Gaussian 09 GINC-KIMIK2023 CBGUSER 000201692 EM64L-G09RevD.01 8-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 360.34589999999974 0 1 AuxInfo=1/0/N:28,26,27,9,10,14,21,23,24,20,5,6,7,8,13,15,11,12,22,25,17,16,19,18,4,2,3,1/E:(4,5)(11,12)(13,14)(17,18)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60SNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6s9;s2s7;s2s8;s2;s13;s3s14;s3;s3;s1s16;s1s17;s16;s17;s18;s19;s20;s22s24;s21;s23s26;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21477.inp" -scrdir="/scratch/" chk=000201692.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 000201692 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R63 R64 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 28 18 19 11 12 13 15 16 17 5 6 7 8 9 29 30 10 31 32 11 33 34 12 35 36 10 37 38 39 40 41 42 43 44 14 45 46 15 47 48 49 50 18 20 19 21 22 23 24 51 26 52 25 53 27 54 25 55 28 27 56 57 58 59 60 1.7504 1.7483 1.4999 1.5007 1.5014 1.4936 1.4281 1.4215 1.5545 1.5521 1.5457 1.5428 1.5376 1.1036 1.1003 1.5384 1.101 1.1033 1.5356 1.1051 1.1077 1.5359 1.1084 1.1047 1.5416 1.1021 1.1033 1.103 1.1023 1.1117 1.1123 1.1109 1.1137 1.538 1.1108 1.1142 1.5366 1.108 1.1084 1.1139 1.1201 1.408 1.4125 1.4086 1.4163 1.3921 1.3953 1.3936 1.0905 1.3915 1.0936 1.404 1.0913 1.3962 1.0916 1.4029 1.0893 1.4937 1.4005 1.09 1.0864 1.0993 1.0999 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A114 A115 A116 A117 A118 A119 A120 A121 18 11 11 12 15 15 16 5 5 5 6 6 7 4 4 4 9 9 29 4 4 4 10 10 31 4 4 4 11 11 33 4 4 4 12 12 35 5 5 5 10 10 37 6 6 6 9 9 39 2 2 2 7 7 41 2 2 2 8 8 43 2 2 2 14 14 45 13 13 13 15 15 47 3 3 3 14 14 49 3 3 18 3 3 19 1 1 16 1 1 17 16 16 24 17 17 26 18 18 25 19 19 27 20 20 25 22 22 24 21 21 27 23 23 26 25 25 25 58 58 59 1 2 2 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 28 28 28 28 28 28 19 12 13 13 16 17 17 6 7 8 7 8 8 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 10 37 38 37 38 38 9 39 40 39 40 40 7 41 42 41 42 42 8 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 14 49 50 49 50 50 18 20 20 19 21 21 16 22 22 17 23 23 24 51 51 26 52 52 25 53 53 27 54 54 25 55 55 24 28 28 27 56 56 26 57 57 58 59 60 59 60 60 102.3375 110.6862 111.0284 110.5317 117.2985 118.2395 122.546 104.0798 110.0016 110.6765 111.4062 112.2079 108.4337 106.5483 110.3908 111.9926 110.1604 111.7565 106.0446 106.8642 111.6666 110.3556 111.6059 110.3065 106.0912 112.3606 109.9404 109.2044 109.7054 109.0617 106.3842 112.1771 109.0235 110.6773 109.0607 109.4614 106.2525 107.053 111.0369 110.7009 111.2591 110.5622 106.2818 107.2491 110.7954 110.8759 110.5903 111.1252 106.2535 110.0423 107.7909 112.6747 109.4138 109.9362 106.8712 109.874 112.8006 107.6937 110.0116 109.3063 107.0415 109.8619 113.1034 109.0374 109.6121 108.8982 106.1936 112.4158 109.989 109.1175 108.7633 110.3547 106.0004 112.7204 108.6303 109.2096 110.266 109.706 106.0832 122.7971 119.3578 117.7776 122.5575 119.4752 117.8872 121.4234 116.831 121.6992 121.5788 116.8464 121.4778 120.6506 119.9299 119.4172 120.3963 119.6773 119.9226 120.0034 120.2802 119.7159 119.8492 120.2634 119.8858 120.901 119.215 119.8829 118.9552 119.9708 121.0737 120.8409 119.4371 119.7212 119.4792 120.2289 120.2918 111.3888 111.0967 112.7331 107.2627 107.0416 107.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 19 19 18 18 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 16 16 16 17 17 17 15 15 17 17 15 15 16 16 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 2 2 2 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 3 3 20 20 3 3 18 18 3 3 21 21 3 3 19 19 1 1 16 16 1 1 17 17 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 20 20 55 55 22 22 22 24 24 24 21 21 56 56 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 25 25 26 26 26 26 18 18 19 19 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 27 27 27 27 16 22 17 23 7 41 42 7 41 42 8 43 44 8 43 44 14 45 46 14 45 46 14 49 50 14 49 50 18 20 18 20 19 21 19 21 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 10 37 38 10 37 38 10 37 38 9 39 40 9 39 40 9 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 6 39 40 6 39 40 6 39 40 15 47 48 15 47 48 15 47 48 3 49 50 3 49 50 3 49 50 1 22 1 22 24 51 24 51 1 23 1 23 26 52 26 52 25 53 25 53 27 54 27 54 25 55 25 55 27 56 27 56 24 28 24 28 26 57 26 57 22 28 22 28 58 59 60 58 59 60 23 57 23 57 23.3183 -159.1193 -25.0941 158.4367 -59.6401 -178.8918 63.4373 177.212 57.9602 -59.7107 60.0194 -63.1204 178.9881 -176.5457 60.3145 -57.577 -80.1045 42.7228 160.624 156.6588 -80.514 37.3873 -76.8932 45.6169 160.8977 87.7693 -149.7206 -34.4399 149.3736 -33.6811 -14.5788 162.3664 -151.1179 32.2084 12.6914 -163.9823 28.3345 -91.271 150.8161 -91.1198 149.2747 31.3618 149.0755 29.47 -88.4429 -26.9324 -149.2389 93.0187 91.5632 -30.7433 -148.4857 -146.6411 91.0525 -26.6899 -174.774 62.7401 -53.6268 70.343 -52.1429 -168.5098 -53.6157 -176.1016 67.5315 174.7248 53.8225 -62.7 -69.4943 169.6034 53.0809 53.9837 -66.9186 176.5589 -19.1957 -140.818 101.3779 100.5591 -21.0632 -138.8673 -141.8259 96.5519 -21.2522 15.5478 -105.2375 137.0352 137.8924 17.1071 -100.6203 -104.4348 134.7799 17.0525 57.2093 175.4655 -67.4592 179.8279 -61.9159 55.1594 -64.0197 54.2365 171.3118 -58.0028 66.7611 -175.9765 62.878 -172.3581 -55.0957 178.7358 -56.5003 60.7621 2.2721 123.1871 -119.0585 123.7544 -115.3306 2.4238 -118.3898 2.5252 120.2797 -62.9968 58.3556 174.2377 172.1396 -66.508 49.3741 56.3599 177.7123 -66.4056 -79.9732 158.4393 41.9561 157.9765 36.3889 -80.0943 42.0933 -79.4942 164.0226 -6.6514 175.9053 176.3578 -1.0855 -176.9545 2.494 0.1433 179.5919 10.1891 -173.5049 -173.087 3.2189 174.7005 -6.0119 -2.1278 177.1599 -176.1891 3.5602 1.3661 -178.8846 174.2457 -5.2795 -2.2273 178.2475 0.5135 -179.8654 -178.9378 0.6833 0.0743 -179.6009 -179.2116 1.1131 -0.6757 179.5341 179.5736 -0.2166 0.077 -179.8421 179.604 -0.3151 -0.2494 179.5384 -179.868 -0.0802 -56.6616 62.857 -177.0167 123.5527 -116.9287 3.1976 0.9834 -179.0975 -179.3422 0.5768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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= 27966 NPrTT= 139284 LenC2= 22608 LenP2D= 68085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.47D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00126 0.00234 0.00355 0.00431 0.00446 0.00541 0.00595 0.00713 0.00786 0.00931 0.01520 0.01547 0.01564 0.01768 0.01795 0.01851 0.01917 0.01924 0.01977 0.02008 0.02075 0.02091 0.02103 0.02112 0.02118 0.02124 0.02131 0.02132 0.02147 0.02154 0.02173 0.02252 0.02334 0.03146 0.03735 0.03962 0.04029 0.04217 0.04344 0.04482 0.04673 0.04723 0.04812 0.04881 0.04922 0.05001 0.05087 0.05301 0.05403 0.05482 0.05524 0.05555 0.05686 0.05870 0.05965 0.07094 0.07156 0.07172 0.07188 0.07203 0.07213 0.07349 0.07709 0.08194 0.08261 0.08306 0.08826 0.08873 0.09004 0.09141 0.09298 0.09442 0.09844 0.10436 0.11389 0.11998 0.12352 0.12455 0.12794 0.12871 0.14824 0.15665 0.15904 0.15986 0.15996 0.15998 0.16001 0.16005 0.16010 0.16114 0.16221 0.16401 0.18371 0.19672 0.20420 0.21889 0.22006 0.22190 0.22464 0.22720 0.23313 0.23358 0.23607 0.23736 0.24352 0.24684 0.25312 0.25413 0.25690 0.26029 0.26186 0.27149 0.27356 0.27593 0.28082 0.28128 0.28810 0.29109 0.29337 0.29579 0.30343 0.31334 0.31420 0.31818 0.32178 0.32189 0.32275 0.32375 0.32435 0.32531 0.32667 0.32734 0.32783 0.32819 0.32869 0.32992 0.33110 0.33156 0.33207 0.33278 0.33332 0.33351 0.33399 0.33429 0.33464 0.33561 0.33643 0.33714 0.33825 0.33924 0.34156 0.34616 0.34633 0.34657 0.34794 0.34828 0.34926 0.35230 0.36359 0.39261 0.39835 0.41040 0.41479 0.41579 0.43952 0.44522 0.44695 0.45633 0.45923 0.46112 0.46798 0.47654 0.52560 RFO step: Lambda=-9.86594246D-09. 1 2 3 0.00418898 0.00004102 0.00000000 0.00003955 0.00000026 0.00000026 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 R63 R64 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 A114 A115 A116 A117 A118 A119 A120 A121 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 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 3.47360 3.47370 2.80105 2.80643 2.80308 2.80167 2.70082 2.69973 2.94057 2.95107 2.94515 2.92993 2.93724 2.09557 2.09049 2.94679 2.08781 2.09464 2.91553 2.09336 2.09421 2.91282 2.09486 2.09507 2.96369 2.08771 2.08916 2.08945 2.08792 2.09001 2.12098 2.11955 2.08963 2.92229 2.11449 2.09039 2.92202 2.09379 2.08962 2.09835 2.08197 2.68821 2.68313 2.69093 2.68799 2.65760 2.66154 2.66833 2.06715 2.66730 2.06685 2.68302 2.07192 2.67231 2.06986 2.67478 2.07212 2.87001 2.66952 2.07047 2.06875 2.09231 2.08939 2.08581 1.69810 1.93941 1.97697 1.97782 2.07691 2.08886 2.08795 1.76564 1.93515 1.95131 1.94579 1.97948 1.88576 1.84502 1.89703 1.95930 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0.00132 0.00135 0.00116 0.00128 0.00130 0.00120 0.00132 0.00134 0.00126 0.00138 0.00140 0.00130 0.00142 0.00144 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00012 -0.00010 -0.00007 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 -0.00142 -0.00158 -0.00157 -0.00157 -0.00174 -0.00172 -0.00161 -0.00178 -0.00176 -0.00057 -0.00052 -0.00050 -0.00053 -0.00048 -0.00046 -0.00054 -0.00049 -0.00047 -0.00072 -0.00069 -0.00067 -0.00074 -0.00070 -0.00068 -0.00077 -0.00073 -0.00071 -0.00018 0.00015 -0.00045 -0.00011 -0.00020 0.00018 0.00007 0.00045 -0.00009 -0.00003 -0.00007 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00020 0.00014 -0.00014 -0.00021 0.00007 0.00005 0.00001 0.00000 0.00023 0.00025 -0.00015 -0.00013 0.00001 0.00000 0.00005 0.00004 0.00043 0.00163 0.00049 0.00170 0.00000 -0.00001 0.00001 0.00000 -0.00047 -0.00169 -0.00049 -0.00171 0.02079 0.02075 0.02027 0.02205 0.02201 0.02153 -0.00001 -0.00001 -0.00001 0.00000 3.47362 3.47367 2.80107 2.80646 2.80311 2.80167 2.70083 2.69976 2.94060 2.95107 2.94512 2.92990 2.93736 2.09555 2.09049 2.94667 2.08781 2.09465 2.91553 2.09336 2.09421 2.91280 2.09486 2.09507 2.96369 2.08771 2.08915 2.08946 2.08792 2.09001 2.12097 2.11954 2.08962 2.92231 2.11449 2.09039 2.92202 2.09379 2.08962 2.09834 2.08197 2.68827 2.68308 2.69095 2.68798 2.65756 2.66155 2.66838 2.06714 2.66730 2.06685 2.68306 2.07193 2.67231 2.06986 2.67474 2.07211 2.87001 2.66952 2.07047 2.06875 2.09216 2.08958 2.08580 1.69807 1.93939 1.97689 1.97774 2.07684 2.08886 2.08792 1.76562 1.93515 1.95136 1.94582 1.97946 1.88572 1.84513 1.89702 1.95925 1.92166 1.96914 1.87115 1.84456 1.97745 1.89621 1.95839 1.92119 1.86575 1.96613 1.93068 1.89609 1.90519 1.88862 1.87440 1.97038 1.90681 1.91498 1.88370 1.90972 1.87566 1.83978 1.94892 1.92961 1.95584 1.92729 1.86372 1.84779 1.93486 1.94038 1.92900 1.95200 1.86126 1.93893 1.90134 1.93491 1.90808 1.91778 1.86094 1.92948 1.94461 1.88717 1.91407 1.91535 1.87199 1.96209 1.95131 1.88445 1.90697 1.88767 1.86773 1.94614 1.92914 1.90120 1.88203 1.94032 1.86337 1.96084 1.94872 1.87596 1.93474 1.84994 1.88851 2.10685 2.12866 2.04761 2.10094 2.12807 2.05407 2.07057 2.08931 2.12180 2.07555 2.08634 2.11976 2.11133 2.09055 2.08128 2.11025 2.09109 2.08177 2.11193 2.07932 2.09179 2.09658 2.08303 2.10344 2.12099 2.07757 2.08455 2.05194 2.10754 2.12368 2.10488 2.08178 2.09634 2.07991 2.09621 2.10704 1.94519 1.94565 1.94272 1.86909 1.87661 1.88098 0.64754 -2.55225 -0.64109 2.55899 -1.03043 -3.13332 1.10731 3.00304 0.90015 -1.14241 1.03501 -1.09813 3.13207 -2.99891 1.15114 -0.90185 -1.37268 0.77973 2.82969 2.68060 -1.45017 0.59979 -1.09460 1.09161 -3.12304 2.30666 -1.79032 0.27822 2.72845 -0.42605 -0.67267 2.45602 -2.72271 0.43519 0.68021 -2.44508 0.68392 -1.37861 2.83777 -1.38167 2.83899 0.77218 2.79596 0.73343 -1.33338 -0.65620 -2.80741 1.40507 1.40166 -0.74956 -2.82026 -2.74833 1.38365 -0.68706 -3.04072 1.10480 -0.94852 1.28963 -0.84803 -2.90135 -0.89669 -3.03436 1.19551 3.04306 0.94701 -1.10510 -1.25729 2.92984 0.87773 0.90896 -1.18709 3.04398 -0.45536 -2.58326 1.62754 1.59065 -0.53726 -2.60964 -2.60294 1.55234 -0.52004 0.38848 -1.70404 2.51191 2.55173 0.45920 -1.60803 -1.65601 2.53465 0.46742 0.97758 3.07649 -1.17004 3.12951 -1.05477 0.98189 -1.11894 0.97997 3.01663 -0.99587 1.15508 -3.07595 1.11340 -3.01884 -0.96668 -3.13383 -0.98288 1.06927 0.03924 2.13560 -2.07670 2.16266 -2.02416 0.04672 -2.04520 0.05116 2.12204 -1.03044 1.06284 3.10492 3.07573 -1.11417 0.92792 1.04848 -3.14142 -1.09933 -1.13023 2.95912 0.91379 3.03210 0.83826 -1.20707 0.99511 -1.19873 3.03913 -0.09606 3.10487 3.05786 -0.02440 -3.13797 -0.00411 -0.00887 3.12500 0.08077 -3.12049 -3.07646 0.00548 -3.12839 0.02593 0.02909 -3.09977 -3.03922 0.08385 0.04241 -3.11771 3.04617 -0.07808 -0.03540 3.12354 0.02507 -3.13038 -3.10884 0.01889 -0.03409 3.12769 3.09484 -0.02656 -0.02552 3.10785 3.13473 -0.01509 0.03047 -3.11861 -3.12867 0.00543 -0.00768 -3.14097 -3.13536 0.01454 -1.20457 0.88282 2.98366 1.92845 -2.26734 -0.16651 0.00378 -3.13028 3.12501 -0.00904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.046835 0.004189 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.573727e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 28 18 19 11 12 13 15 16 17 5 6 7 8 9 29 30 10 31 32 11 33 34 12 35 36 10 37 38 39 40 41 42 43 44 14 45 46 15 47 48 49 50 18 20 19 21 22 23 24 51 26 52 25 53 27 54 25 55 28 27 56 57 58 59 60 1.8382 1.8382 1.4823 1.4851 1.4833 1.4826 1.4292 1.4286 1.5561 1.5616 1.5585 1.5504 1.5543 1.1089 1.1062 1.5594 1.1048 1.1084 1.5428 1.1078 1.1082 1.5414 1.1086 1.1087 1.5683 1.1048 1.1055 1.1057 1.1049 1.106 1.1224 1.1216 1.1058 1.5464 1.1189 1.1062 1.5463 1.108 1.1058 1.1104 1.1017 1.4225 1.4198 1.424 1.4224 1.4063 1.4084 1.412 1.0939 1.4115 1.0937 1.4198 1.0964 1.4141 1.0953 1.4154 1.0965 1.5187 1.4127 1.0956 1.0947 1.1072 1.1057 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A114 A115 A116 A117 A118 A119 A120 A121 18 11 11 12 15 15 16 5 5 5 6 6 7 4 4 4 9 9 29 4 4 4 10 10 31 4 4 4 11 11 33 4 4 4 12 12 35 5 5 5 10 10 37 6 6 6 9 9 39 2 2 2 7 7 41 2 2 2 8 8 43 2 2 2 14 14 45 13 13 13 15 15 47 3 3 3 14 14 49 3 3 18 3 3 19 1 1 16 1 1 17 16 16 24 17 17 26 18 18 25 19 19 27 20 20 25 22 22 24 21 21 27 23 23 26 25 25 25 58 58 59 1 2 2 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 28 28 28 28 28 28 19 12 13 13 16 17 17 6 7 8 7 8 8 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 10 37 38 37 38 38 9 39 40 39 40 40 7 41 42 41 42 42 8 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 14 49 50 49 50 50 18 20 20 19 21 21 16 22 22 17 23 23 24 51 51 26 52 52 25 53 53 27 54 54 25 55 55 24 28 28 27 56 56 26 57 57 58 59 60 59 60 60 97.2938 111.1202 113.2719 113.321 118.9979 119.6828 119.6305 101.1637 110.8761 111.8017 111.4857 113.4158 108.0462 105.712 108.6916 112.2597 110.1028 112.8255 107.2099 105.6909 113.2945 108.6468 112.2057 110.0771 106.8981 112.6507 110.6205 108.6386 109.1592 108.2092 107.3953 112.8966 109.2516 109.719 107.9255 109.421 107.4676 105.4077 111.6723 110.5522 112.0659 110.4229 106.784 105.873 110.8651 111.1698 110.5253 111.8365 106.6433 111.0912 108.9401 110.8632 109.3244 109.8809 106.6232 110.5498 111.4199 108.1277 109.6687 109.7402 107.2566 112.42 111.8049 107.969 109.2591 108.1567 107.013 111.5091 110.531 108.9297 107.8281 111.174 106.7627 112.3494 111.6555 107.4797 110.8493 105.9964 108.2043 120.7136 121.9626 117.3197 120.3756 121.9286 117.6895 118.636 119.7084 121.5698 118.9194 119.5389 121.454 120.9707 119.7773 119.2504 120.9087 119.8097 119.2776 121.0042 119.1349 119.8524 120.1247 119.3497 120.5181 121.523 119.0381 119.4342 117.568 120.757 121.6727 120.6007 119.2778 120.1113 119.1704 120.1039 120.7243 111.4389 111.4864 111.3105 107.0949 107.5043 107.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 19 19 18 18 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 16 16 16 17 17 17 15 15 17 17 15 15 16 16 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 2 2 2 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 3 3 20 20 3 3 18 18 3 3 21 21 3 3 19 19 1 1 16 16 1 1 17 17 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 20 20 55 55 22 22 22 24 24 24 21 21 56 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 25 25 26 26 26 18 18 19 19 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 27 27 27 16 22 17 23 7 41 42 7 41 42 8 43 44 8 43 44 14 45 46 14 45 46 14 49 50 14 49 50 18 20 18 20 19 21 19 21 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 10 37 38 10 37 38 10 37 38 9 39 40 9 39 40 9 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 6 39 40 6 39 40 6 39 40 15 47 48 15 47 48 15 47 48 3 49 50 3 49 50 3 49 50 1 22 1 22 24 51 24 51 1 23 1 23 26 52 26 52 25 53 25 53 27 54 27 54 25 55 25 55 27 56 27 56 24 28 24 28 26 57 26 57 22 28 22 28 58 59 60 58 59 60 23 57 23 37.0928 -146.2231 -36.7308 146.6238 -59.0447 -179.531 63.4387 172.0447 51.5584 -65.4719 59.304 -62.917 179.4546 -171.8116 65.9674 -51.661 -78.6293 44.6943 162.149 153.5969 -83.0795 34.3752 -62.6858 62.5738 -178.908 132.1709 -102.5695 15.9487 156.3031 -24.4522 -38.5457 140.699 -155.9829 24.9527 38.9683 -140.0961 39.2095 -78.9611 162.6161 -79.1387 162.6906 44.2678 160.221 42.0504 -76.3724 -37.5686 -160.8226 80.5385 80.3378 -42.9162 -161.5552 -157.4362 79.3099 -39.3291 -174.2127 63.3084 -54.3387 73.898 -48.5809 -166.228 -51.3714 -173.8504 68.5026 174.3469 54.2545 -63.322 -72.0454 167.8622 50.2857 52.0719 -68.0205 174.403 -26.1555 -148.0823 93.1774 91.0686 -30.8581 -149.5985 -149.2035 88.8697 -29.8706 22.1899 -97.71 143.8453 146.1312 26.2313 -92.2134 -94.9569 145.1432 26.6986 56.0114 176.2701 -67.0388 179.3079 -60.4333 56.2577 -64.1105 56.1483 172.8393 -57.0537 66.1883 -176.2331 63.7968 -172.9612 -55.3826 -179.5516 -56.3096 61.269 2.3296 122.4518 -118.8962 124.0016 -115.8763 2.7758 -117.0891 3.033 121.6851 -59.0073 60.9258 177.9275 176.257 -63.8099 53.1918 60.1048 -179.9621 -62.9604 -64.716 169.5845 52.3945 173.7688 48.0693 -69.1207 57.0593 -68.6402 174.1698 -5.493 177.8874 175.2282 -1.3914 -179.7809 -0.2455 -0.5118 179.0236 4.6326 -178.7887 -176.2641 0.3145 -179.2449 1.4869 1.6667 -177.6015 -174.1462 4.7964 2.4378 -178.6196 174.5287 -4.4767 -2.0292 178.9654 1.4229 -179.3721 -178.1149 1.0901 -1.9538 179.2034 177.3183 -1.5245 -1.4864 177.9728 179.5785 -0.9623 1.7459 -178.6829 -179.2605 0.3108 -0.4131 -179.8671 -179.615 0.931 -70.2084 49.3932 169.7893 109.2283 -131.17 -10.7739 0.2172 -179.3513 179.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0 0 0 0 0 0 0 0 0 0 0 360.34589999999974 AuxInfo=1/0/N:28,26,27,9,10,14,21,23,24,20,5,6,7,8,13,15,11,12,22,25,17,16,19,18,4,2,3,1/E:(4,5)(11,12)(13,14)(17,18)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60SNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6s9;s2s7;s2s8;s2;s13;s3s14;s3;s3;s1s16;s1s17;s16;s17;s18;s19;s20;s22s24;s21;s23s26;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3636935 0.0758731 0.0670045 -9.92774 -9.92728 -9.92646 -9.91235 -9.91174 -9.90628 -9.90364 -9.90044 -9.89828 -9.89766 -9.89754 -9.89666 -9.89556 -9.89426 -9.89329 -9.89268 -9.88488 -9.88361 -9.88174 -9.88152 -9.88098 -9.87890 -9.87843 -7.69356 -5.71645 -5.71078 -5.70253 -0.88141 -0.83197 -0.79085 -0.78722 -0.76265 -0.74294 -0.71017 -0.70192 -0.68576 -0.68354 -0.67526 -0.66462 -0.63770 -0.63380 -0.62778 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0.13272 -0.07235 0.08694 0.24931 0.01681 0.02543 0.02147 0.04918 -0.30703 0.21445 0.90292 0.66409 1.92621 -0.74486 0.41180 0.07452 -0.25681 0.39595 0.13762 0.14676 -0.13777 0.33769 0.66726 0.19560 -0.16004 0.00455 0.02518 -0.01801 -0.23484 0.18913 -0.10489 0.92012 -0.32685 0.17836 -0.13587 -0.17810 0.00562 -0.02370 0.08262 0.00011 -0.08338 0.00338 -0.01934 0.00122 0.05732 -0.03711 0.01174 0.01819 -0.08427 -0.06512 -0.03805 0.00961 -0.00047 -0.00712 0.01648 -0.00214 0.00019 0.00342 0.02479 0.01154 0.00582 0.01124 -0.09259 -0.11773 0.06704 0.00142 0.04770 -0.00143 0.01132 -0.00671 0.00435 -0.01043 -0.05193 -0.00347 -0.02072 0.00072 0.00193 -0.01263 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 -1.7530 1.7414 -0.4624 2.5138 -167.1008 -170.3811 -176.0070 7.1420 -0.5499 -5.6312 4.0622 0.7818 -4.8440 7.1420 -0.5499 -5.6312 9.6266 -28.3299 -69.3928 -26.5967 28.1205 -10.3446 -18.6081 0.5405 -12.2917 -15.2704 -16962.4240 -2982.4393 -1234.8371 534.0318 -217.4589 261.6372 275.3884 -250.3457 359.8111 -3418.6863 -3165.4269 -675.9113 50.4801 -80.5197 99.5129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.34589999999974 AuxInfo=1/0/N:28,26,27,9,10,14,21,23,24,20,5,6,7,8,13,15,11,12,22,25,17,16,19,18,4,2,3,1/E:(4,5)(11,12)(13,14)(17,18)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60SNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6s9;s2s7;s2s8;s2;s13;s3s14;s3;s3;s1s16;s1s17;s16;s17;s18;s19;s20;s22s24;s21;s23s26;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097866 0.0833913 0.0736468 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= 322 322 323 323 323 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 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= 27966 NPrTT= 139284 LenC2= 22953 LenP2D= 68721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.61D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 324 325 327 328 328 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1477.24234403859 -1477.35644957648 -0.114105537896 -1477.71640537170 -0.359955795220 -1477.68160470692 0.034800664785 -1477.82400681698 -0.142402110059 -1477.82641773575 -0.002410918773 -1477.82711778640 -0.000700050644 -1477.82730629075 -0.000188504351 -1477.82730867389 -0.000002383138 -1477.82741683061 -0.000108156726 -1477.82747119197 -0.000054361358 -1477.82747039539 0.000000796576 -1477.82747144165 -0.000001046261 -1477.82747145473 -0.000000013073 -1477.82747145585 -0.000000001127 -1477.82747145603 -0.000000000175 -1477.82747145596 0.000000000074 -1477.82747146 17 1.472007364326e+03 -8.989280419592e+03 3.271350256269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394606 IEndB= 394606 NGot= 939524096 MDV= 939270387 LenX= 939270387 LenY= 939146042 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. -6.89668847e-01 6.85122087e-01 -1.81917673e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019409881 -0.006199653 0.044939545 -0.002000977 0.003016489 0.017912763 -0.006811559 0.008695363 0.009207669 -0.000522243 -0.006842891 -0.003241618 0.000820993 -0.003724352 0.000786325 0.003325024 -0.001350385 0.003939263 0.000854320 0.003709626 -0.002871852 0.003073624 -0.001495109 -0.001414825 -0.009250573 0.001635922 -0.008466706 -0.006723731 0.007121416 0.006258413 0.007485103 -0.003105708 -0.010436988 0.006745905 -0.006337935 -0.008468810 0.001272697 -0.006490257 -0.005994635 0.001965247 0.005803321 0.003012561 0.000970369 -0.006257475 -0.015631802 -0.009440749 0.000810881 -0.011709251 -0.005032942 0.004029039 -0.013195543 0.003308247 0.007418557 -0.012774659 -0.011575966 -0.007969677 -0.009910830 -0.006430426 -0.001583985 -0.001902801 0.001078294 0.006138760 -0.005927526 0.003733407 0.003236999 -0.002865494 0.000539777 -0.006311159 0.003801110 0.003832884 0.004691191 -0.002027378 0.004955116 0.004559120 -0.001766756 -0.009789644 -0.008108212 -0.000551758 -0.005062962 -0.009525429 0.001871997 0.010757306 0.003487511 0.000711463 0.000512189 -0.002843346 0.002577691 0.002417312 0.000274688 -0.003191653 0.000914873 0.001550893 0.002217778 0.000482420 -0.003174989 0.000623729 -0.001279986 0.002451721 0.000618193 0.001348140 -0.000894148 0.000725824 0.001935967 0.000687010 -0.000364964 -0.002708520 -0.000352070 0.001927773 -0.001995932 -0.000653551 -0.000980962 -0.000252193 0.001362676 -0.000910877 -0.000572210 0.001807696 -0.000169364 -0.001285026 0.000195244 0.001661056 -0.002602472 -0.001781732 0.002244921 0.000844252 -0.000165189 0.004954098 -0.001108053 0.003725104 0.003458944 -0.002410491 0.004813105 0.000081706 -0.003669304 0.002320849 0.001781262 -0.003895975 0.003317194 -0.003064830 -0.000656290 -0.000308094 0.000228755 0.000996307 -0.000608724 -0.001846564 -0.005007722 -0.004486419 0.005719932 0.008752707 0.011256396 0.005000760 0.001422811 0.000524397 -0.001170888 0.000451787 -0.004142790 0.000583980 0.001148617 -0.001709578 0.002601210 0.002323312 0.000242818 0.001896424 0.002062965 0.003086075 -0.002454239 -0.003469970 -0.001457197 -0.001442233 -0.001406852 -0.005136883 0.002299564 0.001957517 0.001243868 0.004395544 0.003930131 -0.003014220 0.000086246 -0.000666734 0.002817230 -0.003370693 0.044939545 0.006039191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1477.84914214149 -1477.84942150479 -0.000279363294 -1477.84942499239 -0.000003487600 -1477.84941707066 0.000007921724 -1477.84977608792 -0.000359017261 -1477.84979097752 -0.000014889591 -1477.84978951060 0.000001466910 -1477.84981782919 -0.000028318590 -1477.84981961496 -0.000001785766 -1477.84981967322 -0.000000058262 -1477.84981967345 -0.000000000224 -1477.84981967365 -0.000000000207 -1477.84981967362 0.000000000031 -1477.84981967 13 1.470989503650e+03 -8.988575953167e+03 3.271763183598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394606 IEndB= 394606 NGot= 939524096 MDV= 939270387 LenX= 939270387 LenY= 939146042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.090535 -14.027469 -13.978461 -9.949837 -9.947496 -9.932461 -9.932106 -9.925982 -9.910723 -9.910208 -9.909186 -9.905998 -9.905533 -9.903429 -9.903381 -9.903044 -9.902873 -9.900921 -9.900104 -9.897808 -9.893290 -9.889976 -9.883383 -9.883198 -9.882838 -9.879751 -9.879518 -9.879002 -7.691970 -5.714960 -5.710497 -5.701031 -0.878188 -0.832290 -0.780605 -0.775756 -0.756990 -0.728700 -0.706096 -0.697818 -0.679502 -0.676169 -0.670942 -0.661078 -0.629908 -0.629593 -0.625449 -0.601544 -0.583598 -0.559208 -0.553084 -0.545778 -0.540629 -0.523955 -0.506411 -0.497105 -0.495580 -0.485436 -0.458372 -0.452256 -0.432841 -0.427696 -0.423410 -0.415756 -0.410278 -0.405764 -0.403882 -0.399990 -0.396012 -0.387467 -0.383607 -0.378112 -0.374616 -0.370824 -0.370439 -0.360031 -0.352776 -0.350176 -0.343499 -0.335791 -0.332599 -0.331559 -0.325973 -0.318713 -0.318376 -0.312724 -0.311151 -0.309147 -0.297694 -0.296159 -0.294693 -0.286555 -0.285166 -0.283798 -0.282580 -0.265055 -0.259544 -0.256531 -0.253746 -0.251575 -0.250504 -0.225338 -0.218597 -0.193245 -0.157258 -0.155749 -0.039753 -0.036842 -0.033926 -0.015340 0.012999 0.036064 0.073057 0.082095 0.087616 0.091469 0.093743 0.096669 0.097959 0.099376 0.104954 0.108146 0.110081 0.112733 0.115624 0.121019 0.122935 0.128531 0.128909 0.134553 0.136487 0.139379 0.143963 0.149561 0.150649 0.153858 0.157918 0.159936 0.162035 0.165835 0.166258 0.169581 0.172484 0.177288 0.180695 0.182133 0.182585 0.188795 0.196541 0.200914 0.205655 0.207007 0.212639 0.214446 0.217411 0.221738 0.226634 0.230363 0.232258 0.237829 0.243043 0.246964 0.249015 0.251983 0.253964 0.259449 0.264077 0.265836 0.275387 0.281973 0.286183 0.288080 0.292268 0.294040 0.300106 0.304289 0.309866 0.312448 0.316847 0.319466 0.325818 0.331894 0.335774 0.339280 0.345078 0.346662 0.349872 0.354039 0.357493 0.361872 0.363716 0.368257 0.370362 0.373572 0.379092 0.380430 0.382554 0.389692 0.392449 0.398680 0.401309 0.404316 0.405584 0.409761 0.417384 0.422894 0.426960 0.431773 0.435056 0.438431 0.442561 0.445699 0.449534 0.453652 0.459149 0.462074 0.472513 0.475721 0.477774 0.487339 0.490577 0.493437 0.502578 0.509956 0.513685 0.517641 0.527822 0.532858 0.543318 0.557825 0.561395 0.562659 0.579634 0.583812 0.598076 0.611140 0.615788 0.621911 0.625553 0.629911 0.637389 0.640995 0.645243 0.667629 0.675298 0.685725 0.699063 0.712101 0.718895 0.723967 0.737169 0.763251 0.775480 0.787557 0.802083 0.820724 0.826478 0.864660 0.871075 0.876109 0.887496 0.900458 0.902057 0.915975 0.927634 0.934729 0.945626 0.949768 0.957647 0.963588 0.976295 0.980553 0.994259 0.999990 1.006237 1.011563 1.021433 1.023663 1.033284 1.035782 1.042044 1.063710 1.070753 1.073837 1.086947 1.098276 1.110200 1.119211 1.123239 1.137070 1.142247 1.144743 1.154246 1.174254 1.178594 1.182051 1.203386 1.208365 1.217995 1.224108 1.232035 1.233349 1.245873 1.264143 1.276249 1.280216 1.297701 1.299116 1.325219 1.343409 1.363954 1.375497 1.414710 1.428895 1.474033 1.486691 1.505749 1.545096 1.607617 1.627571 5.140677 5.169697 5.267723 7.518689 22.283482 22.349520 22.467135 22.529460 22.547897 22.567399 22.575103 22.581262 22.592987 22.611704 22.616956 22.632665 22.639923 22.648811 22.666715 22.674315 22.680735 22.688498 22.696329 22.705852 22.714396 22.718264 22.724296 22.784165 22.800933 31.560811 31.588825 191.786547 121.095933 22.046430 22.049042 15.955894 15.955479 15.953680 15.954100 15.958007 15.956418 15.957854 15.958156 15.954937 15.957979 15.955715 15.954272 15.954011 15.954753 15.954944 15.956133 15.959761 15.956853 15.956157 15.958809 15.956596 15.958567 15.957208 15.957083 15.956492 18.392297 17.452599 17.459526 17.472823 1.788255 1.685826 1.518563 1.615585 1.323440 1.696308 1.488963 1.596522 1.507212 1.618210 1.424802 1.633418 1.406737 1.733643 1.572994 1.628575 1.479674 1.367943 1.578681 1.480094 1.492873 1.452494 1.394668 1.552535 1.335864 1.318628 1.225537 1.200335 1.069563 1.158781 1.227245 0.964332 1.310234 1.283687 1.136774 1.272807 1.207317 1.282902 1.125208 1.240984 1.324704 1.090681 0.999516 1.146562 1.117777 1.223195 1.295823 1.144855 1.268376 1.232478 1.220288 1.070582 1.445285 1.323996 1.239653 1.339218 1.291657 1.502935 1.189245 1.353372 1.340019 1.370860 1.348001 1.168743 1.305502 1.336650 1.402992 1.431789 1.359417 1.175000 1.232393 1.563564 1.666590 1.696314 1.520745 1.420430 1.436360 1.630930 1.919062 2.409681 1.083484 1.147924 1.284432 1.404020 1.148383 1.598568 1.179652 1.247098 1.178414 1.194371 1.230763 1.232252 1.166068 1.234777 1.271046 1.423750 1.329711 1.273429 1.161753 1.303655 1.191750 1.222616 1.223653 1.282073 1.275008 1.108811 1.144821 1.433111 1.343079 1.252785 1.148780 1.402275 1.256021 1.299738 0.963760 1.428935 1.237557 1.500100 1.104565 1.129673 1.362453 1.467421 1.487214 1.373332 1.339736 1.486842 1.281904 1.450588 1.371465 1.328331 1.285472 1.541309 1.413547 1.486143 1.457644 1.346692 1.333287 1.405819 1.401662 1.384069 1.522160 1.334926 1.544662 1.354941 1.604236 1.486509 1.558895 1.466646 1.714436 1.469269 1.703673 1.501793 1.731179 1.509161 1.498999 1.688501 1.932569 1.944076 1.777686 1.951709 1.680638 1.795195 1.852085 1.896641 1.986044 1.783712 1.885060 1.909878 1.932202 1.834604 1.828035 1.956755 2.193242 2.144304 2.074003 1.880607 2.230833 2.328916 2.126525 2.132998 2.137847 2.126366 2.234321 2.222810 2.040068 2.158004 2.384881 2.243067 2.131538 2.110032 1.944645 2.425055 2.145061 2.022687 2.241203 2.080349 2.036726 1.914635 1.949692 2.085531 2.073918 1.870006 2.085775 2.563303 1.943351 3.165933 2.161951 2.550754 2.452807 2.405824 2.422216 1.971814 2.044875 2.284604 1.961452 2.305624 2.271082 2.043602 2.403597 2.135965 2.217035 2.389067 2.378752 2.378317 2.378053 2.697137 2.728134 2.565782 2.785294 2.790247 2.730776 2.861661 2.917851 2.868907 2.996155 2.925669 2.980175 2.934807 2.946493 2.959369 3.034078 2.980465 2.970911 2.997470 2.990339 2.991418 2.951621 2.909718 2.908120 2.738720 2.699661 2.783026 2.722361 2.699698 2.673594 2.740361 2.846946 2.854358 2.699507 2.756580 2.793892 2.864480 2.721732 2.897344 2.767844 2.658678 2.834411 2.751747 2.740623 2.691409 2.679402 2.977340 2.812995 2.621456 2.785351 2.775278 2.794022 2.887473 2.887166 2.975814 2.925511 3.080484 2.949693 2.987688 2.974690 3.083784 4.094406 3.964111 13.852727 13.867419 13.872631 29.817568 57.408628 57.408998 57.416868 57.411347 57.410648 57.408293 57.408706 57.407698 57.406071 57.403288 57.409752 57.406101 57.396592 57.399296 57.392582 57.390290 57.385587 57.390060 57.395666 57.378031 57.382783 57.389659 57.396587 57.383218 57.385572 80.073244 80.069943 495.347732 1.470989503650D+03 PT27991.200S Wed Nov 8 21:09:20 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74100 1.22741 0.97720 1.00694 1.07496 0.85533 1.79925 1.80041 1.79908 0.21020 0.21007 0.21061 0.71854 0.73258 0.71258 0.53183 0.56858 0.56313 1.15952 0.83073 0.83640 0.79478 0.91634 0.93281 1.12523 0.08926 0.08260 0.32432 1.15909 0.83110 0.80445 0.77537 0.94588 0.98941 1.15928 0.08911 0.13695 0.37335 1.17438 0.81398 0.72743 0.47023 0.86885 0.85636 0.84769 -0.06072 -0.09837 -0.09556 1.17430 0.81411 0.72446 0.65164 0.85636 0.90369 0.90346 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AuxInfo=1/0/N:28,26,27,9,10,14,21,23,24,20,5,6,7,8,13,15,11,12,22,25,17,16,19,18,4,2,3,1/E:(4,5)(11,12)(13,14)(17,18)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60SNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6s9;s2s7;s2s8;s2;s13;s3s14;s3;s3;s1s16;s1s17;s16;s17;s18;s19;s20;s22s24;s21;s23s26;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201692 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C25H32N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.34589999999974 0 1 AuxInfo=1/0/N:28,26,27,9,10,14,21,23,24,20,5,6,7,8,13,15,11,12,22,25,17,16,19,18,4,2,3,1/E:(4,5)(11,12)(13,14)(17,18)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60SNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6s9;s2s7;s2s8;s2;s13;s3s14;s3;s3;s1s16;s1s17;s16;s17;s18;s19;s20;s22s24;s21;s23s26;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23173.inp" -scrdir="/scratch/" chk=000201692-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 000201692 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000064 0.065157 0.022219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.270421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2767.9734733324 352 812 352 106 106 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 C25H32N2S 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 0 360.34589999999974 AuxInfo=1/0/N:28,26,27,9,10,14,21,23,24,20,5,6,7,8,13,15,11,12,22,25,17,16,19,18,4,2,3,1/E:(4,5)(11,12)(13,14)(17,18)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60SNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6s9;s2s7;s2s8;s2;s13;s3s14;s3;s3;s1s16;s1s17;s16;s17;s18;s19;s20;s22s24;s21;s23s26;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097866 0.0833913 0.0736468 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= 27966 NPrTT= 139284 LenC2= 22953 LenP2D= 68721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.61D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 320 323 324 328 328 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1477.30440738709 -1477.41282820386 -0.108420816760 -1477.75535849372 -0.342530289862 -1477.71584408878 0.039514404934 -1477.84587480928 -0.130030720498 -1477.84905520850 -0.003180399222 -1477.84943749355 -0.000382285042 -1477.84963545696 -0.000197963410 -1477.84964377368 -0.000008316720 -1477.84967679009 -0.000033016413 -1477.84972724314 -0.000050453055 -1477.84972647376 0.000000769382 -1477.84972748059 -0.000001006828 -1477.84972749546 -0.000000014874 -1477.84972749620 -0.000000000731 -1477.84972749634 -0.000000000146 -1477.84972749626 0.000000000078 -1477.84972750 17 1.470989884697e+03 -8.988575955424e+03 3.271762869899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395194 IEndB= 395194 NGot= 939524096 MDV= 939269799 LenX= 939269799 LenY= 939145454 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= 939523140 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= 990000000 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= 2.61D-14 1.00D-09 XBig12= 4.78D+02 8.22D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 9.61D+01 1.93D+00. 180 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.10D+00 1.71D-01. 180 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 6.00D-04 1.59D-03. 108 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 5.97D-08 1.36D-05. 10 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 5.51D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 2.72D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 844 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.314 -61.459 308.214 -34.284 -13.365 238.435 520.174 -117.433 575.441 -90.554 -54.436 493.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12051.900S Wed Nov 8 21:59:51 2017 -88.09056 -14.02746 -13.97846 -9.94984 -9.94750 -9.93247 -9.93211 -9.92599 -9.91073 -9.91021 -9.90919 -9.90600 -9.90553 -9.90343 -9.90338 -9.90304 -9.90287 -9.90093 -9.90010 -9.89779 -9.89330 -9.88998 -9.88336 -9.88319 -9.88284 -9.87973 -9.87951 -9.87900 -7.69199 -5.71498 -5.71052 -5.70105 -0.87819 -0.83229 -0.78061 -0.77576 -0.75698 -0.72870 -0.70610 -0.69782 -0.67950 -0.67617 -0.67094 -0.66108 -0.62991 -0.62959 -0.62545 -0.60155 -0.58360 -0.55921 -0.55309 -0.54578 -0.54063 -0.52396 -0.50641 -0.49711 -0.49558 -0.48544 -0.45837 -0.45226 -0.43284 -0.42770 -0.42341 -0.41574 -0.41028 -0.40577 -0.40388 -0.39999 -0.39601 -0.38747 -0.38360 -0.37811 -0.37462 -0.37082 -0.37044 -0.36003 -0.35278 -0.35018 -0.34350 -0.33579 -0.33260 -0.33156 -0.32598 -0.31872 -0.31838 -0.31273 -0.31115 -0.30915 -0.29770 -0.29616 -0.29469 -0.28655 -0.28517 -0.28380 -0.28258 -0.26505 -0.25955 -0.25653 -0.25375 -0.25158 -0.25051 -0.22534 -0.21860 -0.19325 -0.15726 -0.15575 -0.03976 -0.03685 -0.03393 -0.01534 0.01299 0.03606 0.07306 0.08210 0.08761 0.09147 0.09375 0.09667 0.09796 0.09937 0.10496 0.10814 0.11009 0.11273 0.11564 0.12102 0.12293 0.12853 0.12890 0.13455 0.13648 0.13938 0.14396 0.14956 0.15066 0.15386 0.15791 0.15993 0.16204 0.16584 0.16626 0.16958 0.17248 0.17729 0.18070 0.18213 0.18258 0.18879 0.19655 0.20091 0.20566 0.20701 0.21265 0.21445 0.21741 0.22174 0.22663 0.23036 0.23226 0.23784 0.24304 0.24696 0.24901 0.25197 0.25396 0.25946 0.26407 0.26584 0.27538 0.28196 0.28618 0.28807 0.29228 0.29405 0.30011 0.30428 0.30986 0.31243 0.31685 0.31946 0.32582 0.33189 0.33578 0.33928 0.34507 0.34665 0.34988 0.35406 0.35750 0.36188 0.36373 0.36826 0.37037 0.37357 0.37910 0.38042 0.38255 0.38968 0.39244 0.39869 0.40132 0.40431 0.40557 0.40978 0.41738 0.42289 0.42696 0.43177 0.43505 0.43844 0.44257 0.44571 0.44954 0.45366 0.45915 0.46208 0.47254 0.47572 0.47776 0.48734 0.49058 0.49346 0.50260 0.50995 0.51369 0.51764 0.52784 0.53287 0.54333 0.55784 0.56139 0.56267 0.57964 0.58379 0.59808 0.61113 0.61580 0.62191 0.62555 0.62992 0.63740 0.64098 0.64524 0.66765 0.67531 0.68573 0.69908 0.71210 0.71890 0.72397 0.73717 0.76327 0.77550 0.78757 0.80211 0.82072 0.82647 0.86465 0.87105 0.87611 0.88750 0.90046 0.90207 0.91596 0.92764 0.93473 0.94562 0.94977 0.95765 0.96358 0.97628 0.98054 0.99425 0.99998 1.00624 1.01158 1.02141 1.02367 1.03329 1.03577 1.04205 1.06372 1.07075 1.07383 1.08695 1.09827 1.11020 1.11922 1.12324 1.13707 1.14225 1.14474 1.15424 1.17425 1.17859 1.18204 1.20339 1.20837 1.21800 1.22411 1.23203 1.23335 1.24587 1.26413 1.27625 1.28023 1.29769 1.29911 1.32521 1.34340 1.36396 1.37550 1.41470 1.42891 1.47403 1.48668 1.50574 1.54511 1.60763 1.62757 5.14065 5.16968 5.26770 7.51866 22.28348 22.34952 22.46714 22.52946 22.54789 22.56740 22.57510 22.58126 22.59298 22.61170 22.61696 22.63267 22.63992 22.64881 22.66671 22.67431 22.68073 22.68850 22.69633 22.70586 22.71440 22.71826 22.72429 22.78416 22.80093 31.56081 31.58883 191.78652 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 S N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.207565 -0.084168 -0.282424 0.466477 -0.510223 -0.517320 -0.479521 -0.514636 -0.459137 -0.448753 -0.389960 -0.388795 -0.325082 -0.442693 -0.404338 0.489509 0.498626 -0.360695 -0.354220 -0.320294 -0.333502 -0.417695 -0.269858 -0.452040 0.465405 -0.241135 -0.257086 -0.812196 0.197382 0.218765 0.216726 0.201004 0.202960 0.200567 0.214331 0.189856 0.206374 0.225228 0.217051 0.208781 0.200965 0.181594 0.185259 0.221617 0.181530 0.227247 0.203813 0.240060 0.203768 0.248042 0.244123 0.238845 0.248548 0.245511 0.230379 0.225224 0.229663 0.231721 0.228321 0.222938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S N N C C C C C C C C C C C C C C C C C C C C C C C C C 0.207565 -0.084168 -0.282424 0.466477 -0.094077 -0.099590 -0.075995 -0.110449 -0.027535 -0.022921 -0.007402 0.018081 0.083695 0.001179 0.047472 0.489509 0.498626 -0.360695 -0.354220 -0.076171 -0.094656 -0.169147 -0.024347 -0.221661 0.465405 -0.015911 -0.027423 -0.129216 0.00000 -3.63033379e-01 -6.05946897e-01 4.53204356e-01 3.48314331e+02 -6.14593166e+01 3.08214079e+02 -3.42835036e+01 -1.33652319e+01 2.38434861e+02 -23.3883 -9.3287 -3.0925 0.0013 0.0015 0.0016 6.7580 11.5119 15.1470 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 -19.6815 8.8984 14.1854 24.1140 38.2181 46.8949 56.3960 60.5046 84.2499 108.0209 125.2429 140.4926 165.8328 177.0687 205.4892 210.0521 223.3052 255.4639 264.3054 287.1288 297.4275 303.0214 338.3217 343.6618 355.4920 357.3003 385.3750 403.2444 409.8823 414.3887 417.8672 431.0553 437.8006 475.3189 478.5020 509.0286 533.9488 543.3958 546.4452 561.2337 597.1142 612.0455 631.8976 652.9265 676.5540 692.1495 695.5069 716.8967 722.9515 733.0389 750.6343 788.4681 803.6639 808.2505 811.6690 820.8821 833.3750 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