Gaussian 09 GINC-KIMIK2073 CBGUSER 000182244 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 364.22049999999973 0 1 AuxInfo=1/0/N:25,27,19,17,28,20,14,21,15,22,11,23,12,26,18,24,10,16,9,8,13,4,7,5,3,2,6,1/CRV:10.3,14.3,15.3,16.3,18.3,23.1,24.1,25.1/rA:56OOO1OO1OO1CCCCCCCCC3CC3CCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s1s8;s2s8;s11s12;s11;s3s9;s8;s5s10;s9;s15;s13;s13;s4s16s20;s6s18s22;s15;s1s7s21;s22;s6;s10;s11;s12;s14;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s23;s25;s25;s25;s2;s27;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25464.inp" -scrdir="/scratch/" chk=000182244.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 25 25 25 27 27 27 28 28 28 12 26 13 49 16 23 53 18 24 28 26 10 12 13 17 10 11 16 19 18 29 14 15 30 14 31 21 22 32 33 20 25 34 23 35 36 37 24 38 39 40 23 41 42 26 43 44 24 27 45 46 47 48 50 51 52 54 55 56 1.459 1.3735 1.4424 0.9804 1.2092 1.4228 0.9911 1.2081 1.3734 1.4539 1.2082 1.553 1.5463 1.5725 1.5357 1.5549 1.5639 1.5453 1.5288 1.5265 1.1318 1.5352 1.5516 1.1259 1.5326 1.1145 1.5356 1.5188 1.1042 1.112 1.543 1.5312 1.1188 1.5343 1.0977 1.0968 1.1036 1.5094 1.1013 1.1029 1.0963 1.5349 1.1081 1.1084 1.4962 1.1237 1.1157 1.3549 1.4893 1.1151 1.0978 1.0961 1.0964 1.1025 1.0982 1.1021 1.0965 1.0959 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 23 24 10 10 10 12 12 13 10 10 10 11 11 16 8 8 8 9 9 18 9 9 9 14 14 15 1 1 1 8 8 14 2 2 2 8 8 21 11 11 11 12 12 32 11 11 11 20 20 25 3 3 9 8 8 8 35 35 36 5 5 10 9 9 9 38 38 39 15 15 15 23 23 41 13 13 13 26 26 43 13 13 24 4 4 4 16 16 20 6 6 18 15 15 15 46 46 47 1 1 7 22 22 22 50 50 51 6 6 6 54 54 55 1 2 4 6 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 49 53 28 12 13 17 13 17 17 11 16 19 16 19 19 9 18 29 18 29 29 14 15 30 15 30 30 8 14 31 14 31 31 8 21 22 21 22 22 12 32 33 32 33 33 20 25 34 25 34 34 9 23 23 35 36 37 36 37 37 10 24 24 38 39 40 39 40 40 23 41 42 41 42 42 26 43 44 43 44 44 24 27 27 16 20 45 20 45 45 18 22 22 46 47 48 47 48 48 7 21 21 50 51 52 51 52 52 54 55 56 55 56 56 122.8607 111.4433 110.8736 118.3498 111.3154 108.0803 112.3077 108.9942 107.7543 108.3069 109.4077 108.5125 113.1436 104.1975 112.731 108.3807 115.4058 108.0567 107.4716 114.0066 105.3404 105.9162 110.0895 111.4784 107.8471 113.1262 106.6115 107.396 113.2967 101.8582 104.7811 113.1349 110.4801 112.7577 107.7227 102.5703 110.3978 114.1838 112.1932 109.3202 109.7959 111.7696 109.6434 110.692 108.5822 106.2498 110.154 111.6034 108.7621 109.006 108.7501 108.5063 124.3187 120.6182 114.7961 111.6628 112.432 111.4244 107.3428 107.1783 106.483 125.0222 121.9867 112.9735 111.5114 111.3996 112.4904 106.4838 106.7323 107.9044 112.4136 110.386 110.6672 108.8752 109.6353 104.5575 118.3209 107.4041 110.6669 107.5759 108.2493 103.5764 121.6861 117.147 121.1212 110.9149 109.9743 103.2338 108.4354 111.9252 112.3083 122.065 115.0174 122.8606 111.9249 111.8144 111.4255 107.1329 107.2048 107.0518 114.8008 120.3354 124.8537 110.7765 112.9686 111.0937 107.7413 105.7558 108.1806 101.1768 110.1049 110.7219 111.823 111.5814 111.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 12 12 49 49 49 53 53 53 28 28 24 24 24 12 12 12 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 10 12 12 12 17 17 17 10 10 10 12 12 12 13 13 13 11 11 11 16 16 16 19 19 19 10 10 10 16 16 16 19 19 19 10 10 11 11 19 19 10 10 10 11 11 11 16 16 16 8 8 9 9 29 29 9 9 9 15 15 15 30 30 30 9 9 9 14 14 14 30 30 30 1 1 1 8 8 8 31 31 31 2 2 2 8 8 8 22 22 22 2 2 8 8 21 21 11 11 11 25 25 25 34 34 34 11 11 11 20 20 20 34 34 34 3 3 3 9 9 9 5 5 10 10 15 15 15 41 41 41 42 42 42 13 13 43 43 44 44 13 13 27 27 13 13 13 24 24 24 1 1 1 1 1 2 2 2 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 12 12 12 26 26 13 13 13 23 23 23 24 24 28 28 28 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 24 24 24 24 27 27 27 27 27 27 8 14 31 7 21 8 21 22 16 20 45 18 22 54 55 56 9 18 29 9 18 29 9 18 29 1 14 31 1 14 31 1 14 31 2 21 22 2 21 22 2 21 22 35 36 37 35 36 37 35 36 37 8 18 29 8 18 29 8 18 29 14 15 30 14 15 30 14 15 30 3 23 3 23 3 23 38 39 40 38 39 40 38 39 40 5 24 5 24 5 24 12 32 33 12 32 33 12 32 33 20 25 34 20 25 34 20 25 34 11 32 33 11 32 33 11 32 33 26 43 44 26 43 44 26 43 44 24 27 24 27 24 27 23 41 42 23 41 42 23 41 42 46 47 48 46 47 48 46 47 48 4 20 45 4 20 45 6 22 6 22 4 16 45 4 16 45 4 16 45 1 7 1 7 1 7 6 18 6 18 50 51 52 50 51 52 33.965 155.8027 -86.5388 177.229 -3.8689 -83.084 156.1256 39.7301 27.8098 -92.1313 147.8436 -7.8806 174.793 -174.9379 66.6479 -56.5386 46.1166 175.0615 -71.0473 165.78 -65.275 48.6161 -74.8073 54.1377 168.0288 66.1054 -49.1891 -176.679 -53.014 -168.3085 64.2016 -170.3378 74.3677 -53.1222 171.1428 -75.6549 49.4376 -67.7409 45.4613 170.5539 49.2322 162.4344 -72.4731 174.1363 -65.1353 54.319 51.1851 171.9136 -68.6321 -66.5834 54.145 173.5993 -50.5229 -176.4791 67.8333 -163.6142 70.4297 -45.258 76.0702 -49.8859 -165.5736 57.7538 -175.8532 -58.1937 173.6268 -59.9802 57.6793 -69.0735 57.3195 174.9789 3.9549 178.0313 -112.5435 61.5329 127.1868 -58.7369 -51.4719 67.3463 -171.3468 73.3393 -167.8426 -46.5357 -171.8626 -53.0444 68.2625 -127.4615 51.0282 2.2689 -179.2414 117.6192 -63.8911 -62.2976 60.9405 178.4877 172.2422 -64.5197 53.0275 54.4241 177.6622 -64.7906 59.2251 -179.5462 -59.8723 -176.0652 -54.8365 64.8374 -58.7062 62.5225 -177.8035 -63.6711 172.4595 56.1925 58.2781 -65.5913 178.1418 -175.4349 60.6958 -55.5712 97.7359 -24.1624 -136.5682 -18.4975 -140.3958 107.1984 -145.0974 93.0043 -19.4015 -140.3146 42.1207 -20.1517 162.2836 107.5732 -69.9915 -54.7867 -176.5628 68.1746 -177.5537 60.6703 -54.5924 64.3179 -57.4581 -172.7207 -55.3715 64.8376 -175.4023 66.522 -173.2689 -53.5088 -175.1963 -54.9872 64.7729 -5.7196 115.1353 -120.4282 179.9646 -59.1805 65.256 -20.1834 156.9322 161.2749 -21.6096 174.6271 53.192 -71.0165 -62.7412 175.8236 51.6151 51.0882 -70.3469 165.4446 -3.9616 174.8239 117.8496 -63.3649 -130.8212 47.9642 -177.0798 5.6175 0.3888 -176.9139 111.2237 -9.7588 -131.542 -66.3556 172.6619 50.8787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 22415 LenP2D= 69945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.71D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00145 0.00164 0.00263 0.00352 0.00369 0.00481 0.00543 0.00592 0.00695 0.00817 0.00977 0.01027 0.01140 0.01305 0.01497 0.01644 0.01725 0.01854 0.01959 0.02491 0.02554 0.02827 0.03266 0.03361 0.03524 0.03615 0.03954 0.04236 0.04338 0.04574 0.04599 0.04671 0.04752 0.04767 0.04835 0.05014 0.05290 0.05329 0.05379 0.05385 0.05438 0.05464 0.05531 0.05574 0.05628 0.05682 0.05774 0.05961 0.06104 0.06287 0.06702 0.07166 0.07189 0.07250 0.07545 0.07925 0.08166 0.08538 0.08861 0.09196 0.09268 0.09708 0.10034 0.10216 0.10322 0.10696 0.11108 0.12373 0.12646 0.13530 0.14401 0.15063 0.15327 0.15768 0.15790 0.15872 0.15921 0.15964 0.15992 0.16001 0.16005 0.16015 0.16026 0.16029 0.16101 0.16150 0.16199 0.16262 0.16414 0.17144 0.17465 0.18201 0.19359 0.20628 0.21281 0.22317 0.22699 0.24280 0.24393 0.24690 0.25171 0.25387 0.25563 0.25791 0.26089 0.26723 0.26978 0.27125 0.27877 0.28191 0.28335 0.28432 0.28747 0.29002 0.29197 0.29434 0.29713 0.30160 0.30365 0.30818 0.31076 0.31289 0.31508 0.31763 0.32037 0.32123 0.32125 0.32452 0.32756 0.32771 0.32797 0.33241 0.33323 0.33394 0.33456 0.33498 0.33794 0.33923 0.33971 0.34029 0.34061 0.34075 0.34116 0.34137 0.34258 0.34337 0.34634 0.34988 0.36392 0.37132 0.39338 0.42065 0.45651 0.47808 0.49204 0.51249 0.52349 0.61412 0.83454 1.00158 1.00682 RFO step: Lambda=-1.45768482D-08. 1 2 0.00050150 0.00000048 0.00000045 0.00000001 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 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 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 2.84013 2.64049 2.80719 1.87235 2.39085 2.74422 1.89004 2.39421 2.64798 2.80667 2.35303 2.96047 2.93231 2.97427 2.94183 2.95527 3.01450 2.91190 2.94588 2.90851 2.10118 2.92094 2.94262 2.10235 2.90425 2.09050 2.92791 2.89359 2.09060 2.08553 2.93559 2.92520 2.09663 2.89676 2.08878 2.08623 2.07548 2.82111 2.08469 2.07723 2.08105 2.94807 2.08816 2.09500 2.87836 2.08236 2.09033 2.61060 2.85415 2.08888 2.09108 2.08665 2.08893 2.08295 2.08329 2.09572 2.07996 2.07789 2.08962 2.14111 1.90223 1.85981 2.08038 1.93709 1.87072 1.97087 1.91502 1.86890 1.90099 1.89228 1.88160 2.00577 1.79296 1.93450 1.94369 2.03906 1.92180 1.86153 1.98331 1.82199 1.81431 1.92761 1.94215 1.86886 2.00509 1.85134 1.86014 2.00108 1.80881 1.83454 1.98323 1.89451 1.93564 1.90999 1.79340 1.93438 1.96793 1.95897 1.89259 1.94884 1.94923 1.91231 1.91542 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0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00004 -0.00016 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 -0.00018 -0.00017 -0.00018 0.00004 0.00001 0.00003 0.00000 0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00007 0.00008 0.00005 0.00008 0.00009 0.00004 0.00007 0.00008 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00010 -0.00003 -0.00003 0.00004 -0.00007 0.00000 -0.00010 -0.00006 -0.00008 -0.00010 -0.00007 -0.00008 -0.00012 -0.00008 -0.00010 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00007 -0.00010 -0.00010 -0.00008 -0.00010 -0.00023 -0.00006 -0.00020 -0.00003 0.00011 0.00011 0.00008 0.00007 0.00006 0.00004 0.00011 0.00010 0.00008 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00021 0.00005 0.00013 -0.00003 -0.00010 -0.00002 -0.00009 -0.00003 0.00005 -0.00001 -0.00012 -0.00002 -0.00018 0.00000 -0.00002 0.00008 0.00000 0.00002 0.00006 -0.00005 0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00007 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00009 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00011 0.00006 -0.00003 -0.00010 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00007 0.00011 0.00000 0.00004 -0.00006 -0.00003 -0.00007 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00009 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00003 0.00009 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00006 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00005 -0.00009 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00004 0.00006 -0.00009 -0.00005 -0.00005 0.00009 -0.00042 -0.00039 -0.00044 0.00030 0.00030 0.00062 0.00063 0.00069 0.00043 0.00038 0.00039 -0.00058 -0.00062 -0.00202 -0.00201 -0.00210 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00016 0.00010 0.00022 0.00018 0.00012 0.00023 0.00013 0.00007 0.00018 0.00008 0.00012 -0.00003 0.00010 0.00014 -0.00002 0.00011 0.00015 -0.00001 0.00037 0.00044 0.00047 0.00037 0.00044 0.00047 0.00036 0.00043 0.00045 -0.00004 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00009 0.00008 0.00008 0.00006 0.00004 0.00004 0.00007 0.00006 0.00006 -0.00001 -0.00009 0.00003 -0.00005 -0.00001 -0.00008 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00008 -0.00008 0.00016 0.00015 0.00016 0.00015 0.00016 0.00016 -0.00006 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00013 -0.00014 -0.00012 -0.00007 -0.00008 -0.00006 -0.00015 -0.00016 -0.00014 -0.00015 -0.00010 -0.00012 -0.00025 -0.00021 -0.00022 -0.00012 -0.00008 -0.00009 -0.00020 -0.00011 -0.00004 0.00005 -0.00019 -0.00010 -0.00009 -0.00008 -0.00004 -0.00008 -0.00008 -0.00004 -0.00009 -0.00008 -0.00005 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00019 -0.00013 -0.00008 -0.00012 -0.00005 -0.00001 -0.00025 -0.00021 -0.00025 -0.00021 0.00014 0.00011 0.00007 0.00011 0.00009 0.00004 0.00017 0.00015 0.00010 0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00020 0.00016 0.00011 0.00007 -0.00029 -0.00039 -0.00031 -0.00020 -0.00030 -0.00022 2.84000 2.64046 2.80701 1.87234 2.39084 2.74430 1.89004 2.39423 2.64804 2.80663 2.35305 2.96049 2.93235 2.97430 2.94182 2.95527 3.01445 2.91196 2.94587 2.90852 2.10117 2.92092 2.94261 2.10237 2.90426 2.09051 2.92795 2.89366 2.09060 2.08553 2.93563 2.92522 2.09663 2.89676 2.08879 2.08623 2.07548 2.82108 2.08469 2.07722 2.08106 2.94798 2.08815 2.09500 2.87834 2.08236 2.09032 2.61057 2.85416 2.08887 2.09107 2.08665 2.08893 2.08294 2.08328 2.09572 2.07996 2.07790 2.08965 2.14122 1.90229 1.85978 2.08028 1.93712 1.87070 1.97084 1.91501 1.86890 1.90104 1.89225 1.88158 2.00579 1.79295 1.93453 1.94370 2.03906 1.92180 1.86152 1.98332 1.82199 1.81432 1.92761 1.94216 1.86888 2.00507 1.85135 1.86013 2.00112 1.80884 1.83457 1.98323 1.89450 1.93557 1.91010 1.79340 1.93443 1.96787 1.95895 1.89252 1.94885 1.94923 1.91233 1.91543 1.86857 1.86582 1.91252 1.96183 1.90275 1.90441 1.90158 1.87971 2.15637 2.06512 2.04713 1.93147 1.94703 1.95308 1.89345 1.86636 1.86903 2.14117 2.12160 2.02037 1.94628 1.93242 1.95154 1.90593 1.85636 1.86795 1.99894 1.93053 1.90667 1.88687 1.86784 1.86764 2.04023 1.89585 1.92870 1.87548 1.85537 1.85960 2.11854 2.05650 2.10781 1.93370 1.93015 1.87383 1.87565 1.93182 1.91927 2.10174 2.04261 2.13356 1.93795 1.95813 1.92643 1.88494 1.88037 1.87299 2.07509 2.05629 2.14587 1.92712 1.94419 1.94175 1.93053 1.85183 1.86549 1.81834 1.93203 1.93047 1.94345 1.92041 1.91738 0.60585 2.77735 -1.47301 2.85697 -0.39803 -1.25802 2.93034 0.91170 0.13418 -1.94368 2.24553 -0.73883 2.51052 -2.94664 1.24568 -0.88374 0.81547 3.11197 -1.21324 2.90635 -1.08033 0.87765 -1.28328 1.01322 2.97120 1.24568 -0.83036 -2.99254 -0.81856 -2.89461 1.22640 -2.87924 1.32790 -0.83428 3.07662 -1.22220 0.92130 -1.10159 0.88278 3.02627 0.93902 2.92338 -1.21631 3.02283 -1.15044 0.94319 0.88545 2.99537 -1.19419 -1.18431 0.92560 3.01924 -0.88468 3.13067 1.16571 -2.81398 1.20137 -0.76358 1.29045 -0.97739 -2.94234 0.97229 -3.06234 -1.03599 2.96077 -1.07385 0.95249 -1.24453 1.00403 3.03038 0.13509 3.09066 -1.86118 1.09439 2.35053 -0.97708 -1.45522 0.67074 2.75202 0.69755 2.82350 -1.37840 2.68213 -1.47510 0.60618 -2.40766 0.74300 -0.08240 3.06827 1.88718 -1.24534 -1.04841 1.10368 -3.11555 3.02073 -1.11037 0.95358 0.97087 3.12296 -1.09628 1.04215 -3.12039 -1.03756 -3.03445 -0.91380 1.16903 -0.98956 1.13108 -3.06927 -1.20153 2.91051 0.89155 0.98153 -1.18962 3.07461 3.12124 0.95009 -1.06887 1.33861 -0.78598 -2.82010 -0.71578 -2.84036 1.40870 -2.89597 1.26263 -0.77149 -2.57246 0.59693 -0.43082 2.73857 1.75464 -1.35916 -0.92299 -3.06029 1.17151 -3.07783 1.06805 -0.98333 1.15744 -0.97986 -3.03124 -0.91705 1.19411 -3.00113 1.20822 -2.96380 -0.87586 -3.01327 -0.90211 1.18583 -0.14354 1.96690 -2.22022 -3.10913 -0.99869 1.09738 -0.09704 2.93104 3.03559 -0.21951 2.97029 0.85762 -1.24640 -1.15208 3.01843 0.91441 0.85430 -1.25837 2.92080 0.45338 -2.80655 2.58857 -0.67137 -1.70896 1.31429 3.09005 0.05833 -0.08015 -3.11187 2.58440 0.43216 -1.64739 -0.52957 -2.68182 1.52182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.004580 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.278320e-08 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 1 1 2 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 25 25 25 27 27 27 28 28 28 12 26 13 49 16 23 53 18 24 28 26 10 12 13 17 10 11 16 19 18 29 14 15 30 14 31 21 22 32 33 20 25 34 23 35 36 37 24 38 39 40 23 41 42 26 43 44 24 27 45 46 47 48 50 51 52 54 55 56 1.5029 1.3973 1.4855 0.9908 1.2652 1.4522 1.0002 1.267 1.4012 1.4852 1.2452 1.5666 1.5517 1.5739 1.5567 1.5639 1.5952 1.5409 1.5589 1.5391 1.1119 1.5457 1.5572 1.1125 1.5369 1.1062 1.5494 1.5312 1.1063 1.1036 1.5534 1.5479 1.1095 1.5329 1.1053 1.104 1.0983 1.4929 1.1032 1.0992 1.1012 1.5601 1.105 1.1086 1.5232 1.1019 1.1062 1.3815 1.5103 1.1054 1.1066 1.1042 1.1054 1.1023 1.1024 1.109 1.1007 1.0996 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 23 24 10 10 10 12 12 13 10 10 10 11 11 16 8 8 8 9 9 18 9 9 9 14 14 15 1 1 1 8 8 14 2 2 2 8 8 21 11 11 11 12 12 32 11 11 11 20 20 25 3 3 9 8 8 8 35 35 36 5 5 10 9 9 9 38 38 39 15 15 15 23 23 41 13 13 13 26 26 43 13 13 24 4 4 4 16 16 20 6 6 18 15 15 15 46 46 47 1 1 7 22 22 22 50 50 51 6 6 6 54 54 55 1 2 4 6 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 49 53 28 12 13 17 13 17 17 11 16 19 16 19 19 9 18 29 18 29 29 14 15 30 15 30 30 8 14 31 14 31 31 8 21 22 21 22 22 12 32 33 32 33 33 20 25 34 25 34 34 9 23 23 35 36 37 36 37 37 10 24 24 38 39 40 39 40 40 23 41 42 41 42 42 26 43 44 43 44 44 24 27 27 16 20 45 20 45 45 18 22 22 46 47 48 47 48 48 7 21 21 50 51 52 51 52 52 54 55 56 55 56 56 122.6765 108.9899 106.5593 119.197 110.9873 107.1844 112.9228 109.7224 107.0804 108.9187 108.4194 107.8078 114.9222 102.7288 110.8388 111.3654 116.8297 110.1111 106.6577 113.6355 104.3924 103.9523 110.4439 111.2768 107.0781 114.8832 106.0742 106.5783 114.6536 103.637 105.1113 113.631 108.5477 110.9041 109.4342 102.7541 110.8319 112.754 112.2409 108.4374 111.6601 111.6826 109.5675 109.7455 107.0635 106.9034 109.5796 112.4045 109.0193 109.1144 108.9529 107.6993 123.5513 118.3213 117.2932 110.6622 111.5552 111.9046 108.4859 106.9393 107.086 122.6808 121.5572 115.76 111.5129 110.7195 111.8147 109.2024 106.3624 107.0259 114.5338 110.6121 109.2468 108.1076 107.0142 107.0079 116.9001 108.6241 110.5074 107.457 106.3012 106.5464 121.3815 117.8318 120.7673 110.7936 110.5863 107.3679 107.4658 110.684 109.9653 120.4193 117.0328 122.2454 111.037 112.193 110.377 107.9991 107.7362 107.3136 118.8951 117.8162 122.9483 110.4137 111.3945 111.2562 110.6078 106.1025 106.8866 104.1813 110.694 110.6132 111.3545 110.0339 109.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 12 12 49 49 49 53 53 53 28 28 24 24 24 12 12 12 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 10 12 12 12 17 17 17 10 10 10 12 12 12 13 13 13 11 11 11 16 16 16 19 19 19 10 10 10 16 16 16 19 19 19 10 10 11 11 19 19 10 10 10 11 11 11 16 16 16 8 8 9 9 29 29 9 9 9 15 15 15 30 30 30 9 9 9 14 14 14 30 30 30 1 1 1 8 8 8 31 31 31 2 2 2 8 8 8 22 22 22 2 2 8 8 21 21 11 11 11 25 25 25 34 34 34 11 11 11 20 20 20 34 34 34 3 3 3 9 9 9 5 5 10 10 15 15 15 41 41 41 42 42 42 13 13 43 43 44 44 13 13 27 27 13 13 13 24 24 1 1 1 1 1 2 2 2 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 26 26 13 13 13 23 23 23 24 24 28 28 28 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 24 24 24 24 27 27 27 27 27 8 14 31 7 21 8 21 22 16 20 45 18 22 54 55 56 9 18 29 9 18 29 9 18 29 1 14 31 1 14 31 1 14 31 2 21 22 2 21 22 2 21 22 35 36 37 35 36 37 35 36 37 8 18 29 8 18 29 8 18 29 14 15 30 14 15 30 14 15 30 3 23 3 23 3 23 38 39 40 38 39 40 38 39 40 5 24 5 24 5 24 12 32 33 12 32 33 12 32 33 20 25 34 20 25 34 20 25 34 11 32 33 11 32 33 11 32 33 26 43 44 26 43 44 26 43 44 24 27 24 27 24 27 23 41 42 23 41 42 23 41 42 46 47 48 46 47 48 46 47 48 4 20 45 4 20 45 6 22 6 22 4 16 45 4 16 45 4 16 45 1 7 1 7 1 7 6 18 6 18 50 51 52 50 51 34.7368 159.1523 -84.3719 163.6755 -22.8226 -72.1146 167.8602 52.1971 7.6636 -111.3867 128.637 -42.2985 143.8774 -168.7145 71.4877 -50.5139 46.7253 178.3046 -69.5116 166.5246 -61.8961 50.2877 -73.5249 58.0544 170.2382 71.3629 -47.5823 -171.4725 -46.9106 -165.8559 70.254 -164.9758 76.079 -47.8111 176.2725 -70.0341 52.7883 -63.122 50.5714 173.3938 53.7952 167.4887 -69.6889 173.1742 -65.9407 54.014 50.7115 171.5966 -68.4487 -67.8764 53.0087 172.9634 -50.686 179.3767 66.7936 -161.2281 68.8346 -43.7485 73.9384 -55.9989 -168.5819 55.7025 -175.4637 -59.3625 169.6367 -61.5295 54.5717 -71.3103 57.5235 173.6246 7.7407 177.087 -106.6396 62.7067 134.6761 -55.9777 -83.3724 38.4359 157.6847 39.9719 161.7802 -78.9711 153.679 -84.5126 34.7361 -137.9581 42.562 -4.7302 175.7899 108.1183 -71.3616 -60.0663 63.2384 -178.5063 173.0784 -63.6169 54.6384 55.6286 178.9333 -62.8114 59.7092 -178.7865 -59.4497 -173.8622 -52.3579 66.9789 -56.6984 64.8059 -175.8573 -68.835 166.7681 51.0893 56.2413 -68.1556 176.1656 178.8424 54.4455 -61.2333 76.705 -45.0273 -161.5731 -40.9966 -162.7289 80.7253 -165.9199 72.3478 -44.198 -147.3795 34.2079 -24.6817 156.9057 100.5442 -77.8684 -52.8785 -175.337 67.1253 -176.342 61.1995 -56.3382 66.3213 -56.1372 -173.6749 -52.5447 68.4165 -171.9534 69.2248 -169.8141 -50.1839 -172.6488 -51.6876 67.9425 -8.2133 112.7024 -127.2043 -178.1333 -57.2177 62.8757 -5.5456 167.9488 173.9407 -12.5649 170.1774 49.1314 -71.4172 -66.0157 172.9382 52.3897 48.9384 -72.1077 167.3438 25.9751 -160.8058 148.3148 -38.4661 -97.9186 75.3005 177.0355 3.3329 -4.5981 -178.3008 148.0923 24.783 -94.3708 -30.3306 -153.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.22049999999973 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80013 -18.79956 -18.78091 -18.77837 -18.77501 -18.75181 -18.74954 -10.02772 -10.00727 -9.99415 -9.99097 -9.97231 -9.96971 -9.95719 -9.94756 -9.94040 -9.93541 -9.93157 -9.92739 -9.92592 -9.91846 -9.91452 -9.90922 -9.90531 -9.90265 -9.90031 -9.89081 -9.88663 -1.02664 -1.01179 -1.00490 -0.98325 -0.96992 -0.94860 -0.93455 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0.50231 -0.13381 0.00882 0.00646 0.01709 -0.17256 0.03869 -0.05550 -0.00734 0.04020 -0.01233 -0.00479 -0.00909 -0.02283 0.00949 0.00628 0.00853 0.00218 0.00284 0.00202 0.00118 -0.03290 -0.00493 0.00208 0.00129 0.01278 -0.00564 0.00652 0.05558 -0.02653 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.2420 0.4315 5.0780 5.5677 -158.5929 -187.1055 -168.1233 10.7732 -3.8201 -10.0450 12.6810 -15.8316 3.1506 10.7732 -3.8201 -10.0450 66.2441 69.7239 16.4055 42.3575 -40.0165 21.6731 10.3515 28.8562 38.8342 -19.3307 -6724.8661 -3796.0466 -1457.6173 135.2975 -102.8090 178.2583 -93.0409 51.8629 -68.0425 -1824.2801 -1296.5949 -949.0588 88.4984 -72.7307 -11.7245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.22049999999973 AuxInfo=1/0/N:25,27,19,17,28,20,14,21,15,22,11,23,12,26,18,24,10,16,9,8,13,4,7,5,3,2,6,1/CRV:10.3,14.3,15.3,16.3,18.3,23.1,24.1,25.1/rA:56OOO1OO1OO1CCCCCCCCC3CC3CCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s1s8;s2s8;s11s12;s11;s3s9;s8;s5s10;s9;s15;s13;s13;s4s16s20;s6s18s22;s15;s1s7s21;s22;s6;s10;s11;s12;s14;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s23;s25;s25;s25;s2;s27;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511303 0.1660553 0.1245361 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= 323 323 323 324 324 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 22325 LenP2D= 69398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.75D-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= 321 322 324 324 325 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1341.23896734521 -1341.44001875266 -0.201051407443 -1341.61676715998 -0.176748407324 -1340.28045320124 1.336313958736 -1341.71827525045 -1.437822049207 -1341.83647951939 -0.118204268942 -1341.84826222365 -0.011782704260 -1341.84903738119 -0.000775157536 -1341.84913134713 -0.000093965937 -1341.84920817398 -0.000076826852 -1341.84946023877 -0.000252064795 -1341.84946792311 -0.000007684339 -1341.84946259339 0.000005329723 -1341.84946930481 -0.000006711425 -1341.84946950569 -0.000000200876 -1341.84946951327 -0.000000007583 -1341.84946951373 -0.000000000458 -1341.84946951382 -0.000000000085 -1341.84946951382 -0.000000000006 -1341.84946951 19 1.336994681980e+03 -9.290612699490e+03 3.534042827268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. 8.82065134e-01 1.69758998e-01 1.99784319e+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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006414115 -0.000804628 0.002412264 0.013716317 -0.022746378 0.010351007 0.035669909 0.022403990 -0.063123106 -0.011802723 0.016331963 -0.017354129 -0.030903630 0.070371837 0.024741524 0.007450537 0.002581338 0.001544612 -0.001417885 -0.028493915 -0.062272986 0.003829759 -0.005130980 -0.003029190 0.004178257 0.005473149 -0.009617673 -0.007077589 -0.005108920 -0.014226616 -0.004867845 -0.004551176 -0.003884842 -0.000739431 -0.003578795 0.012446704 -0.006775019 0.009801232 0.001348306 -0.001809587 -0.007283571 0.006879721 -0.001435484 -0.000894639 0.000615506 -0.031505806 -0.021736231 0.063928625 -0.003526495 0.000660798 0.011324450 0.035757768 -0.068071567 -0.028134260 -0.003433038 0.008405730 0.015768029 -0.007657807 -0.004558329 0.007606106 0.017377657 0.001596263 -0.014238551 -0.004897479 -0.020982009 0.003732629 -0.000216567 0.006316549 0.003276721 -0.012339498 0.002095245 0.000897221 -0.001706166 -0.004321664 0.003346112 0.001917620 0.013774986 0.029425041 0.012751929 0.000748287 -0.003729851 0.012360013 0.011303255 0.000398865 0.001089211 0.003513536 0.011009247 -0.002481621 0.003274383 0.007932801 -0.001543313 0.007768617 0.002816067 -0.000171501 0.001262576 0.000971934 0.005601645 0.003722179 -0.000652349 -0.000745894 -0.003577384 -0.005419132 0.000355517 -0.004386402 0.000808983 0.003034785 0.004191794 -0.000510966 0.007881403 -0.004743256 0.000293505 -0.006396749 0.003380520 -0.001027011 -0.001113493 -0.002300447 -0.000617845 -0.003140176 0.000027308 0.000613253 0.001546875 0.001544935 0.001542441 0.004942919 0.000045248 -0.000564747 -0.008932452 0.006128876 0.001934110 -0.006086730 -0.004391927 0.003808456 0.004406583 -0.009158679 -0.000806916 0.002214144 -0.001290125 -0.005549688 -0.000293798 -0.003634827 0.004126893 -0.005835322 0.001930588 0.000664902 0.001372915 0.004902552 0.006634323 0.001640410 0.002307344 -0.002831386 -0.001343070 -0.003044660 0.000783621 0.001474540 0.002566699 0.000419584 0.004011893 -0.000086182 0.000507242 -0.001559424 0.007799910 -0.002444090 -0.001539309 0.005206091 -0.001069438 -0.004873589 0.003438913 -0.003806033 0.070371837 0.014728283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1341.88446509191 -1341.88447034765 -0.000005255738 -1341.88446988639 0.000000461258 -1341.88447039356 -0.000000507166 -1341.88447039499 -0.000000001432 -1341.88447039655 -0.000000001553 -1341.88447039675 -0.000000000206 -1341.88447039672 0.000000000031 -1341.88447040 8 1.335501928991e+03 -9.207672109677e+03 3.493367503442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13239 0.85926 0.94897 0.90120 1.15814 1.24167 1.01974 0.34177 0.43798 0.20110 1.13237 0.85936 0.94531 0.93418 1.22716 1.12888 1.07673 0.43390 0.40262 0.29202 1.13253 0.85914 0.97306 0.87928 1.25107 1.03590 1.08243 0.38888 0.36337 0.26120 1.13234 0.85945 0.94390 0.91808 1.15661 1.25783 1.02845 0.41219 0.47661 0.27103 1.13253 0.85912 0.97246 0.88795 1.28918 1.10831 0.97122 0.39706 0.24623 0.35167 1.13232 0.85941 0.94099 0.90939 1.19209 1.00364 1.23343 0.39783 0.18774 0.43015 1.13255 0.85912 0.97936 0.85716 1.22514 1.07623 1.07006 0.41883 0.30291 0.28558 1.17436 0.81376 0.71225 0.61090 0.85491 0.85431 0.86424 -0.04987 0.02067 -0.07437 1.17435 0.81368 0.71074 0.65045 0.85277 0.85858 0.86693 -0.03663 -0.03654 -0.11156 1.17426 0.81374 0.70617 0.73929 0.86170 0.86203 0.91915 0.01452 0.05277 0.18812 1.17436 0.81391 0.71695 0.63589 0.86445 0.82784 0.91117 -0.00866 -0.00449 0.14036 1.17449 0.81381 0.73839 0.64118 0.92676 0.88698 0.71503 0.06835 0.12667 0.01464 1.17449 0.81362 0.72678 0.64888 0.84213 0.81294 0.84349 -0.00939 0.00965 0.03103 1.17423 0.81404 0.71861 0.68544 0.85912 0.91794 0.90632 0.08548 0.21227 0.20879 1.17431 0.81406 0.71841 0.59375 0.85065 0.86755 0.89716 0.03784 0.03292 0.11091 1.17468 0.81357 0.79156 0.39549 0.90333 0.69861 0.83238 0.04297 0.17497 0.09119 1.17419 0.81418 0.71440 0.76410 0.93476 0.92953 0.86135 0.27372 0.21380 0.15741 1.17460 0.81356 0.78535 0.38270 0.90948 0.87651 0.68256 0.07741 0.04903 0.17923 1.17419 0.81418 0.71651 0.77547 0.94139 0.92453 0.85674 0.26424 0.21922 0.16422 1.17432 0.81411 0.72649 0.63178 0.90407 0.84587 0.90319 0.21119 0.07596 0.17503 1.17422 0.81404 0.72694 0.66050 0.92043 0.89556 0.88430 0.21509 0.17338 0.14333 1.17441 0.81373 0.74918 0.43253 0.90409 0.90023 0.75463 -0.09290 -0.10096 0.21765 1.17438 0.81396 0.73740 0.57337 0.87164 0.87043 0.82810 0.08366 0.11533 0.10643 1.17441 0.81374 0.75666 0.41664 0.87001 0.83585 0.83844 0.12271 -0.07018 0.21449 1.17424 0.81429 0.72238 0.72373 0.90863 0.87730 0.92256 0.21338 0.15570 0.24597 1.17463 0.81394 0.80428 0.24563 0.80435 0.83263 0.79772 0.16336 0.11551 0.05116 1.17417 0.81429 0.72181 0.73578 0.86174 0.95525 0.92246 0.14636 0.23382 0.23683 1.17438 0.81429 0.75041 0.68990 0.97003 0.76608 0.88796 0.19192 0.10817 0.16086 0.50542 0.20158 0.51174 0.23846 0.51502 0.22441 0.51343 0.26691 0.51093 0.23158 0.51847 0.25160 0.51094 0.26689 0.50918 0.24180 0.51495 0.22341 0.51523 0.27784 0.50781 0.20621 0.51472 0.25964 0.51325 0.25153 0.50959 0.26686 0.50436 0.21920 0.50501 0.21958 0.51458 0.24522 0.50935 0.26343 0.51295 0.26511 0.51023 0.26791 0.48759 0.16481 0.50479 0.23586 0.50815 0.24512 0.50400 0.25758 0.47008 0.16524 0.51400 0.25634 0.50800 0.22101 0.51246 0.26864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242227 -0.432523 -0.226858 -0.456487 -0.215739 -0.286995 -0.206939 0.218845 0.257248 -0.331751 -0.071783 -0.106295 0.106383 -0.582236 -0.097568 0.081261 -0.837439 0.069578 -0.850687 -0.462022 -0.607792 0.247411 -0.174696 0.027232 -0.758185 0.196790 -0.802512 -0.514002 0.293004 0.249799 0.260568 0.219660 0.257485 0.229930 0.222162 0.249018 0.261638 0.206931 0.285980 0.225635 0.235222 0.223555 0.276434 0.275407 0.240199 0.227219 0.221943 0.221856 0.347599 0.259355 0.246731 0.238421 0.364676 0.229668 0.270991 0.218900 0.00000 7.39685819e-01 2.53841798e-01 2.10660973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8801 0.6452 5.3545 5.7115 -160.2705 -193.0015 -166.7240 14.0385 -7.8122 -14.4061 13.0615 -19.6695 6.6080 14.0385 -7.8122 -14.4061 65.1514 105.6916 16.8883 20.6714 -31.9480 30.9983 18.2567 25.5652 39.8914 -42.5125 -6824.8515 -4096.3500 -1489.9361 174.8558 -155.9898 229.9549 -181.4747 57.6325 -43.6573 -1885.5760 -1364.2983 -982.0275 59.9655 -64.0433 16.6474 0 -1341.8844704 7.381E-9 1.145E-5 9.7109147,-14.6238009,4.9128862,10.4373155,-5.8081583,-10.710615 C01 [X(C21H28O7)] 0.7396858 0.2538418 2.1066097 @ 0.000007272 0.000005955 0.000026398 -0.000020234 0.000029434 -0.000012993 0.000008308 0.000001567 -0.000006015 -0.000000564 0.000031250 -0.000020178 -0.000011894 0.000014945 0.000007744 0.000023549 0.000015078 -0.000001220 0.000002257 -0.000004938 -0.000000043 -0.000001659 0.000001949 0.000010873 0.000007749 -0.000011640 -0.000007198 -0.000002448 0.000016218 -0.000001696 0.000007531 0.000009057 -0.000005242 -0.000009858 -0.000013956 -0.000031670 0.000019670 -0.000046033 0.000038564 -0.000008288 0.000006050 0.000002005 0.000003928 -0.000002659 -0.000002890 -0.000008050 -0.000008100 -0.000013072 -0.000004193 0.000007960 -0.000006074 0.000015776 -0.000024848 -0.000001745 -0.000001475 0.000004815 0.000001659 0.000004764 0.000021981 -0.000028370 0.000001330 -0.000001277 -0.000016785 0.000000473 0.000012897 0.000012628 0.000014432 -0.000018729 0.000019259 -0.000022504 -0.000014982 0.000011074 -0.000005071 -0.000001369 -0.000010885 0.000004582 0.000001436 0.000017592 0.000014265 -0.000000441 0.000023409 -0.000001368 -0.000011051 0.000007976 0.000002794 -0.000002185 0.000001929 0.000001395 -0.000001645 -0.000006107 -0.000006562 0.000000477 0.000007913 -0.000006757 0.000000712 -0.000002037 -0.000003837 0.000001417 -0.000004379 -0.000005335 0.000005783 -0.000011990 -0.000010185 -0.000000504 0.000010372 -0.000007304 0.000000164 0.000005695 -0.000010295 -0.000004552 0.000004261 -0.000005757 0.000003855 -0.000007101 -0.000004327 0.000001777 -0.000001431 -0.000002913 0.000005259 -0.000006785 0.000002597 0.000002003 -0.000014660 0.000004117 -0.000005693 -0.000008076 0.000005047 -0.000003923 0.000014158 0.000005549 -0.000001062 0.000011731 -0.000009751 0.000000807 -0.000017756 0.000000962 0.000002666 -0.000009090 -0.000004031 0.000004456 -0.000009562 -0.000000700 0.000004115 -0.000013915 -0.000007396 -0.000005534 0.000012222 0.000003221 -0.000008707 0.000006837 0.000000662 -0.000005479 0.000007217 -0.000010994 -0.000001271 0.000015676 0.000010527 -0.000010293 -0.000016130 0.000003312 0.000001684 0.000009957 0.000003841 0.000000720 0.000004100 0.000013836 -0.000005613 0.000003847 364.22049999999973 AuxInfo=1/0/N:25,27,19,17,28,20,14,21,15,22,11,23,12,26,18,24,10,16,9,8,13,4,7,5,3,2,6,1/CRV:10.3,14.3,15.3,16.3,18.3,23.1,24.1,25.1/rA:56OOO1OO1OO1CCCCCCCCC3CC3CCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s1s8;s2s8;s11s12;s11;s3s9;s8;s5s10;s9;s15;s13;s13;s4s16s20;s6s18s22;s15;s1s7s21;s22;s6;s10;s11;s12;s14;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s23;s25;s25;s25;s2;s27;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000182244 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H28O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.22049999999973 0 1 AuxInfo=1/0/N:25,27,19,17,28,20,14,21,15,22,11,23,12,26,18,24,10,16,9,8,13,4,7,5,3,2,6,1/CRV:10.3,14.3,15.3,16.3,18.3,23.1,24.1,25.1/rA:56OOO1OO1OO1CCCCCCCCC3CC3CCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s1s8;s2s8;s11s12;s11;s3s9;s8;s5s10;s9;s15;s13;s13;s4s16s20;s6s18s22;s15;s1s7s21;s22;s6;s10;s11;s12;s14;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s23;s25;s25;s25;s2;s27;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6763.inp" -scrdir="/scratch/" chk=000182244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000070 0.111845 0.018466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3036.9181854436 336 784 336 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H28O7 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 0 364.22049999999973 AuxInfo=1/0/N:25,27,19,17,28,20,14,21,15,22,11,23,12,26,18,24,10,16,9,8,13,4,7,5,3,2,6,1/CRV:10.3,14.3,15.3,16.3,18.3,23.1,24.1,25.1/rA:56OOO1OO1OO1CCCCCCCCC3CC3CCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s1s8;s2s8;s11s12;s11;s3s9;s8;s5s10;s9;s15;s13;s13;s4s16s20;s6s18s22;s15;s1s7s21;s22;s6;s10;s11;s12;s14;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s21;s21;s23;s25;s25;s25;s2;s27;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511303 0.1660553 0.1245361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 22325 LenP2D= 69398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.75D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 322 323 323 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1341.28288347955 -1341.46197543217 -0.179091952617 -1341.57091243914 -0.108937006969 -1340.53144754540 1.039464893738 -1341.80866043786 -1.277212892461 -1341.87148349660 -0.062823058739 -1341.88262182801 -0.011138331416 -1341.88355944887 -0.000937620855 -1341.88364229802 -0.000082849157 -1341.88366724222 -0.000024944200 -1341.88442958207 -0.000762339850 -1341.88443766958 -0.000008087509 -1341.88442942106 0.000008248518 -1341.88443926666 -0.000009845599 -1341.88443965024 -0.000000383574 -1341.88443965887 -0.000000008629 -1341.88443966090 -0.000000002037 -1341.88443966135 -0.000000000447 -1341.88443966142 -0.000000000067 -1341.88443966134 0.000000000080 -1341.88443966 20 1.335502045883e+03 -9.207672511644e+03 3.493367840656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.32D+02 9.08D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.57D+02 1.88D+00. 168 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 3.98D-01 4.65D-02. 168 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.39D-04 7.94D-04. 105 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.13D-08 7.32D-06. 6 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.30D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.69D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 786 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.767 -4.149 252.541 -7.967 1.205 200.163 430.281 -53.578 493.588 -30.888 20.438 392.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20243.900S 2017-10-26T13:20:32.000+02:00 -18.80697 -18.79685 -18.78858 -18.77976 -18.77066 -18.75976 -18.75219 -10.03551 -10.00534 -10.00131 -10.00076 -9.98079 -9.97869 -9.96231 -9.95644 -9.94843 -9.94509 -9.94433 -9.93723 -9.93169 -9.92800 -9.92117 -9.91765 -9.91447 -9.90791 -9.90784 -9.90211 -9.89489 -1.00725 -0.98168 -0.97770 -0.96002 -0.95524 -0.93721 -0.92157 -0.81266 -0.78487 -0.75286 -0.72965 -0.72372 -0.70712 -0.68654 -0.66992 -0.65769 -0.63606 -0.63152 -0.61811 -0.60271 -0.58461 -0.57079 -0.55710 -0.53854 -0.52738 -0.50816 -0.49099 -0.48749 -0.48268 -0.47120 -0.45358 -0.44862 -0.44424 -0.43700 -0.43015 -0.42252 -0.41795 -0.41200 -0.41100 -0.40800 -0.40029 -0.39426 -0.39209 -0.38686 -0.38335 -0.38275 -0.37734 -0.37156 -0.36743 -0.36387 -0.35804 -0.35633 -0.34965 -0.34548 -0.34382 -0.33761 -0.33644 -0.33190 -0.32963 -0.32801 -0.31985 -0.31464 -0.31050 -0.30420 -0.29927 -0.29269 -0.28965 -0.28572 -0.27939 -0.27220 -0.25814 -0.25286 -0.22872 -0.22494 -0.21799 -0.21585 -0.20797 -0.10994 -0.08233 -0.05228 -0.01069 0.01403 0.03148 0.03558 0.05037 0.05713 0.06426 0.06924 0.07476 0.07916 0.08530 0.08798 0.08928 0.09851 0.10540 0.10956 0.11092 0.11434 0.11625 0.12045 0.12499 0.13028 0.13316 0.13492 0.13796 0.14183 0.14560 0.14727 0.15156 0.15500 0.16066 0.16280 0.16614 0.16977 0.17148 0.17700 0.17846 0.18092 0.18512 0.18893 0.19235 0.19538 0.19817 0.20289 0.20645 0.20998 0.21403 0.22254 0.22550 0.22926 0.23760 0.23928 0.24357 0.24793 0.25716 0.25932 0.26358 0.27114 0.27506 0.28279 0.28544 0.28949 0.29469 0.29969 0.30283 0.30922 0.31599 0.32332 0.32886 0.33446 0.33488 0.34590 0.34698 0.35184 0.35578 0.35926 0.36913 0.37537 0.37989 0.38657 0.39162 0.40299 0.41370 0.41883 0.42603 0.42723 0.43505 0.43786 0.44523 0.44879 0.45256 0.46591 0.47123 0.47597 0.48182 0.48438 0.48981 0.49340 0.50399 0.50927 0.51430 0.51797 0.53034 0.53656 0.54046 0.54610 0.55622 0.56247 0.57423 0.58017 0.58844 0.59248 0.60228 0.62040 0.62920 0.64730 0.65293 0.66672 0.67994 0.69248 0.71935 0.73936 0.74392 0.75445 0.78268 0.78560 0.79581 0.80605 0.81462 0.82091 0.82425 0.83616 0.85208 0.85908 0.86097 0.86893 0.88292 0.88925 0.89988 0.90495 0.92163 0.92551 0.93596 0.94191 0.94801 0.96206 0.96983 0.97937 0.98372 0.99733 1.01583 1.01760 1.03030 1.03567 1.03746 1.05577 1.06398 1.06967 1.07718 1.08590 1.09212 1.09551 1.10033 1.10605 1.11940 1.13097 1.13883 1.14312 1.14761 1.16338 1.17230 1.18019 1.18848 1.19843 1.21287 1.21707 1.22313 1.23575 1.25916 1.26479 1.28347 1.29284 1.30236 1.31140 1.33476 1.34875 1.39195 1.40424 1.45369 1.46125 1.50830 1.53551 1.57599 1.69204 1.72805 1.73574 1.75809 1.76743 1.78787 1.87453 22.33740 22.43160 22.48268 22.51845 22.54461 22.55477 22.58163 22.59319 22.61005 22.62270 22.62727 22.63833 22.65087 22.65742 22.68148 22.69097 22.70567 22.71592 22.73588 22.75830 22.79619 41.50915 41.53122 41.54398 41.55034 41.55891 41.56585 41.59193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242290 -0.432500 -0.226838 -0.456493 -0.215773 -0.287063 -0.206948 0.218633 0.256544 -0.331498 -0.071342 -0.106083 0.106217 -0.582323 -0.097770 0.081258 -0.837392 0.069732 -0.850563 -0.462128 -0.607626 0.247317 -0.174550 0.027482 -0.758161 0.196791 -0.802535 -0.514059 0.292955 0.249731 0.260554 0.219668 0.257475 0.230043 0.222151 0.248992 0.261628 0.206963 0.285978 0.225665 0.235239 0.223594 0.276421 0.275359 0.240181 0.227209 0.221936 0.221848 0.347602 0.259342 0.246734 0.238432 0.364672 0.229677 0.271014 0.218897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.242290 -0.084899 -0.226838 -0.091821 -0.215773 -0.287063 -0.206948 0.218633 0.256544 -0.038543 0.178389 0.154472 0.106217 -0.105180 0.132273 0.081258 -0.104621 0.069732 -0.131957 -0.003295 -0.055846 0.247317 0.065630 0.027482 -0.087169 0.196791 -0.058027 0.205529 0.00000 7.54058416e-01 1.26929682e-01 2.11294300e+00 2.71767302e+02 -4.14884831e+00 2.52540749e+02 -7.96749354e+00 1.20514718e+00 2.00163051e+02 -11.0212 -0.0010 -0.0007 -0.0002 7.9133 9.1079 36.7990 48.5071 51.1942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6042 48.4739 51.1431 63.7806 76.0529 87.7290 95.3021 99.7492 110.1469 128.9534 136.8329 140.4290 154.0989 170.1392 181.9772 195.0562 204.1932 226.3741 234.7342 235.7660 260.6120 278.5552 283.7335 288.7758 297.0574 311.6660 318.6917 321.5337 331.4470 351.1785 362.8661 366.7724 379.9409 386.2495 391.1857 404.0541 412.0789 425.8258 436.3766 451.3990 456.6733 486.5102 490.3030 516.7681 524.7414 542.6523 565.6052 604.7472 622.0976 643.8148 664.5766 692.0282 703.9632 708.1558 740.2964 769.4281 787.0598 811.4918 814.9008 854.4143 867.6065 885.5504 894.0266 911.1908 934.7686 942.5213 947.0793 957.0493 966.7561 975.1070 1002.3261 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