.45573 -0.44446 -0.43990 -0.43491 -0.41953 -0.41163 -0.40954 -0.40566 -0.40448 -0.39718 -0.39390 -0.38579 -0.38347 -0.37899 -0.37202 -0.37045 -0.36999 -0.36424 -0.35328 -0.34616 -0.34479 -0.34018 -0.33784 -0.32797 -0.32624 -0.32452 -0.31604 -0.30919 -0.30682 -0.29975 -0.29630 -0.29623 -0.29541 -0.29161 -0.28844 -0.27421 -0.27009 -0.26771 -0.26388 -0.25768 -0.22473 -0.22162 -0.22013 -0.21614 -0.21311 -0.20340 -0.16576 -0.03913 -0.03616 -0.03335 -0.02977 0.03231 0.05586 0.06658 0.07443 0.08131 0.08774 0.09123 0.09603 0.10106 0.10164 0.10598 0.10836 0.11006 0.11082 0.11818 0.12564 0.12641 0.13017 0.13190 0.13437 0.13851 0.13943 0.14378 0.14642 0.15054 0.15292 0.15777 0.16169 0.16305 0.16858 0.17183 0.17683 0.18057 0.18298 0.18650 0.19055 0.19541 0.19659 0.19874 0.20126 0.20595 0.20761 0.21349 0.21714 0.22160 0.22265 0.22585 0.22737 0.23236 0.23539 0.24011 0.24384 0.25086 0.25308 0.26258 0.26860 0.27621 0.27984 0.28225 0.28543 0.28854 0.29551 0.29747 0.30387 0.30710 0.31102 0.31398 0.32292 0.32430 0.32715 0.33136 0.34198 0.34680 0.35130 0.35367 0.35516 0.35722 0.36527 0.36791 0.37006 0.37104 0.37432 0.37788 0.38355 0.38608 0.39484 0.39653 0.40130 0.40728 0.40783 0.41229 0.41495 0.41751 0.42346 0.42598 0.43222 0.43363 0.43731 0.43905 0.44264 0.44973 0.45041 0.46242 0.47148 0.47743 0.48409 0.48898 0.48907 0.49513 0.49991 0.50318 0.50763 0.51522 0.52893 0.53762 0.54424 0.54589 0.55363 0.57222 0.58199 0.59462 0.60344 0.62154 0.63106 0.63358 0.63623 0.64665 0.65500 0.66509 0.67717 0.69131 0.70279 0.70493 0.71139 0.72979 0.73536 0.74241 0.76751 0.78048 0.78329 0.80316 0.83101 0.84281 0.85089 0.87402 0.88076 0.90008 0.91240 0.91590 0.91962 0.92594 0.93154 0.94261 0.95205 0.97057 0.97598 0.97934 0.98621 0.99127 0.99490 1.00810 1.02077 1.03105 1.03988 1.05348 1.05687 1.06806 1.08099 1.08612 1.08951 1.10062 1.11533 1.11816 1.12997 1.13683 1.14720 1.15187 1.15530 1.15980 1.17445 1.18508 1.19356 1.20009 1.21000 1.21671 1.22794 1.24762 1.24826 1.27378 1.30702 1.32119 1.33719 1.34592 1.38758 1.40551 1.41027 1.42522 1.43393 1.45751 1.47254 1.51718 1.52827 1.66432 1.73323 1.77315 22.29679 22.36657 22.46498 22.49803 22.52788 22.55422 22.55840 22.56841 22.57455 22.59348 22.61292 22.61744 22.64086 22.65189 22.66131 22.67295 22.67792 22.68294 22.69132 22.69862 22.70617 22.71604 22.78527 22.80154 31.55580 41.52456 41.54484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.335713 -0.445710 -0.331935 -0.037743 -0.408135 -0.450011 -0.394528 -0.396369 -0.384371 -0.416252 -0.127221 -0.296023 0.040083 -0.587236 -0.595685 0.483571 0.508296 -0.388438 -0.372346 -0.464760 -0.451602 -0.225653 -0.238960 -0.220352 -0.222542 -0.263850 -0.246008 0.201351 0.213976 0.178007 0.183214 0.216268 0.197894 0.193255 0.194432 0.198327 0.187800 0.199267 0.231119 0.225389 0.220413 0.208277 0.207516 0.227599 0.208827 0.250740 0.209232 0.215248 0.230251 0.344963 0.276025 0.237513 0.230078 0.227542 0.225760 0.226516 0.223414 0.225069 0.226268 0.227947 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 O O 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 -0.335713 -0.100748 -0.100816 0.163607 -0.016152 -0.050529 -0.003379 -0.003610 0.002696 0.029550 0.081057 0.139091 0.248910 -0.127264 -0.150187 0.483571 0.508296 -0.112412 -0.134833 -0.234681 -0.224061 0.000106 -0.012444 0.003062 0.002526 -0.037583 -0.018061 0.00000 2.92006009e-01 5.88724754e-01 -1.64018754e-01 3.27938654e+02 4.56298280e+00 2.62340987e+02 -1.44565725e+01 -1.18804082e+01 2.07740350e+02 -13.4982 -4.9509 0.0001 0.0004 0.0007 1.7727 7.2287 10.5926 18.3479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1878 10.0315 17.5290 25.8068 37.0247 40.1525 42.4697 54.3852 72.4181 87.4166 104.3382 108.7443 128.4670 156.7779 182.2371 193.2768 214.8109 228.6284 239.2447 256.4837 267.2950 283.1873 307.2320 325.5257 333.2973 385.2825 405.3490 406.8008 409.7586 418.7483 435.4862 437.5877 456.4259 464.4309 475.9858 486.2454 510.8717 563.1591 569.0036 594.4867 617.9374 618.4302 661.5037 667.9372 706.6527 710.4726 740.7357 751.5069 775.3174 777.7823 790.3190 805.9671 826.9299 840.1640 841.3352 856.2300 859.5449 878.2736 881.7800 892.5905 911.9493 915.6916 918.4157 929.0383 946.1530 961.2601 969.6402 979.1014 981.0632 990.2016 991.4231 992.5057 995.9045 998.0576 1006.5383 1027.5002 1029.5661 1041.0213 1043.8901 1051.8201 1069.7833 1077.3382 1080.8731 1082.6189 1092.4132 1110.5463 1112.4790 1139.7386 1147.0034 1169.4934 1170.9789 1183.0494 1186.0430 1187.5796 1195.5527 1198.4599 1204.4376 1213.7710 1215.1058 1221.9478 1241.7686 1248.3664 1250.3896 1255.4319 1259.2885 1301.6257 1304.5925 1308.5142 1322.7111 1326.8275 1329.6197 1332.0273 1334.6528 1339.6326 1341.2877 1342.8122 1353.8455 1362.2490 1363.9755 1372.6345 1378.7382 1381.0921 1384.1016 1435.7478 1438.0514 1448.4840 1451.6080 1453.2356 1459.9031 1461.4492 1462.3993 1463.3833 1471.0311 1477.4084 1479.3156 1482.8480 1483.7688 1590.2074 1590.3027 1613.2647 1614.8045 2925.1491 2948.6709 2950.2170 2957.0508 2962.5040 2963.2518 2965.6211 2966.2415 2967.0564 2974.4029 2993.5808 3020.7225 3021.7755 3023.1002 3027.4899 3028.1685 3029.2219 3034.4703 3039.6980 3042.4674 3047.2325 3111.9751 3112.6737 3123.2181 3123.6443 3136.2506 3136.7204 3146.9137 3152.2455 3162.3169 3163.1350 3414.5600 3529.8558 4.3940 4.1330 4.2675 3.6640 3.9161 4.5607 4.3230 4.3272 3.9414 4.0006 4.4182 4.1716 4.3131 2.8855 3.7413 3.5543 2.3935 1.8485 3.7461 4.8260 3.3705 4.4323 3.3359 1.8039 2.3346 2.4847 2.8398 2.6190 2.3388 1.3304 2.3919 2.3906 2.7194 2.2609 2.7300 4.4425 3.3768 2.2833 4.0233 2.9310 6.1972 6.0969 2.7316 1.7224 1.9519 1.8269 2.0441 1.8132 2.4823 1.8656 1.8968 3.3146 3.0635 2.5206 2.3105 1.2571 1.2538 1.7357 1.8466 1.5121 1.9777 1.7006 1.7883 1.6168 2.4641 2.9320 2.1814 1.3953 1.5091 5.0426 3.1550 1.5837 1.8190 1.6841 2.6843 2.1806 2.1368 1.7858 2.4034 1.1021 1.4249 1.6344 1.9626 1.8190 2.2588 2.4367 2.1603 3.4120 1.7962 1.0589 1.0610 1.2956 1.1234 1.2134 1.4202 1.4455 1.4918 1.9947 1.6037 1.5180 1.1990 1.2597 1.3146 1.2851 1.3511 1.2555 1.2909 1.4701 1.2425 1.3570 1.2604 1.3149 1.3933 1.4594 1.4527 1.4577 1.4297 1.3982 1.5076 1.4959 2.0622 4.1109 2.4725 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0.9311 1.0083 1.1960 1.2232 1.2750 1.7315 1.3951 1.3355 1.0893 1.1567 1.2110 1.1934 1.2624 1.2532 1.2944 1.4831 1.2808 1.4075 1.3129 1.3746 1.4622 1.5431 1.5398 1.5486 1.5439 1.5287 1.6526 1.6606 2.3097 4.6199 2.7908 2.0108 2.2639 1.5867 1.5037 1.5214 1.3767 1.3731 1.3738 1.3773 1.3802 1.4458 1.4123 2.8725 2.8505 8.9254 8.9708 9.4270 9.4536 5.3817 5.4937 5.4639 5.5038 5.4802 5.5074 5.5500 5.4998 5.5243 5.6068 5.6013 5.8452 5.8993 5.9013 5.9275 5.9388 5.9789 5.9554 5.9434 6.0130 6.0169 6.2040 6.2017 6.2411 6.2467 6.3259 6.3344 6.3902 6.4130 6.4891 6.4828 7.3736 7.8194 0.0329 0.1755 0.0215 0.1715 0.1435 0.0347 0.2203 0.1261 0.4438 0.4237 0.6944 0.3012 1.5110 6.2243 6.9481 1.9181 2.7900 0.6955 2.1336 8.6317 0.9933 3.1162 0.9146 1.3133 2.2041 0.6209 0.3116 5.5996 1.1615 105.1693 2.4313 14.2014 2.0025 2.5394 13.0831 5.1299 34.7482 1.3587 2.8891 9.8527 0.6545 0.5211 15.1064 64.8228 33.8109 55.6895 24.7386 55.7480 4.6372 8.5345 2.3001 2.0853 1.3780 4.9540 17.3015 0.3801 0.0303 7.0581 6.2847 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