Gaussian 09 GINC-KIMIK2028 CBGUSER 000090444 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.3308999999997 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,24,25,8,9,20,21,22,23,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/CRV:17.3,18.3,20.1,21.1/rA:57SSOOO1O1CCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s10;s11;s12;s13;s3s16s17;s4s18s19;s3s5;s4s6;s1s22;s2s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5971.inp" -scrdir="/scratch/" chk=000090444.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090444 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 32 32 16 16 16 16 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 23 24 24 25 25 24 56 25 57 20 22 21 23 22 23 8 9 14 15 10 11 26 12 13 27 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 20 42 43 20 44 45 21 46 47 21 48 49 50 51 24 25 52 53 54 55 1.8084 1.341 1.8085 1.341 1.4234 1.372 1.4234 1.372 1.2231 1.223 1.5276 1.5275 1.538 1.5381 1.5351 1.535 1.0961 1.535 1.535 1.0962 1.5258 1.092 1.0945 1.5258 1.0933 1.0944 1.5258 1.0923 1.0945 1.5257 1.0933 1.0948 1.0948 1.0909 1.0968 1.0906 1.0969 1.0946 1.5274 1.0967 1.0979 1.5264 1.0981 1.0969 1.5273 1.0967 1.098 1.5265 1.0981 1.0969 1.0986 1.0986 1.508 1.5081 1.0936 1.0935 1.0935 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 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 24 25 20 21 8 8 8 9 9 14 7 7 7 10 10 11 7 7 7 12 12 13 8 8 8 16 16 28 8 8 8 17 17 30 9 9 9 18 18 32 9 9 9 19 19 34 7 7 7 36 36 37 7 7 7 39 39 40 10 10 10 20 20 42 11 11 11 20 20 44 12 12 12 21 21 46 13 13 13 21 21 48 3 3 3 16 16 17 4 4 4 18 18 19 3 3 5 4 4 6 1 1 1 22 22 52 2 2 2 23 23 54 1 2 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 24 24 24 25 25 25 25 25 25 56 57 22 23 9 14 15 14 15 15 10 11 26 11 26 26 12 13 27 13 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 21 48 49 48 49 49 16 17 50 17 50 50 18 19 51 19 51 51 5 24 24 6 25 25 22 52 53 52 53 53 23 54 55 54 55 55 96.5413 96.534 115.8855 115.872 109.7495 109.1926 109.1922 109.7533 109.7519 109.1835 110.6633 110.6729 111.0132 110.9307 105.0517 108.3544 110.6669 110.6726 110.9857 110.9365 105.0478 108.3768 111.6292 112.9911 111.534 106.0703 106.8581 107.3825 111.6076 112.0641 111.8837 106.1903 107.2966 107.4757 111.6274 112.8588 111.4549 106.2365 106.9656 107.3436 111.6119 112.0801 111.7811 106.1872 107.3994 107.4666 112.7966 114.4666 110.915 108.0379 106.3941 103.5371 114.7667 110.6587 112.8553 103.4411 108.1931 106.1863 111.6598 109.8725 109.9062 110.0618 109.629 105.5306 111.6858 109.8725 110.1041 109.7024 109.701 105.5951 111.6687 109.8673 109.9077 110.0551 109.6247 105.536 111.6882 109.8733 110.0994 109.7069 109.6979 105.5951 109.6444 108.6316 110.5621 111.3596 109.3883 107.2308 109.6553 108.6247 110.5682 111.3533 109.3925 107.2225 125.118 108.5747 126.3072 125.1284 108.5626 126.3089 111.3651 108.6295 108.6462 109.1454 109.1301 109.9117 111.3555 108.6265 108.64 109.1475 109.1386 109.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 56 57 57 57 22 22 22 20 20 23 23 23 21 21 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 7 7 7 11 11 11 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 13 48 48 48 49 49 49 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 20 20 20 22 22 21 21 21 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 22 52 53 23 54 55 16 17 50 5 24 18 19 51 6 25 10 11 26 10 11 26 10 11 26 12 13 27 12 13 27 12 13 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 20 42 43 20 42 43 20 42 43 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 21 48 49 21 48 49 21 48 49 3 17 50 3 17 50 3 17 50 3 16 50 3 16 50 3 16 50 4 19 51 4 19 51 4 19 51 4 18 51 4 18 51 4 18 51 1 52 53 1 52 53 2 54 55 2 54 55 179.9952 -59.7719 59.7704 179.9955 -59.7769 59.7701 -89.5152 148.5829 31.1733 0.0062 -179.9164 -89.5162 148.5873 31.1885 -0.001 -179.919 -178.2881 58.3188 -62.0446 -57.9434 178.6635 58.3001 61.3691 -62.0239 177.6126 -178.2826 58.3148 -62.0585 61.7137 -61.689 177.9378 -58.2802 178.3171 57.9439 -48.0022 -172.0762 71.2315 72.3402 -51.7337 -168.4261 -167.3203 68.6058 -48.0865 -52.476 -169.0618 72.1074 -172.8173 70.5969 -48.2339 66.8422 -49.7436 -168.5744 -177.7787 -58.3251 62.7595 -54.5346 64.919 -173.9964 62.3357 -178.2107 -57.1261 177.7743 -63.2691 57.5282 54.5358 173.4923 -65.7104 -60.2884 58.6681 179.4654 -177.7741 -58.1996 62.6824 -54.5239 65.0506 -174.0674 62.3735 -178.052 -57.17 177.7732 -63.2604 57.4635 54.5263 173.4927 -65.7834 -60.3092 58.6571 179.3811 54.8762 177.2887 -67.0096 -68.5928 53.8196 169.5214 177.0671 -60.5205 55.1812 -54.9199 67.0533 -177.0526 -177.3128 -55.3396 60.5545 67.9834 -170.0434 -54.1493 54.8761 177.2825 -67.0113 -68.5389 53.8674 169.5736 177.039 -60.5546 55.1516 -54.9102 67.0708 -177.0373 -177.3232 -55.3422 60.5496 67.9373 -170.0817 -54.1898 -174.9471 -54.6924 63.6555 62.749 -176.9963 -58.6484 -52.9017 67.3531 -174.2991 175.5704 54.7202 -64.9161 53.4994 -67.3508 173.0129 -62.0655 177.0843 57.448 -174.9407 -54.6915 63.6449 62.7606 -176.9902 -58.6538 -52.8903 67.3589 -174.3047 175.5687 54.7135 -64.9191 53.492 -67.3632 173.0042 -62.0738 177.071 57.4385 179.8377 59.9095 -60.2234 -0.0837 -120.012 119.8552 179.8352 59.9153 -60.234 -0.0817 -120.0015 119.8492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 24753 NPrTT= 120914 LenC2= 18723 LenP2D= 56589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.19D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00258 0.00265 0.00271 0.00297 0.00423 0.00498 0.00532 0.00560 0.00598 0.00614 0.00660 0.00684 0.00700 0.00950 0.01041 0.01383 0.01917 0.01925 0.02011 0.02027 0.02061 0.02071 0.03541 0.03691 0.03815 0.03918 0.04012 0.04014 0.04397 0.04433 0.04478 0.04514 0.04525 0.04819 0.04823 0.04853 0.04865 0.04911 0.04965 0.05005 0.05270 0.05302 0.05440 0.05449 0.05537 0.05554 0.05568 0.05656 0.05703 0.06146 0.06166 0.06194 0.06249 0.06421 0.06594 0.06687 0.07392 0.07425 0.07773 0.07824 0.07951 0.07958 0.07964 0.08085 0.08235 0.08241 0.08312 0.08512 0.08671 0.08932 0.09143 0.09390 0.10931 0.11023 0.12004 0.12082 0.13314 0.13379 0.13808 0.14085 0.15012 0.15267 0.15705 0.15853 0.15972 0.16000 0.16000 0.16003 0.16006 0.16036 0.16225 0.16553 0.16608 0.17068 0.18198 0.20529 0.20971 0.21762 0.22070 0.22474 0.22869 0.24481 0.25000 0.25000 0.25001 0.25002 0.25460 0.26000 0.26340 0.26365 0.27498 0.27743 0.27880 0.28413 0.28421 0.28585 0.28770 0.29272 0.29381 0.29445 0.29506 0.29819 0.29995 0.30852 0.31492 0.31550 0.32008 0.32668 0.33730 0.33837 0.33876 0.33895 0.33908 0.33913 0.33939 0.34025 0.34036 0.34044 0.34050 0.34091 0.34140 0.34217 0.34271 0.34274 0.34297 0.34309 0.34365 0.34405 0.34409 0.34414 0.34427 0.34464 0.34507 0.34639 0.34681 0.34969 0.35090 0.35504 0.37344 0.41957 0.50312 0.50598 0.92830 0.94059 RFO step: Lambda=-9.20253790D-08. 1 2 3 0.00176284 0.00000352 0.00000000 0.00000106 0.00000008 0.00000008 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 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 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 3.57001 2.62521 3.57001 2.62521 2.84946 2.63268 2.84945 2.63268 2.36112 2.36111 2.99854 2.99853 2.94164 2.94163 2.94067 2.93831 2.10137 2.94069 2.93834 2.10139 2.92991 2.09482 2.08708 2.92922 2.08830 2.09529 2.92989 2.09481 2.08709 2.92923 2.08829 2.09530 2.09009 2.08724 2.08683 2.08725 2.08684 2.09008 2.90220 2.08813 2.09434 2.89329 2.09343 2.08967 2.90219 2.08813 2.09434 2.89328 2.09343 2.08967 2.09299 2.09299 2.87473 2.87472 2.08348 2.08376 2.08348 2.08376 1.64107 1.64106 2.04075 2.04075 1.91955 1.90103 1.92519 1.92528 1.90095 1.89172 1.99206 1.98904 1.86186 1.89777 1.84300 1.87004 1.99199 1.98915 1.86183 1.89776 1.84298 1.87005 1.94872 1.92346 1.93356 1.90017 1.89097 1.86456 1.95802 1.93745 1.90882 1.88854 1.90658 1.86170 1.94874 1.92345 1.93354 1.90014 1.89100 1.86457 1.95804 1.93748 1.90881 1.88847 1.90661 1.86170 1.95382 1.94041 1.93925 1.88347 1.87857 1.86454 1.94037 1.93930 1.95382 1.86454 1.88350 1.87854 1.92614 1.92335 1.91557 1.91887 1.89666 1.88253 1.92514 1.91733 1.92922 1.89823 1.91958 1.87341 1.92608 1.92335 1.91560 1.91887 1.89669 1.88253 1.92518 1.91730 1.92922 1.89822 1.91957 1.87341 1.91551 1.85673 1.87376 1.95248 1.91824 1.94442 1.91553 1.85674 1.87376 1.95246 1.91823 1.94443 2.17296 1.90109 2.20913 2.17296 1.90109 2.20913 1.91115 1.92793 1.92689 1.90357 1.90131 1.89257 1.91116 1.92793 1.92689 1.90358 1.90131 1.89257 3.13884 -1.04761 1.04554 3.13899 -1.04744 1.04571 -1.45599 2.71181 0.62837 -0.02204 3.12379 -1.45615 2.71165 0.62819 -0.02207 3.12398 -3.05139 1.03697 -1.02302 -0.93950 -3.13432 1.08888 1.13468 -1.06015 -3.12013 -3.05055 1.03780 -1.02225 1.13537 -1.05947 -3.11952 -0.93881 -3.13365 1.08948 -0.84271 -2.95073 1.25824 1.26567 -0.84235 -2.91657 -2.93771 1.23745 -0.83676 -0.84215 -2.91636 1.26588 -2.95042 1.25854 -0.84240 1.23770 -0.83652 -2.93746 3.05631 -1.11280 0.94697 -0.98487 1.12921 -3.09421 1.01700 3.13108 -1.09233 -3.05764 -0.94228 1.10725 0.98185 3.09720 -1.13645 -1.00235 1.11301 -3.12065 3.05619 -1.11295 0.94682 -0.98490 1.12914 -3.09428 1.01697 3.13102 -1.09241 -3.05778 -0.94248 1.10706 0.98173 3.09702 -1.13662 -1.00245 1.11285 -3.12079 0.99617 3.11874 -1.09370 -1.13139 0.99118 3.06192 3.13016 -1.03046 1.04028 -0.98551 1.10679 -3.11220 -3.12875 -1.03645 1.02775 1.13408 -3.05681 -0.99262 0.99630 3.11884 -1.09358 -1.13123 0.99130 3.06207 3.13030 -1.03035 1.04041 -0.98540 1.10690 -3.11211 -3.12864 -1.03634 1.02784 1.13421 -3.05668 -0.99250 -3.04318 -0.98645 1.18312 1.11479 -3.11167 -0.94210 -0.94192 1.11481 -2.99880 3.06908 0.97752 -1.17736 0.96529 -1.12627 3.00204 -1.08172 3.10991 0.95503 -3.04328 -0.98654 1.18302 1.11472 -3.11173 -0.94217 -0.94200 1.11473 -2.99889 3.06910 0.97752 -1.17734 0.96532 -1.12625 3.00207 -1.08168 3.10993 0.95507 3.12535 1.01379 -1.04895 -0.01190 -2.12345 2.09700 3.12515 1.01358 -1.04915 -0.01186 -2.12343 2.09702 0.00003 -0.00001 0.00003 -0.00001 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-0.00031 -0.00022 -0.00014 -0.00026 -0.00017 0.00023 0.00020 0.00035 0.00036 0.00033 0.00049 0.00037 0.00034 0.00050 -0.00023 -0.00033 -0.00022 -0.00034 -0.00045 -0.00033 -0.00032 -0.00042 -0.00031 -0.00032 -0.00033 -0.00046 -0.00029 -0.00030 -0.00043 -0.00042 -0.00043 -0.00055 0.00030 0.00023 0.00039 0.00040 0.00033 0.00049 0.00040 0.00033 0.00049 -0.00028 -0.00030 -0.00042 -0.00031 -0.00032 -0.00045 -0.00040 -0.00041 -0.00054 0.00038 0.00031 0.00046 0.00046 0.00038 0.00054 0.00043 0.00036 0.00051 -0.00309 -0.00324 -0.00335 -0.00257 -0.00273 -0.00284 -0.00261 -0.00276 -0.00287 -0.00308 -0.00322 -0.00333 0.00003 0.00003 0.00003 0.00003 -0.00023 0.00007 -0.00023 0.00008 0.00003 0.00003 0.00022 0.00027 0.00001 0.00003 -0.00005 0.00006 0.00000 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00008 -0.00005 0.00001 -0.00002 0.00000 -0.00005 -0.00009 -0.00003 0.00000 -0.00002 -0.00001 -0.00007 0.00000 -0.00009 -0.00001 0.00014 -0.00008 -0.00003 0.00007 -0.00001 -0.00006 0.00014 -0.00007 -0.00003 0.00006 -0.00001 -0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00006 0.00003 -0.00006 0.00004 0.00004 0.00004 0.00001 0.00001 0.00017 -0.00012 -0.00011 -0.00011 0.00021 -0.00004 -0.00026 0.00021 -0.00007 -0.00005 0.00007 0.00012 0.00001 -0.00004 -0.00002 -0.00005 0.00006 0.00005 -0.00003 -0.00009 0.00005 -0.00005 0.00014 -0.00003 -0.00010 0.00012 -0.00001 0.00009 -0.00006 -0.00005 -0.00002 -0.00006 0.00009 -0.00005 0.00006 -0.00002 -0.00008 0.00006 -0.00002 0.00016 -0.00007 -0.00006 -0.00011 -0.00007 -0.00003 0.00000 0.00010 0.00011 -0.00006 -0.00003 -0.00009 0.00008 -0.00002 0.00015 -0.00021 0.00008 -0.00002 0.00002 -0.00002 0.00015 -0.00008 -0.00004 0.00014 -0.00008 0.00000 0.00006 -0.00015 0.00009 -0.00005 0.00002 -0.00005 0.00014 -0.00013 0.00000 0.00013 -0.00007 0.00000 0.00007 0.00028 -0.00008 0.00006 -0.00015 -0.00005 -0.00004 0.00028 -0.00008 0.00005 -0.00016 -0.00005 -0.00004 -0.00007 0.00006 0.00000 -0.00007 0.00007 0.00000 -0.00003 0.00014 -0.00021 0.00016 -0.00005 0.00000 -0.00003 0.00014 -0.00021 0.00014 -0.00003 0.00000 0.00174 0.00200 0.00195 0.00139 0.00164 0.00159 0.00224 0.00231 0.00237 -0.00100 -0.00082 0.00223 0.00231 0.00237 -0.00054 -0.00137 0.00123 0.00134 0.00113 0.00112 0.00124 0.00102 0.00093 0.00105 0.00083 -0.00013 -0.00003 -0.00006 -0.00002 0.00008 0.00005 -0.00003 0.00007 0.00004 -0.00031 -0.00020 -0.00028 -0.00025 -0.00013 -0.00021 -0.00009 0.00003 -0.00005 0.00051 0.00047 0.00037 0.00024 0.00019 0.00010 0.00027 0.00023 0.00013 -0.00025 -0.00039 -0.00045 -0.00021 -0.00035 -0.00041 -0.00007 -0.00021 -0.00027 -0.00012 0.00002 0.00003 0.00011 0.00024 0.00025 -0.00001 0.00013 0.00014 -0.00001 -0.00013 -0.00014 -0.00010 -0.00022 -0.00023 -0.00003 -0.00015 -0.00016 0.00009 0.00029 0.00025 0.00015 0.00035 0.00031 0.00008 0.00028 0.00024 0.00032 0.00027 0.00049 0.00049 0.00043 0.00065 0.00047 0.00041 0.00064 -0.00022 -0.00040 -0.00026 -0.00038 -0.00056 -0.00041 -0.00034 -0.00052 -0.00038 0.00019 0.00018 0.00038 0.00032 0.00031 0.00050 0.00034 0.00033 0.00052 -0.00035 -0.00052 -0.00035 -0.00049 -0.00066 -0.00049 -0.00048 -0.00065 -0.00048 -0.00038 -0.00039 -0.00058 -0.00035 -0.00036 -0.00056 -0.00054 -0.00055 -0.00074 0.00061 0.00040 0.00060 0.00076 0.00055 0.00075 0.00073 0.00052 0.00073 -0.00035 -0.00036 -0.00056 -0.00037 -0.00039 -0.00058 -0.00053 -0.00055 -0.00074 0.00067 0.00046 0.00067 0.00080 0.00059 0.00080 0.00075 0.00054 0.00075 -0.00411 -0.00436 -0.00442 -0.00393 -0.00418 -0.00424 -0.00360 -0.00384 -0.00390 -0.00446 -0.00470 -0.00476 3.57004 2.62524 3.57004 2.62523 2.84923 2.63276 2.84922 2.63276 2.36114 2.36114 2.99876 2.99881 2.94164 2.94166 2.94062 2.93837 2.10137 2.94068 2.93837 2.10136 2.92987 2.09481 2.08706 2.92914 2.08825 2.09530 2.92987 2.09480 2.08704 2.92914 2.08826 2.09530 2.09007 2.08724 2.08676 2.08725 2.08675 2.09007 2.90233 2.08805 2.09431 2.89336 2.09342 2.08961 2.90233 2.08805 2.09431 2.89334 2.09342 2.08961 2.09299 2.09299 2.87462 2.87463 2.08343 2.08380 2.08342 2.08380 1.64111 1.64110 2.04075 2.04075 1.91971 1.90091 1.92508 1.92517 1.90116 1.89168 1.99180 1.98925 1.86178 1.89772 1.84307 1.87015 1.99199 1.98911 1.86182 1.89771 1.84304 1.87009 1.94870 1.92337 1.93361 1.90012 1.89111 1.86453 1.95793 1.93757 1.90881 1.88863 1.90652 1.86165 1.94872 1.92339 1.93364 1.90009 1.89106 1.86454 1.95796 1.93754 1.90879 1.88863 1.90654 1.86164 1.95371 1.94035 1.93922 1.88348 1.87867 1.86465 1.94031 1.93927 1.95373 1.86462 1.88347 1.87868 1.92594 1.92343 1.91555 1.91889 1.89664 1.88268 1.92506 1.91729 1.92936 1.89815 1.91957 1.87347 1.92593 1.92344 1.91555 1.91889 1.89664 1.88268 1.92505 1.91730 1.92935 1.89815 1.91957 1.87348 1.91579 1.85665 1.87382 1.95233 1.91819 1.94438 1.91581 1.85666 1.87381 1.95230 1.91818 1.94439 2.17289 1.90115 2.20913 2.17289 1.90116 2.20913 1.91113 1.92806 1.92668 1.90373 1.90126 1.89256 1.91113 1.92807 1.92667 1.90372 1.90127 1.89256 3.14057 -1.04561 1.04749 3.14039 -1.04581 1.04729 -1.45375 2.71412 0.63073 -0.02304 3.12297 -1.45392 2.71396 0.63056 -0.02262 3.12261 -3.05016 1.03832 -1.02189 -0.93838 -3.13308 1.08990 1.13561 -1.05910 -3.11930 -3.05068 1.03776 -1.02231 1.13535 -1.05939 -3.11947 -0.93884 -3.13359 1.08952 -0.84302 -2.95093 1.25796 1.26542 -0.84249 -2.91678 -2.93779 1.23748 -0.83681 -0.84164 -2.91590 1.26625 -2.95019 1.25874 -0.84230 1.23797 -0.83629 -2.93733 3.05606 -1.11319 0.94652 -0.98508 1.12885 -3.09462 1.01694 3.13087 -1.09260 -3.05776 -0.94226 1.10727 0.98195 3.09745 -1.13620 -1.00236 1.11314 -3.12051 3.05619 -1.11307 0.94668 -0.98500 1.12893 -3.09451 1.01694 3.13087 -1.09257 -3.05769 -0.94219 1.10731 0.98188 3.09737 -1.13631 -1.00237 1.11313 -3.12056 0.99650 3.11901 -1.09321 -1.13090 0.99161 3.06258 3.13063 -1.03005 1.04092 -0.98573 1.10639 -3.11246 -3.12913 -1.03701 1.02733 1.13374 -3.05733 -0.99299 0.99650 3.11902 -1.09320 -1.13091 0.99161 3.06257 3.13064 -1.03003 1.04093 -0.98575 1.10638 -3.11246 -3.12913 -1.03700 1.02734 1.13373 -3.05732 -0.99298 -3.04355 -0.98683 1.18254 1.11443 -3.11203 -0.94266 -0.94246 1.11426 -2.99955 3.06968 0.97792 -1.17675 0.96604 -1.12572 3.00279 -1.08099 3.11043 0.95576 -3.04363 -0.98691 1.18246 1.11435 -3.11212 -0.94275 -0.94254 1.11418 -2.99963 3.06977 0.97799 -1.17667 0.96611 -1.12567 3.00287 -1.08093 3.11048 0.95582 3.12124 1.00943 -1.05337 -0.01583 -2.12764 2.09275 3.12154 1.00974 -1.05306 -0.01632 -2.12813 2.09226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.009258 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.082575e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 23 24 24 25 25 24 56 25 57 20 22 21 23 22 23 8 9 14 15 10 11 26 12 13 27 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 20 42 43 20 44 45 21 46 47 21 48 49 50 51 24 25 52 53 54 55 1.8892 1.3892 1.8892 1.3892 1.5079 1.3932 1.5079 1.3932 1.2494 1.2494 1.5868 1.5868 1.5566 1.5566 1.5561 1.5549 1.112 1.5561 1.5549 1.112 1.5504 1.1085 1.1044 1.5501 1.1051 1.1088 1.5504 1.1085 1.1044 1.5501 1.1051 1.1088 1.106 1.1045 1.1043 1.1045 1.1043 1.106 1.5358 1.105 1.1083 1.5311 1.1078 1.1058 1.5358 1.105 1.1083 1.5311 1.1078 1.1058 1.1076 1.1076 1.5212 1.5212 1.1025 1.1027 1.1025 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 25 20 21 8 8 8 9 9 14 7 7 7 10 10 11 7 7 7 12 12 13 8 8 8 16 16 28 8 8 8 17 17 30 9 9 9 18 18 32 9 9 9 19 19 34 7 7 7 36 36 37 7 7 7 39 39 40 10 10 10 20 20 42 11 11 11 20 20 44 12 12 12 21 21 46 13 13 13 21 21 48 3 3 3 16 16 17 4 4 4 18 18 19 3 3 5 4 4 6 1 1 1 22 22 52 2 2 2 23 23 54 1 2 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 24 24 24 25 25 25 25 25 25 56 57 22 23 9 14 15 14 15 15 10 11 26 11 26 26 12 13 27 13 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 21 48 49 48 49 49 16 17 50 17 50 50 18 19 51 19 51 51 5 24 24 6 25 25 22 52 53 52 53 53 23 54 55 54 55 55 94.0262 94.026 116.9263 116.9262 109.9819 108.9208 110.3052 110.3104 108.9166 108.3874 114.1367 113.9635 106.6765 108.7342 105.596 107.1451 114.1324 113.97 106.6751 108.7335 105.5949 107.1458 111.6536 110.2061 110.7849 108.8716 108.3443 106.8312 112.1865 111.0077 109.3673 108.2056 109.239 106.6675 111.6545 110.2054 110.7839 108.87 108.3462 106.8318 112.1876 111.0094 109.3669 108.2013 109.2407 106.6675 111.9456 111.1774 111.1108 107.9152 107.634 106.8302 111.1751 111.1139 111.9456 106.83 107.9164 107.6322 110.36 110.1999 109.7542 109.9432 108.6706 107.8611 110.3023 109.8549 110.5361 108.7606 109.9836 107.3384 110.3564 110.2001 109.7558 109.9432 108.6722 107.8613 110.3047 109.8533 110.5362 108.7601 109.9832 107.3383 109.7508 106.3829 107.3587 111.8686 109.9072 111.4068 109.7518 106.3831 107.3585 111.8678 109.9065 111.4074 124.5015 108.9244 126.5737 124.5014 108.9242 126.5738 109.5011 110.4621 110.4029 109.0667 108.9371 108.436 109.5014 110.4622 110.4025 109.0669 108.9368 108.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 56 57 57 57 22 22 22 20 20 23 23 23 21 21 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 7 7 7 11 11 11 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 13 48 48 48 49 49 49 3 3 3 5 5 5 4 4 4 6 6 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 24 24 24 25 25 25 20 20 20 22 22 21 21 21 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 22 52 53 23 54 55 16 17 50 5 24 18 19 51 6 25 10 11 26 10 11 26 10 11 26 12 13 27 12 13 27 12 13 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 20 42 43 20 42 43 20 42 43 20 44 45 20 44 45 20 44 45 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.03130 -0.02678 0.01872 0.00798 0.01894 0.01373 0.02505 -0.02156 0.01107 -0.00602 -0.13896 0.11683 -0.03838 -0.00004 -0.00553 0.00212 -0.00022 0.00582 -0.00447 0.00096 0.00943 0.00715 0.00036 -0.00006 -0.00285 0.00046 -0.65403 0.54796 -0.74568 0.67607 0.03439 -0.03884 -0.04290 -0.05278 -0.09176 -0.19026 0.10393 0.07075 -0.21153 0.29705 0.18427 -0.02755 -0.11618 -0.02378 -0.06596 -0.15274 -0.08104 0.08432 -0.02011 -0.18431 0.07695 0.07834 0.10171 -0.07177 -0.12005 0.02689 -0.03774 -0.05001 0.00016 -0.05830 -0.02776 -0.00918 0.01994 0.02151 0.02073 -0.02201 -0.06585 -0.00196 0.01280 -0.02836 0.05285 0.05728 -0.03230 0.04384 -0.00063 0.00517 0.01424 -0.02083 0.09036 -0.01240 0.09489 -0.08835 0.04654 -0.06442 0.08053 -0.09230 0.08364 -0.02549 -0.07066 0.03841 -0.02225 0.02848 -0.03087 0.01635 0.10407 0.04967 -0.04906 0.12551 -0.02852 -0.08275 0.10809 0.04646 -0.04556 0.18162 0.16582 0.00740 -0.04845 -0.03428 -0.05873 -0.07161 0.07048 0.06281 -0.08729 0.08978 -0.12137 0.19181 -0.01930 0.19996 -0.11321 -0.02653 -0.01771 0.00912 -0.10049 -0.13088 0.16904 0.16831 -0.05077 0.10623 -0.07271 -0.01662 -0.02671 0.06964 0.09839 -0.04750 0.17775 -0.04457 0.37781 0.33741 0.13134 0.13619 -0.08462 -0.08068 0.05001 0.18334 -0.27856 -0.35717 0.02667 0.74077 -0.68788 -0.01174 0.16706 0.00490 -0.27936 -0.30667 0.33059 -0.03872 -0.68676 0.24798 -0.70945 0.06686 -0.27108 0.14780 0.18705 0.74967 -0.78328 0.43075 0.35740 -0.18215 0.29593 -0.05098 0.27194 0.01844 0.08192 -0.01703 -0.01275 0.04992 -0.01309 0.08842 0.04603 0.03736 -0.00203 0.00369 0.04212 -0.00992 -0.05203 0.00541 0.02641 0.08421 -0.03512 -0.01452 -0.00696 0.00431 -0.05296 -0.05650 0.11229 -0.12207 0.09267 0.06476 0.24316 0.17756 -0.05062 0.24578 0.18459 0.03286 -0.00953 -0.04753 -0.10077 -0.05889 -0.00392 -0.01383 -0.00444 -0.01336 0.00956 -0.00546 0.03434 -0.03953 0.00032 0.00003 0.06811 0.03723 -0.33560 0.23116 -0.22768 -0.02241 -0.01391 0.01234 -0.00704 0.00804 -0.00214 0.03870 -0.01585 -0.00467 0.00365 -0.00392 -0.00065 -0.00211 0.00333 0.00345 0.00138 0.00025 -0.00095 -0.00182 0.00028 0.00279 -0.00220 -0.00315 0.00225 -0.04629 -0.00484 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.0072 -4.2967 -0.0022 4.2967 -218.4349 -158.3419 -165.7556 -0.0519 22.7092 -0.0002 -37.5908 22.5022 15.0886 -0.0519 22.7092 -0.0002 0.3209 24.0119 0.0411 -0.1117 -336.0577 -0.1282 0.0195 11.0396 -0.0169 -13.3599 -31224.3690 -1812.8200 -681.8717 -1.8534 1561.3344 -0.4046 -0.0411 -25.0956 0.0118 -4313.8814 -4947.3815 -422.9167 0.3932 32.1673 -0.0187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.3308999999997 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,24,25,8,9,20,21,22,23,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/CRV:17.3,18.3,20.1,21.1/rA:57SSOOO1O1CCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s10;s11;s12;s13;s3s16s17;s4s18s19;s3s5;s4s6;s1s22;s2s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5465067 0.0428756 0.0408335 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= 284 284 284 284 284 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 120914 LenC2= 18488 LenP2D= 55607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.10D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 285 285 285 285 285 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1838.07143080004 -1838.04683787118 0.024592928854 -1838.44101956710 -0.394181695918 -1837.19433631689 1.246683250210 -1838.56216079224 -1.367824475347 -1838.68396980748 -0.121809015241 -1838.68694529104 -0.002975483567 -1838.68708362497 -0.000138333929 -1838.68710849188 -0.000024866906 -1838.68733482605 -0.000226334174 -1838.68734082511 -0.000005999054 -1838.68733906356 0.000001761549 -1838.68734113752 -0.000002073966 -1838.68734122124 -0.000000083717 -1838.68734122200 -0.000000000762 -1838.68734122218 -0.000000000173 -1838.68734122212 0.000000000058 -1838.68734122 17 1.833324754250e+03 -9.327734107463e+03 3.153614236453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83177364e-03 -1.69045350e+00 -8.56350405e-04 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 16 16 8 8 8 8 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 -0.022089840 0.033172429 0.016605031 0.022039838 0.033155675 -0.016558068 -0.013104521 -0.023109672 -0.005647612 0.013077794 -0.023039398 0.005630259 -0.006862689 0.034105440 0.016573410 0.006853957 0.034208635 -0.016579878 -0.001879934 0.012247659 -0.000420015 -0.014038083 0.005950160 0.007106584 0.013719191 0.006757074 -0.006791070 -0.012965461 -0.005725820 -0.003735219 -0.010971538 -0.008133975 -0.003384298 0.012416313 -0.005395848 0.003354107 0.010704490 -0.007756491 0.003171613 -0.007382390 0.011859365 -0.005552397 0.010296042 0.012201986 0.006300649 -0.005579316 -0.001186755 -0.005501238 -0.005486631 -0.009428427 -0.003274480 0.005621499 -0.000922387 0.005498083 0.005563243 -0.009336822 0.003171511 0.035497376 0.016426777 0.005963729 -0.035616777 0.016336435 -0.006001432 -0.010484668 -0.027067479 -0.013202531 0.010538724 -0.027244366 0.013255453 0.010196489 -0.010883604 -0.005422131 -0.010135853 -0.010781139 0.005433390 0.004516387 -0.004879869 -0.005598733 -0.004578922 -0.004805979 0.005505533 0.002745116 0.006226801 0.007050455 0.003922864 0.004133619 -0.003442153 0.007691133 -0.001743060 0.001768465 0.001976172 0.006684796 0.005052139 -0.002594575 0.006145354 -0.006965366 -0.003867212 0.004168145 0.003579883 -0.007695457 -0.001717804 -0.001755878 -0.001932526 0.006548974 -0.004945864 0.000533391 -0.004052684 -0.005145583 0.008695927 0.000261285 0.002733043 -0.005870034 0.002642467 -0.000463070 -0.008639515 -0.000030868 -0.003080662 0.005996759 0.002907795 0.000702183 -0.000777194 -0.004142955 0.005112413 -0.005851680 0.004022894 0.000674272 0.001832795 -0.007206139 -0.004049129 0.000336235 -0.003063919 -0.007066744 -0.002708368 -0.003132471 0.005873744 0.005847401 0.004002928 -0.000653819 -0.001857325 -0.007148562 0.004016227 -0.000345615 -0.003038088 0.007038724 0.002693124 -0.003096604 -0.005830871 -0.005665402 0.005127031 0.003417012 0.005679308 0.005148882 -0.003431987 0.006667839 -0.005898455 -0.000516932 0.006527805 -0.003861967 -0.004786943 -0.006678692 -0.005951269 0.000486667 -0.006534836 -0.003860398 0.004750944 -0.007913212 -0.018400483 -0.008242510 0.007921055 -0.018398851 0.008221086 0.035616777 0.010589743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1838.72334076295 -1838.72336067867 -0.000019915720 -1838.72336051852 0.000000160154 -1838.72336079583 -0.000000277316 -1838.72336087137 -0.000000075535 -1838.72336087720 -0.000000005829 -1838.72336087726 -0.000000000065 -1838.72336087731 -0.000000000048 -1838.72336088 8 1.831330799341e+03 -9.217027626942e+03 3.099567637251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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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41.519213 41.520760 41.532809 41.536111 191.519754 191.520150 121.096337 121.096337 29.115447 29.115460 29.117011 29.117011 15.957522 15.957527 15.959517 15.959517 15.955617 15.955617 15.960298 15.957945 15.958792 15.956412 15.956638 15.957077 15.957131 15.956501 15.956561 15.956791 15.957013 15.955289 15.956233 18.391892 18.391892 17.452172 17.452172 17.458822 17.458822 17.474786 17.474786 2.485074 2.485148 2.804030 2.804019 1.301735 1.389028 1.563686 1.711333 1.608899 1.513511 1.392423 1.540483 1.632186 1.970896 1.892473 1.313791 1.536115 1.522853 1.431783 1.555038 1.511022 1.202061 1.522335 1.623780 1.226293 1.452759 1.464362 1.132673 1.169344 1.176390 1.201992 1.170527 1.419742 1.493370 1.308916 1.497933 1.306605 1.194764 1.356120 1.484331 1.399935 1.312162 1.406200 1.432738 1.406124 1.204912 1.319827 1.295702 1.517530 1.252690 1.408773 1.439126 1.309705 1.367515 1.257322 1.284482 1.798459 1.832071 1.828777 1.512352 1.451367 1.426863 1.239337 1.557522 1.842589 1.695647 1.835448 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57.395691 57.394553 57.394066 57.390946 57.394609 105.847838 105.847160 105.842402 105.842772 495.048051 495.048491 1.831330799341D+03 PT9048.100S 2017-06-16T20:29:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74102 1.22741 0.97654 1.00989 1.07447 0.88385 1.78912 1.79852 1.81010 0.21272 0.21065 0.20958 0.57861 0.70802 0.84556 0.32990 0.61076 0.93481 0.74102 1.22741 0.97654 1.00989 1.07448 0.88387 1.78911 1.79851 1.81011 0.21272 0.21065 0.20958 0.57858 0.70786 0.84571 0.32995 0.61042 0.93517 1.13230 0.85932 0.94387 0.90448 1.00129 1.21025 1.24844 0.12514 0.38273 0.44032 1.13230 0.85932 0.94389 0.90449 1.00128 1.21013 1.24852 0.12516 0.38263 0.44039 1.13250 0.85917 0.97699 0.84413 1.29906 1.07228 1.02277 0.42123 0.23695 0.33991 1.13250 0.85917 0.97700 0.84409 1.29905 1.07237 1.02273 0.42117 0.23678 0.33997 1.17429 0.81382 0.71874 0.55572 0.87783 0.86565 0.86056 -0.03742 -0.13271 -0.16877 1.17426 0.81397 0.71949 0.59779 0.87788 0.88019 0.88827 -0.03029 0.01344 0.08800 1.17426 0.81397 0.71948 0.59854 0.87785 0.88030 0.88851 -0.03054 0.01314 0.08741 1.17421 0.81409 0.71847 0.65499 0.86741 0.89530 0.92955 0.07700 0.15508 0.25321 1.17421 0.81414 0.71980 0.64143 0.89085 0.90183 0.89963 0.16203 0.15900 0.15609 1.17421 0.81409 0.71847 0.65501 0.86739 0.89530 0.92939 0.07753 0.15460 0.25369 1.17421 0.81414 0.71978 0.64173 0.89097 0.90187 0.89940 0.16181 0.15878 0.15601 1.17419 0.81418 0.72103 0.74216 0.92922 0.91082 0.89370 0.26169 0.24146 0.19445 1.17419 0.81418 0.72099 0.74196 0.92903 0.91089 0.89405 0.26023 0.24217 0.19557 1.17423 0.81412 0.72195 0.63177 0.90692 0.90080 0.88282 0.15929 0.15961 0.14449 1.17423 0.81412 0.72066 0.63915 0.86869 0.89305 0.92714 0.08822 0.15554 0.22827 1.17423 0.81412 0.72201 0.63150 0.90690 0.90084 0.88281 0.15920 0.15940 0.14391 1.17423 0.81412 0.72065 0.63927 0.86866 0.89303 0.92716 0.08810 0.15549 0.22812 1.17434 0.81406 0.74429 0.52427 0.79040 0.85730 0.93888 -0.03207 0.02805 0.10659 1.17434 0.81406 0.74428 0.52441 0.79039 0.85731 0.93892 -0.03220 0.02839 0.10668 1.17455 0.81403 0.80770 0.17363 0.84207 0.86826 0.76342 0.01814 0.06965 0.12505 1.17455 0.81403 0.80770 0.17366 0.84208 0.86837 0.76331 0.01816 0.06962 0.12507 1.17415 0.81416 0.71127 0.84513 0.83177 0.92969 0.96278 0.09969 0.22370 0.28007 1.17415 0.81416 0.71127 0.84513 0.83170 0.92965 0.96280 0.09975 0.22360 0.28014 0.52436 0.24333 0.52423 0.24386 0.52190 0.25628 0.52143 0.24565 0.52269 0.25743 0.52061 0.24801 0.52172 0.25673 0.52137 0.24650 0.52267 0.25707 0.52047 0.24807 0.51762 0.26020 0.51894 0.24618 0.51690 0.24710 0.51895 0.24560 0.51694 0.24766 0.51768 0.25993 0.51795 0.24556 0.51673 0.27355 0.51689 0.27066 0.51833 0.26765 0.51791 0.24555 0.51668 0.27359 0.51685 0.27067 0.51828 0.26766 0.51659 0.24906 0.51661 0.24888 0.50783 0.20142 0.50787 0.20142 0.50786 0.20134 0.50785 0.20144 0.51742 0.38974 0.51741 0.38974 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 S S O O O O 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 0.048488 0.048448 -0.248136 -0.248116 -0.204972 -0.204820 0.472276 -0.022995 -0.022925 -0.539309 -0.519006 -0.539672 -0.518694 -0.882897 -0.883264 -0.495997 -0.509068 -0.494919 -0.508825 0.053889 0.053419 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1.17442 0.81384 0.71522 0.59617 0.84627 0.84701 0.85180 -0.01263 -0.09242 -0.13776 1.17436 0.81401 0.71746 0.62337 0.85650 0.86732 0.87793 -0.02737 0.01784 0.07159 1.17436 0.81401 0.71746 0.62342 0.85651 0.86735 0.87788 -0.02743 0.01791 0.07147 1.17427 0.81413 0.71709 0.67368 0.85524 0.88505 0.92166 0.07494 0.15221 0.24114 1.17427 0.81417 0.71853 0.65831 0.88581 0.88734 0.88944 0.17119 0.14281 0.15309 1.17427 0.81413 0.71709 0.67370 0.85526 0.88504 0.92166 0.07493 0.15219 0.24119 1.17427 0.81417 0.71853 0.65831 0.88576 0.88740 0.88942 0.17116 0.14296 0.15304 1.17424 0.81422 0.72040 0.74750 0.92104 0.90264 0.88608 0.25539 0.22463 0.18906 1.17424 0.81422 0.72040 0.74753 0.92104 0.90266 0.88606 0.25542 0.22468 0.18900 1.17427 0.81416 0.72224 0.64251 0.90439 0.88881 0.87692 0.16488 0.14482 0.13173 1.17427 0.81415 0.72123 0.65038 0.85744 0.88704 0.92578 0.08151 0.14694 0.22393 1.17427 0.81416 0.72224 0.64251 0.90436 0.88889 0.87688 0.16480 0.14496 0.13166 1.17427 0.81415 0.72123 0.65038 0.85746 0.88703 0.92576 0.08154 0.14693 0.22389 1.17450 0.81401 0.74767 0.55326 0.78653 0.81684 0.92532 -0.00409 0.02768 0.11105 1.17450 0.81401 0.74767 0.55326 0.78647 0.81692 0.92531 -0.00410 0.02777 0.11094 1.17464 0.81404 0.80987 0.19665 0.82005 0.87123 0.74475 0.01771 0.05389 0.13755 1.17464 0.81404 0.80987 0.19665 0.82007 0.87130 0.74465 0.01769 0.05386 0.13761 1.17426 0.81418 0.71040 0.85321 0.80012 0.91333 0.95642 0.11355 0.21092 0.26875 1.17426 0.81418 0.71040 0.85321 0.80011 0.91329 0.95646 0.11355 0.21087 0.26879 0.51739 0.30404 0.51739 0.30408 0.51412 0.27927 0.51680 0.25464 0.51734 0.27272 0.51420 0.26816 0.51413 0.27927 0.51680 0.25459 0.51735 0.27268 0.51420 0.26815 0.51282 0.26766 0.51309 0.26269 0.51290 0.26170 0.51309 0.26267 0.51290 0.26168 0.51282 0.26766 0.51282 0.24841 0.51139 0.28468 0.51161 0.27838 0.51335 0.27222 0.51282 0.24842 0.51139 0.28469 0.51161 0.27838 0.51334 0.27222 0.51264 0.24662 0.51264 0.24662 0.50385 0.21091 0.50388 0.21165 0.50385 0.21091 0.50388 0.21165 0.49582 0.41210 0.49582 0.41210 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 S S O O O O 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 0.020337 0.020336 -0.282545 -0.282548 -0.228770 -0.228770 0.398081 0.007011 0.007061 -0.509420 -0.494961 -0.509454 -0.495024 -0.835196 -0.835255 -0.464724 -0.482660 -0.464711 -0.482644 0.047240 0.047263 0.359619 0.359612 -0.815117 -0.815115 0.178574 0.178534 0.206611 0.228563 0.209939 0.217635 0.206603 0.228607 0.209970 0.217650 0.219523 0.224215 0.225405 0.224231 0.225423 0.219521 0.238770 0.203927 0.210009 0.214434 0.238759 0.203921 0.210008 0.214433 0.240744 0.240743 0.285245 0.284472 0.285245 0.284470 0.092084 0.092084 0.00000 1.04008312e-04 -1.51712675e+00 -1.23575433e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -3.8562 -0.0031 3.8562 -230.7512 -155.2574 -165.4149 -0.0227 18.3837 0.0052 -46.9434 28.5504 18.3930 -0.0227 18.3837 0.0052 0.5387 39.4012 0.0150 -0.0078 -301.7821 -0.2285 0.1027 19.0271 -0.0072 -27.6304 -33466.0293 -2235.1549 -693.9946 -4.1922 1136.1407 -2.2712 -0.0057 -204.7578 -0.0476 -4296.4815 -5045.5898 -497.8482 0.5134 21.7371 -0.8856 0 -1838.7233609 5.881E-9 2.149E-5 -34.9012707,21.2265599,13.6747108,-0.0168961,13.6678125,0.0038619 C01 [X(C19H32O4S2)] 0.000104 -1.5171267 -0.0012358 @ -0.000034844 -0.000008682 0.000004462 0.000034757 -0.000009144 -0.000005952 0.000057859 0.000000657 0.000012669 -0.000058743 0.000002116 -0.000007944 0.000014406 -0.000022892 -0.000012738 -0.000013673 -0.000017288 0.000021791 0.000001263 0.000042072 0.000003819 -0.000016805 -0.000053259 -0.000004339 0.000037024 -0.000045717 0.000011873 0.000016128 0.000008081 -0.000010827 0.000012275 -0.000002680 -0.000006135 -0.000018378 0.000010378 0.000011283 -0.000022116 0.000004266 0.000005062 -0.000004914 -0.000007586 -0.000010760 -0.000002686 0.000007358 0.000012701 -0.000002025 0.000022555 -0.000039974 0.000019417 -0.000001282 0.000026281 0.000003860 0.000024427 0.000035729 -0.000018974 -0.000002159 -0.000020920 -0.000032869 -0.000022934 0.000042979 0.000033399 -0.000025257 -0.000041421 -0.000082306 0.000016087 0.000015592 0.000082134 0.000004709 -0.000040512 0.000089923 -0.000009504 0.000039566 -0.000089443 -0.000006178 -0.000030276 0.000003912 0.000005989 -0.000000013 0.000007816 0.000016889 -0.000010471 -0.000000812 -0.000006989 0.000009875 -0.000002335 0.000009464 0.000022403 -0.000024706 0.000006441 0.000004760 0.000003662 0.000003987 0.000006427 -0.000001217 0.000000429 -0.000014619 0.000006643 0.000002978 -0.000026223 0.000004630 0.000010753 -0.000007876 -0.000001173 0.000001528 -0.000001785 -0.000000894 -0.000004205 0.000010402 -0.000001225 -0.000001056 0.000005987 0.000002781 -0.000007517 0.000005266 0.000009428 0.000000112 -0.000001485 -0.000005688 -0.000008068 -0.000007280 -0.000003478 -0.000006633 -0.000008773 0.000003391 -0.000015348 0.000008100 -0.000004355 -0.000000640 0.000016077 -0.000002719 0.000002391 0.000001627 -0.000002175 0.000003819 -0.000010521 -0.000002900 -0.000014889 -0.000007154 0.000003359 -0.000000486 -0.000016682 0.000003896 0.000002067 -0.000001603 0.000000137 0.000003678 0.000009917 0.000008721 0.000003559 -0.000007167 -0.000008787 0.000002992 0.000006815 -0.000009229 0.000009752 -0.000006913 -0.000029136 0.000018819 0.000005289 0.000008276 0.000011340 0.000006348 0.000029878 0.000017227 -0.000004266 0.000003898 0.000011408 0.000021739 -0.000004267 0.000012067 -0.000020213 356.3308999999997 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,24,25,8,9,20,21,22,23,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/CRV:17.3,18.3,20.1,21.1/rA:57SSOOO1O1CCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s10;s11;s12;s13;s3s16s17;s4s18s19;s3s5;s4s6;s1s22;s2s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000090444 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H32O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.3308999999997 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,24,25,8,9,20,21,22,23,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/CRV:17.3,18.3,20.1,21.1/rA:57SSOOO1O1CCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s10;s11;s12;s13;s3s16s17;s4s18s19;s3s5;s4s6;s1s22;s2s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6831.inp" -scrdir="/scratch/" chk=000090444-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 000090444 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 32 32 16 16 16 16 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.000092 0.000026 0.047919 0.017681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.274057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.4057907150 330 752 330 105 105 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 57 57 57 1.00e+00 60 F C19H32O4S2 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 0 356.3308999999997 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,24,25,8,9,20,21,22,23,7,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)/CRV:17.3,18.3,20.1,21.1/rA:57SSOOO1O1CCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s10;s11;s12;s13;s3s16s17;s4s18s19;s3s5;s4s6;s1s22;s2s23;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5465067 0.0428756 0.0408335 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= 24753 NPrTT= 120914 LenC2= 18488 LenP2D= 55607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.10D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 285 285 285 285 285 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1838.14137051100 -1838.04924362854 0.092126882459 -1838.43461341022 -0.385369781678 -1837.43718338772 0.997430022502 -1838.64300867867 -1.205825290949 -1838.71796644017 -0.074957761503 -1838.72243487546 -0.004468435290 -1838.72267789208 -0.000243016621 -1838.72269492782 -0.000017035734 -1838.72339356755 -0.000698639735 -1838.72339935334 -0.000005785791 -1838.72339914839 0.000000204951 -1838.72339943978 -0.000000291394 -1838.72339945915 -0.000000019368 -1838.72339946126 -0.000000002109 -1838.72339946168 -0.000000000424 -1838.72339946174 -0.000000000054 -1838.72339946 17 1.831330631914e+03 -9.217027379071e+03 3.099567556980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 630000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 3.02D+02 4.58D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.78D+02 3.07D+00. 171 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 5.72D-01 8.90D-02. 171 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 2.98D-04 1.20D-03. 81 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 2.15D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 2.61D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 1.64D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 773 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.113 0.001 222.393 3.098 -0.013 176.275 455.383 -0.011 407.692 -9.837 -0.043 314.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9709.500S 2017-06-16T21:10:39.000+02:00 -88.08587 -88.08587 -18.80882 -18.80881 -18.76801 -18.76801 -10.03857 -10.03857 -9.96232 -9.96231 -9.94855 -9.94855 -9.91968 -9.90614 -9.90614 -9.90405 -9.90405 -9.90113 -9.90113 -9.90091 -9.90091 -9.89889 -9.89888 -9.88475 -9.88474 -7.68729 -7.68729 -5.71083 -5.71083 -5.70635 -5.70635 -5.69505 -5.69505 -1.01225 -1.01225 -0.93704 -0.93703 -0.77992 -0.76597 -0.74223 -0.73386 -0.72474 -0.68417 -0.68206 -0.67803 -0.66403 -0.62765 -0.62681 -0.62075 -0.57647 -0.56671 -0.56059 -0.55110 -0.52138 -0.51108 -0.50553 -0.50439 -0.47754 -0.45763 -0.45632 -0.44049 -0.43624 -0.43541 -0.43239 -0.41692 -0.40727 -0.40532 -0.40246 -0.39635 -0.39444 -0.38515 -0.38455 -0.37737 -0.37491 -0.37005 -0.36869 -0.35759 -0.34894 -0.34768 -0.34686 -0.34374 -0.33219 -0.33127 -0.32979 -0.32191 -0.32138 -0.30992 -0.30638 -0.30340 -0.30011 -0.29931 -0.29886 -0.29740 -0.28968 -0.28768 -0.27839 -0.26903 -0.26626 -0.25897 -0.25265 -0.25005 -0.23497 -0.23409 -0.20432 -0.20431 -0.05147 -0.05146 -0.00939 -0.00896 0.01444 0.01471 0.04500 0.05914 0.06937 0.08009 0.08150 0.08402 0.09010 0.09338 0.09716 0.09902 0.09964 0.10515 0.11581 0.11757 0.11811 0.11939 0.12309 0.12469 0.12924 0.13445 0.13564 0.13949 0.14485 0.14687 0.15195 0.15659 0.15867 0.16591 0.16942 0.17159 0.17539 0.17862 0.17878 0.18234 0.18764 0.19047 0.19492 0.20050 0.20225 0.20294 0.20842 0.20908 0.21339 0.21707 0.22780 0.22941 0.23348 0.23754 0.24417 0.24530 0.25448 0.26304 0.26944 0.27147 0.27492 0.28255 0.28596 0.28797 0.28881 0.30419 0.30582 0.31153 0.31476 0.32594 0.32988 0.33386 0.34023 0.34227 0.34379 0.36155 0.36431 0.36554 0.36872 0.37452 0.37566 0.39212 0.39384 0.39977 0.40509 0.41065 0.41922 0.42121 0.43811 0.44224 0.45279 0.45511 0.46062 0.47252 0.47361 0.48198 0.49705 0.49746 0.50117 0.50664 0.51260 0.51844 0.52232 0.53245 0.53807 0.54477 0.54608 0.55613 0.55678 0.56204 0.56932 0.57021 0.60055 0.60092 0.60524 0.60697 0.63286 0.64455 0.64999 0.69048 0.69277 0.70333 0.70386 0.71952 0.72050 0.72270 0.75058 0.78258 0.78808 0.80949 0.83544 0.84329 0.84602 0.85037 0.85800 0.85954 0.88205 0.89069 0.89239 0.90034 0.90221 0.91724 0.93212 0.94790 0.95186 0.95453 0.95794 0.97061 0.99016 0.99463 1.01972 1.02926 1.03729 1.04970 1.05112 1.07044 1.07140 1.07683 1.08920 1.09913 1.10507 1.11803 1.12051 1.13031 1.14239 1.15216 1.16483 1.17257 1.19604 1.21926 1.22858 1.23166 1.24269 1.25081 1.25684 1.27106 1.28488 1.29625 1.29904 1.32501 1.33755 1.37267 1.38418 1.41656 1.46807 1.50384 1.50595 1.60577 1.65608 1.65756 1.77485 1.77500 5.10519 5.10519 5.13538 5.13543 5.18197 5.18198 7.29817 7.29852 22.36985 22.37356 22.43877 22.48787 22.54282 22.59129 22.59129 22.60618 22.60902 22.61706 22.63329 22.65090 22.66152 22.66244 22.69203 22.70259 22.71222 22.71811 22.76031 41.51921 41.52076 41.53281 41.53611 191.51975 191.52015 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 S S O O O O 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 0.020339 0.020338 -0.282537 -0.282540 -0.228771 -0.228771 0.398068 0.006903 0.006955 -0.509352 -0.494934 -0.509386 -0.494997 -0.835194 -0.835252 -0.464705 -0.482649 -0.464693 -0.482632 0.047182 0.047206 0.359621 0.359614 -0.815117 -0.815115 0.178595 0.178555 0.206605 0.228557 0.209946 0.217638 0.206598 0.228600 0.209976 0.217653 0.219526 0.224213 0.225405 0.224229 0.225423 0.219523 0.238772 0.203931 0.210011 0.214433 0.238760 0.203925 0.210010 0.214432 0.240753 0.240752 0.285244 0.284471 0.285245 0.284469 0.092084 0.092084 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 S S O O O O C C C C C C C C C C C C C C C C C C C 0.112423 0.112422 -0.282537 -0.282540 -0.228771 -0.228771 0.398068 0.185498 0.185509 -0.074190 -0.067351 -0.074187 -0.067368 -0.166050 -0.166077 -0.022002 -0.058205 -0.022007 -0.058190 0.287935 0.287957 0.359621 0.359614 -0.245402 -0.245401 0.00000 2.19660003e-04 -1.51710811e+00 1.19362895e-03 3.51112733e+02 5.75704913e-04 2.22392706e+02 3.09848785e+00 -1.33003372e-02 1.76274622e+02 -0.0013 -0.0010 0.0025 3.1983 3.2402 13.2636 17.6122 22.7742 27.4633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5654 19.7820 22.7707 29.4901 30.6891 45.1949 49.8675 59.6425 66.1982 77.0111 78.8633 108.0406 131.6991 159.8427 168.6404 192.6294 195.1061 204.6587 210.9913 228.4949 228.6034 238.9683 240.0576 254.5632 267.7204 273.4534 295.9572 313.6111 324.8720 331.6733 336.1363 351.5297 378.5619 427.2993 440.1997 446.5201 457.3114 459.7027 471.0335 476.7767 517.4813 539.0779 551.6504 556.0172 624.6936 628.5706 630.6677 727.7620 729.8299 754.0159 777.5819 790.5698 790.9659 818.4944 835.7203 836.4236 859.5886 887.2213 891.9176 891.9226 906.0781 906.6288 916.9539 917.7860 920.1244 932.2821 941.5063 954.5412 955.8231 969.8476 976.0663 998.4062 999.9643 1009.9158 1043.7244 1046.0870 1056.4163 1069.7725 1078.2547 1096.6272 1102.9538 1124.3531 1124.7172 1130.0487 1144.1072 1147.3678 1147.6123 1160.0647 1167.6674 1205.8987 1209.0129 1221.0746 1231.7025 1241.2434 1242.5952 1257.6572 1258.4900 1283.9807 1284.3297 1291.5929 1295.4386 1296.9947 1305.6411 1308.5201 1311.4469 1316.1006 1325.8787 1334.3712 1339.1837 1341.3314 1347.5365 1355.9744 1357.5654 1370.8162 1374.4049 1378.9661 1394.4744 1426.6784 1426.7095 1460.2596 1464.1365 1464.3823 1465.5038 1466.7247 1470.7384 1473.2932 1478.3680 1479.5751 1487.2646 1491.2188 1498.5638 1646.9245 1647.1888 2423.4977 2423.5454 2951.8873 2952.2976 2977.2482 2977.4949 2978.8896 2980.3377 2985.1866 2985.7740 2987.1534 2987.6055 2989.0764 2989.1964 3012.9393 3013.0198 3031.5465 3031.5562 3043.8585 3045.3929 3053.4302 3054.3618 3054.9913 3055.0473 3063.3908 3063.6912 3068.7829 3073.3396 3075.0000 3077.3603 3097.4197 3097.4207 6.6172 6.6026 6.1008 3.7955 5.1181 7.2546 5.2994 3.2264 3.0969 3.0283 5.7796 4.1140 4.5578 4.1655 4.2889 4.8111 3.8291 1.9219 3.0422 1.0658 1.0658 1.4741 2.6886 3.2914 2.7089 1.2000 2.7975 3.1583 3.2634 2.8149 3.1685 2.7516 2.8482 2.0291 2.2335 2.4977 2.9617 3.1105 3.1154 3.2053 3.0533 3.0814 3.0952 3.4934 3.1333 4.2094 3.1917 4.1348 4.0345 2.8084 2.7310 1.4571 1.4518 2.5732 2.7881 2.8462 2.2591 2.3229 1.6976 1.6975 1.3856 1.3535 2.0766 2.1617 2.3977 1.5301 2.1216 2.4204 2.5011 2.4256 1.7882 1.6005 2.2321 2.2641 2.2911 2.0367 1.1644 1.1121 1.8822 2.5727 2.6973 2.2439 3.1662 2.9980 1.8828 1.1495 1.1759 2.1500 2.4375 2.1243 2.1424 1.5062 1.3937 1.3503 1.5048 1.3945 1.2989 1.4924 1.5125 1.2872 1.3044 1.3952 1.3080 1.3175 1.2740 1.2531 1.3016 1.3171 1.3984 1.4771 1.5609 1.5417 1.5716 1.4879 1.4421 1.2046 1.2029 1.0931 1.0932 1.0891 1.0858 1.0909 1.0899 1.0798 1.0521 1.0815 1.0962 1.1007 1.0597 1.0579 1.0508 10.3313 10.3376 1.0382 1.0382 1.0804 1.0790 1.0471 1.0614 1.0531 1.0442 1.0596 1.0625 1.0622 1.0588 1.0625 1.0636 1.0834 1.0833 1.0571 1.0571 1.0965 1.0964 1.0973 1.1002 1.0990 1.1026 1.1025 1.1026 1.0992 1.0976 1.0982 1.0974 1.1053 1.1053 0.0012 0.0015 0.0019 0.0019 0.0028 0.0087 0.0078 0.0068 0.0080 0.0106 0.0212 0.0283 0.0466 0.0627 0.0719 0.1052 0.0859 0.0474 0.0798 0.0328 0.0328 0.0496 0.0913 0.1257 0.1144 0.0529 0.1444 0.1830 0.2029 0.1824 0.2109 0.2003 0.2405 0.2183 0.2550 0.2934 0.3649 0.3873 0.4073 0.4293 0.4817 0.5276 0.5550 0.6363 0.7204 0.9799 0.7480 1.2903 1.2662 0.9407 0.9729 0.5366 0.5352 1.0157 1.1473 1.1732 0.9835 1.0773 0.7957 0.7956 0.6702 0.6555 1.0287 1.0728 1.1960 0.7836 1.1080 1.2994 1.3463 1.3442 1.0038 0.9400 1.3150 1.3606 1.4705 1.3132 0.7656 0.7498 1.2893 1.8229 1.9332 1.6713 2.3598 2.2557 1.4521 0.8916 0.9125 1.7047 1.9581 1.8201 1.8450 1.3232 1.2457 1.2257 1.3689 1.2995 1.2121 1.4496 1.4699 1.2652 1.2897 1.3828 1.3137 1.3291 1.2910 1.2789 1.3482 1.3817 1.4776 1.5658 1.6700 1.6701 1.7065 1.6474 1.6050 1.3496 1.3782 1.3109 1.3111 1.3683 1.3714 1.3783 1.3791 1.3686 1.3409 1.3832 1.4115 1.4197 1.3811 1.3860 1.3903 16.5102 16.5256 3.5925 3.5926 5.5465 5.5412 5.4686 5.5441 5.5059 5.4648 5.5632 5.5805 5.5845 5.5681 5.5930 5.5995 5.7946 5.7941 5.7241 5.7241 5.9857 5.9913 6.0278 6.0474 6.0431 6.0631 6.0956 6.0974 6.0989 6.1080 6.1181 6.1231 6.2478 6.2478 0.6570 4.4456 0.2499 0.1496 0.4892 3.1092 0.0276 2.0921 10.6810 0.9104 0.1825 5.6702 0.0095 0.9321 0.5929 0.7360 1.8869 0.0385 0.2193 24.8008 25.3554 0.4676 6.9717 7.1871 0.2713 0.5666 0.0158 0.3412 13.0211 0.9783 1.0980 0.2946 5.7137 2.0066 8.7954 0.4229 0.1182 0.0132 0.2879 0.2541 0.7256 0.0010 4.9632 1.7995 0.1216 7.6415 7.2950 0.0077 2.7728 3.2525 0.5964 0.6028 0.5132 1.2023 12.4520 0.3315 19.0080 1.4318 12.4802 9.2203 10.6154 8.9610 14.8610 23.9928 55.5634 5.3027 2.9585 55.0255 5.4651 34.3899 0.0322 0.0993 274.0106 13.4647 0.1203 0.0490 1.1031 0.0075 9.7129 3.1833 0.1470 3.3785 967.3023 9.2559 74.6160 0.0184 7.0999 0.6057 9.2526 10.4248 1.6356 2.3709 2.6656 0.3689 3.2639 0.2707 3.4229 71.8316 31.9334 0.0001 0.6195 6.7731 28.0739 1.6299 8.1921 1.7157 2.4401 3.9929 0.0092 2.9516 2.7715 6.2340 2.4441 4.3145 7.2214 25.0550 21.5681 15.0065 45.7437 5.4760 1.8653 7.3604 12.0867 8.1789 4.0819 9.5471 7.7573 3.0237 1.2721 11.3744 15.1975 137.2193 143.3639 40.1381 51.0017 8.1101 16.9433 5.6701 1.1248 44.2737 0.9125 51.4100 1.8046 51.7003 19.4432 19.3091 31.3690 22.4198 9.5856 25.0664 2.7910 52.8074 55.7766 0.2478 64.0465 5.9832 0.0003 18.0950 114.8301 21.3893 53.6746 0.7896 98.5083 1.0563 6.2650 16 16 8 8 8 8 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 0.08 0.18 -0.02 -0.08 0.19 0.01 0.07 -0.01 -0.03 -0.07 -0.01 0.03 0.00 0.10 0.06 0.00 0.10 -0.06 0.00 -0.12 0.00 0.00 -0.12 0.01 0.00 -0.12 -0.01 -0.02 -0.11 0.08 0.04 -0.08 -0.01 0.02 -0.11 -0.08 -0.04 -0.08 0.01 -0.01 -0.12 0.00 0.01 -0.12 0.00 -0.01 -0.10 0.05 0.06 -0.06 -0.02 0.01 -0.10 -0.05 -0.06 -0.06 0.02 0.03 -0.04 0.01 -0.03 -0.04 -0.01 0.05 0.06 0.00 -0.05 0.06 0.00 0.11 0.08 -0.05 -0.11 0.08 0.05 -0.02 -0.15 -0.02 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