Gaussian 09 GINC-KIMIK2063 CBGUSER 000285868 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,10,9,14,13,8,7,22,20,16,15,19,21,18,17,12,11,23,6,5,2,1,4,3/CRV:9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:51OOOOOO1CCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s3s7;s2s4s8;s9;s10;s1s13;s2s14;s3;s4s17;s17;s18;s19;s20s21;s5s6s21;s5;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-694.inp" -scrdir="/scratch/" chk=000285868.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 000285868 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 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 24 24 24 25 25 25 11 15 12 16 11 17 12 18 23 24 23 9 11 26 27 10 12 28 29 13 30 31 14 32 33 34 35 15 36 37 16 38 39 40 41 42 43 18 19 20 21 44 22 45 22 23 46 25 47 48 49 50 51 1.4131 1.4512 1.4085 1.4526 1.4563 1.3802 1.4632 1.3678 1.3789 1.4621 1.2128 1.5336 1.5299 1.1076 1.1091 1.5333 1.5288 1.1079 1.1101 1.5337 1.1051 1.1099 1.5334 1.1099 1.1055 1.1084 1.109 1.5278 1.1076 1.1054 1.5271 1.1078 1.1057 1.1037 1.1047 1.104 1.1045 1.4298 1.3892 1.3962 1.4084 1.0982 1.3986 1.0919 1.3997 1.4789 1.094 1.515 1.1047 1.1051 1.1009 1.0975 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 11 12 23 9 9 9 11 11 26 10 10 10 12 12 28 7 7 7 13 13 30 8 8 8 14 14 32 1 1 1 3 3 7 2 2 2 4 4 8 9 9 9 15 15 36 10 10 10 16 16 38 1 1 1 13 13 40 2 2 2 14 14 42 3 3 18 4 4 17 17 17 21 18 18 22 19 19 22 20 20 21 5 5 6 5 5 5 25 25 47 24 24 24 49 49 50 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 16 17 18 24 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 3 7 34 7 34 34 4 8 35 8 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 18 19 19 17 20 20 21 44 44 22 45 45 22 23 23 21 46 46 6 21 21 25 47 48 47 48 48 49 50 51 50 51 51 116.1758 116.4329 118.0858 119.6457 117.6965 111.8124 110.3171 109.9099 108.5838 109.2141 106.8655 111.9261 110.3565 109.8706 108.5845 109.2123 106.742 110.7525 110.0729 109.1771 110.4209 109.8108 106.5083 110.7604 109.2231 110.036 109.8689 110.4126 106.4398 109.4203 114.6303 103.1039 103.3863 110.5926 115.7737 109.6558 115.2121 103.4224 102.9357 109.878 115.7611 109.7665 110.0305 110.5757 109.8873 110.2347 106.2933 109.7929 110.0418 110.5776 109.9342 110.2215 106.2175 110.6345 101.5897 107.5619 113.2906 112.4291 110.6707 110.721 101.4665 107.4974 113.316 112.5096 110.6427 114.8893 124.8465 120.1864 114.4165 125.5685 120.0044 119.1782 120.6371 120.1811 119.5262 120.2661 120.1813 120.7125 121.121 118.1663 120.3913 119.9561 119.6521 121.2111 110.8481 127.9385 109.8417 108.6378 100.7229 112.5968 113.29 111.026 110.9635 111.4754 111.5608 107.0969 107.5719 107.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 16 16 16 12 12 12 17 17 17 11 11 18 18 18 12 12 24 24 23 23 23 11 11 11 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 3 3 19 19 3 3 18 18 4 4 17 17 17 17 44 44 18 18 45 45 19 19 23 23 19 19 22 22 5 5 5 47 47 47 48 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 11 11 11 15 15 15 12 12 12 16 16 16 11 11 11 17 17 12 12 12 18 18 23 23 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 3 7 34 13 40 41 4 8 35 14 42 43 1 7 34 18 19 2 8 35 17 20 6 21 25 47 48 13 30 31 13 30 31 13 30 31 1 3 34 1 3 34 1 3 34 14 32 33 14 32 33 14 32 33 2 4 35 2 4 35 2 4 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 4 20 4 20 21 44 21 44 22 45 22 45 22 23 22 23 21 46 21 46 20 46 20 46 5 6 5 6 49 50 51 49 50 51 49 50 51 66.161 -49.4139 -176.1302 55.114 175.6792 -68.0339 67.5017 -48.0234 -175.3409 54.2269 174.7926 -69.0322 69.7856 -167.6568 -43.1234 148.4136 -34.8033 64.4678 -172.4293 -48.5645 162.9504 -18.2416 -1.8183 178.6868 -78.0932 45.4664 162.1618 -49.1164 -171.5087 71.9149 71.8291 -50.5631 -167.1396 -170.5809 67.0269 -49.5496 45.5676 -73.4515 165.4578 -76.379 164.602 43.5113 167.4329 48.4139 -72.6768 -48.6083 72.5303 -170.9703 72.442 -166.4194 -49.9201 -170.1194 -48.9808 67.5186 44.4191 -74.8957 165.2225 -77.651 163.0341 43.1523 166.3085 46.9937 -72.8881 55.4769 -65.5711 177.3111 177.6659 56.618 -60.4998 -65.1787 173.7733 56.6555 55.6221 -65.5084 177.4587 -65.1341 173.7354 56.7024 177.7643 56.6338 -60.3992 -57.1727 -170.4898 63.108 63.9615 -49.3556 -175.7578 -179.2105 67.4725 -58.9297 -57.1316 -170.3655 63.1819 64.0636 -49.1703 -175.6229 -179.1805 67.5856 -58.867 -4.0679 177.0518 178.9861 0.1058 -176.9278 2.3839 -0.3038 179.0079 -178.6622 -0.5253 0.0843 178.2213 0.3185 -179.8304 -178.9964 0.8547 -0.0717 179.691 -178.2102 1.5525 -0.1307 -179.8941 -179.9861 0.2505 -1.186 179.3618 178.6688 -0.7835 68.8453 -50.4326 -171.2198 -52.3654 -171.6432 67.5695 -179.3972 61.325 -59.4623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17094 LenP2D= 51644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.76D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00499 0.00571 0.00616 0.00624 0.00675 0.00906 0.01033 0.01143 0.01239 0.01407 0.01725 0.01911 0.01958 0.01986 0.02014 0.02067 0.02105 0.02120 0.02133 0.02163 0.02627 0.02635 0.02956 0.02980 0.04040 0.04103 0.04504 0.04673 0.04697 0.04775 0.04845 0.04973 0.05052 0.05068 0.05087 0.05204 0.05496 0.05626 0.05640 0.05669 0.05734 0.05821 0.06088 0.06107 0.06514 0.07199 0.07403 0.07541 0.07807 0.07861 0.07871 0.07875 0.07884 0.08052 0.08059 0.08568 0.08655 0.09438 0.09661 0.11524 0.11577 0.11604 0.11732 0.11821 0.12303 0.12330 0.13784 0.14706 0.14769 0.15782 0.15905 0.15975 0.16006 0.16023 0.16106 0.16361 0.16469 0.19592 0.19705 0.21769 0.21926 0.22080 0.22475 0.23562 0.24388 0.24640 0.24913 0.25009 0.25115 0.25176 0.25683 0.28120 0.28157 0.28258 0.28373 0.28555 0.28664 0.29164 0.29669 0.29933 0.30879 0.32596 0.32607 0.32614 0.32702 0.32727 0.32759 0.32802 0.32835 0.32867 0.32905 0.33053 0.33084 0.33088 0.33120 0.33125 0.33161 0.33181 0.33185 0.33247 0.33285 0.33492 0.33624 0.33949 0.34000 0.34176 0.34355 0.34803 0.35012 0.35513 0.36756 0.37046 0.37281 0.39036 0.39319 0.41792 0.42122 0.43192 0.44187 0.45506 0.46082 0.47275 0.48881 0.53449 0.55081 0.92670 RFO step: Lambda=-6.82516880D-08. 1 2 0.00067874 0.00000052 0.00000018 0.00000003 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 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 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0.00020 0.00013 0.00016 -0.00029 -0.00026 -0.00026 -0.00032 -0.00029 -0.00029 -0.00036 -0.00033 -0.00033 0.00010 0.00008 -0.00004 0.00010 0.00008 -0.00004 0.00013 0.00011 0.00000 0.00028 0.00033 0.00018 0.00030 0.00035 0.00019 0.00026 0.00032 0.00016 -0.00006 -0.00011 -0.00009 0.00000 -0.00005 -0.00003 0.00002 -0.00003 -0.00002 -0.00027 -0.00030 -0.00033 -0.00028 -0.00031 -0.00034 -0.00022 -0.00025 -0.00028 0.00049 -0.00001 0.00062 0.00012 0.00002 -0.00015 -0.00012 -0.00029 -0.00052 -0.00066 0.00003 -0.00010 -0.00002 -0.00006 0.00014 0.00010 -0.00017 -0.00003 -0.00005 0.00010 0.00017 0.00002 0.00021 0.00007 -0.00053 -0.00035 -0.00057 -0.00040 0.00074 0.00064 0.00081 0.00062 0.00053 0.00069 0.00064 0.00054 0.00071 2.74473 2.81046 2.74006 2.81303 2.79739 2.65991 2.80505 2.64830 2.65068 2.81836 2.37919 2.92290 2.90058 2.09187 2.08668 2.92166 2.89878 2.09188 2.08648 2.92376 2.08896 2.09091 2.92375 2.09064 2.08868 2.09023 2.08949 2.90567 2.09287 2.09231 2.90641 2.09281 2.09214 2.08184 2.09429 2.08175 2.09389 2.70554 2.66011 2.67521 2.68495 2.06283 2.66059 2.06491 2.67397 2.80926 2.06777 2.89504 2.08696 2.08268 2.08387 2.08591 2.09035 1.98047 1.98152 2.06271 2.06730 2.02869 1.94022 1.91877 1.94274 1.87499 1.89852 1.88652 1.94012 1.91888 1.94324 1.87516 1.89789 1.88645 1.92117 1.91871 1.90361 1.93007 1.91365 1.87592 1.91898 1.90456 1.91934 1.91422 1.92983 1.87629 1.95930 1.96781 1.81729 1.84297 1.90404 1.97462 1.95446 1.97321 1.82270 1.84041 1.90296 1.97195 1.91956 1.91795 1.93410 1.90837 1.90603 1.87721 1.91951 1.91778 1.93525 1.90867 1.90453 1.87747 1.94345 1.81599 1.89878 1.96215 1.93151 1.90784 1.94503 1.81482 1.89705 1.96282 1.93162 1.90824 2.01720 2.17380 2.09213 2.01985 2.17317 2.09016 2.09426 2.10309 2.08485 2.09558 2.08810 2.09854 2.09432 2.12570 2.06312 2.09958 2.10994 2.07365 2.14010 1.95631 2.18674 1.93540 1.89598 1.80853 1.93943 1.95482 1.92487 1.93153 1.93458 1.91575 1.90206 1.88927 1.88957 1.12864 -0.95033 -3.09735 0.98259 3.10024 -1.15071 1.13590 -0.94011 -3.09059 0.97241 3.09098 -1.16088 1.23270 -2.89971 -0.77230 2.88196 -0.27118 1.24690 -2.88346 -0.76128 2.92651 -0.21805 -0.00810 -3.14097 -1.49504 0.64111 2.68785 -0.93032 -3.06059 1.16989 1.14355 -0.98672 -3.03943 -3.04980 1.10312 -0.94959 0.92321 -1.22215 2.97979 -1.17675 2.96108 0.87982 3.06834 0.92298 -1.15827 -0.93282 1.16734 -3.06176 1.14127 -3.04176 -0.98767 -3.05177 -0.95161 1.10248 0.92056 -1.22029 2.98607 -1.17958 2.96274 0.88593 3.06582 0.92497 -1.15185 0.96315 -1.13858 3.07233 3.08666 0.98494 -1.08734 -1.13100 3.05046 0.97818 0.96770 -1.13426 3.07571 -1.12661 3.05462 0.98141 3.09038 0.98843 -1.08479 -0.98087 -3.01090 1.13341 1.12664 -0.90340 -3.04227 -3.10685 1.14630 -0.99256 -0.97974 -3.00976 1.13349 1.12771 -0.90231 -3.04225 -3.10614 1.14702 -0.99292 0.01580 -3.12297 -3.11482 0.02959 3.13578 -0.05375 -0.01783 3.07583 3.12172 -0.06697 -0.02296 3.07154 -0.00051 3.13056 -3.09467 0.03640 0.00464 3.14130 -3.08957 0.04709 0.00724 -3.12953 -3.12421 0.02221 0.00411 -3.12848 3.13536 0.00277 1.14547 -0.96701 -3.05350 -0.96520 -3.07768 1.11901 -3.12674 1.04396 -1.04254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.003546 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317707e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 24 24 24 25 25 25 11 15 12 16 11 17 12 18 23 24 23 9 11 26 27 10 12 28 29 13 30 31 14 32 33 34 35 15 36 37 16 38 39 40 41 42 43 18 19 20 21 44 22 45 22 23 46 25 47 48 49 50 51 1.4525 1.4872 1.45 1.4886 1.4802 1.4076 1.4844 1.4014 1.4026 1.4914 1.259 1.5468 1.5349 1.107 1.1042 1.5461 1.534 1.107 1.1041 1.5472 1.1054 1.1065 1.5472 1.1063 1.1053 1.1061 1.1057 1.5376 1.1075 1.1072 1.538 1.1075 1.1071 1.1017 1.1082 1.1016 1.108 1.4318 1.4077 1.4157 1.4208 1.0916 1.408 1.0927 1.415 1.4867 1.0942 1.532 1.1044 1.1021 1.1028 1.1038 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 11 12 23 9 9 9 11 11 26 10 10 10 12 12 28 7 7 7 13 13 30 8 8 8 14 14 32 1 1 1 3 3 7 2 2 2 4 4 8 9 9 9 15 15 36 10 10 10 16 16 38 1 1 1 13 13 40 2 2 2 14 14 42 3 3 18 4 4 17 17 17 21 18 18 22 19 19 22 20 20 21 5 5 6 5 5 5 25 25 47 24 24 24 49 49 50 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 16 17 18 24 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 3 7 34 7 34 34 4 8 35 8 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 18 19 19 17 20 20 21 44 44 22 45 45 22 23 23 21 46 46 6 21 21 25 47 48 47 48 48 49 50 51 50 51 51 113.4754 113.5345 118.1926 118.4519 116.241 111.1676 109.9385 111.308 107.4285 108.7841 108.0841 111.1596 109.9447 111.3378 107.435 108.751 108.0815 110.078 109.9336 109.0678 110.5825 109.6463 107.4809 109.9525 109.1211 109.9714 109.6794 110.5671 107.5029 112.2634 112.7391 104.1214 105.5942 109.0973 113.1403 111.9888 113.045 104.4348 105.4481 109.029 112.99 109.9842 109.8868 110.8157 109.3417 109.2127 107.5525 109.985 109.8778 110.8794 109.3599 109.1243 107.5667 111.3485 104.0491 108.7946 112.4214 110.6682 109.3122 111.4409 103.9838 108.6942 112.4556 110.6766 109.3341 115.5753 124.5507 119.8708 115.7325 124.5103 119.7569 119.9919 120.4988 119.4533 120.0667 119.635 120.2433 119.9962 121.7964 118.2048 120.2985 120.8901 118.8108 122.6252 112.0857 125.287 110.8806 108.6317 103.6291 111.1214 112.0053 110.2861 110.6683 110.8479 109.7713 108.9734 108.2402 108.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 16 16 16 12 12 12 17 17 17 11 11 18 18 18 12 12 24 24 23 23 23 11 11 11 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 3 3 19 19 3 3 18 18 4 4 17 17 17 17 44 44 18 18 45 45 19 19 23 23 19 19 22 22 5 5 5 47 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 11 11 11 15 15 15 12 12 12 16 16 16 11 11 11 17 17 12 12 12 18 18 23 23 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 3 7 34 13 40 41 4 8 35 14 42 43 1 7 34 18 19 2 8 35 17 20 6 21 25 47 48 13 30 31 13 30 31 13 30 31 1 3 34 1 3 34 1 3 34 14 32 33 14 32 33 14 32 33 2 4 35 2 4 35 2 4 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 4 20 4 20 21 44 21 44 22 45 22 45 22 23 22 23 21 46 21 46 20 46 20 46 5 6 5 6 49 50 51 49 50 51 49 50 64.6534 -54.4597 -177.4721 56.3053 177.6342 -65.9248 65.0575 -53.8864 -177.101 55.7215 177.1005 -66.5111 70.6309 -166.1467 -44.2495 165.0961 -15.5578 71.4837 -165.1783 -43.5811 167.6217 -12.579 -0.4613 -179.9715 -85.7058 36.6803 153.9533 -53.3026 -175.3564 67.0346 65.5221 -56.5316 -174.1406 -174.7471 63.1992 -54.4098 52.8985 -70.0214 170.7252 -67.4222 169.6579 50.4045 175.8069 52.887 -66.3664 -53.4475 66.8866 -175.4244 65.3845 -174.2814 -56.5924 -174.8648 -54.5307 63.1583 52.7611 -69.9027 171.1045 -67.5667 169.7695 50.7766 175.6792 53.0154 -65.9775 55.1785 -65.2404 176.0335 176.847 56.4281 -62.2981 -64.809 174.7721 56.046 55.4289 -65.0073 176.2151 -64.5669 174.9969 56.2193 177.051 56.6147 -62.1628 -56.1962 -172.5059 64.9452 64.5514 -51.7583 -174.3072 -178.0102 65.6801 -56.8688 -56.1195 -172.4295 64.9627 64.629 -51.6809 -174.2887 -177.9561 65.734 -56.8738 0.877 -178.9324 -178.5019 1.6887 179.6657 -3.0712 -1.0145 176.2486 178.8912 -3.7995 -1.3171 175.9922 -0.0281 179.3716 -177.3199 2.0797 0.2758 179.985 -177.017 2.6922 0.405 -179.3102 -179.016 1.2688 0.2658 -179.2288 179.6758 0.1812 65.5886 -55.4423 -174.9993 -55.3374 -176.3683 64.0747 -179.1859 59.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.03393 -0.00471 0.01359 -0.04444 -0.07762 0.00148 -0.00988 -0.01526 0.00571 -0.00705 -0.02529 0.03316 -0.02098 0.00250 -0.01086 -0.07208 0.00083 -0.00030 -0.02428 0.01110 -0.02384 0.06102 0.00072 0.05163 -0.05765 -0.00055 -0.02793 -0.18484 0.01772 0.08340 0.02848 -0.18439 -0.11880 0.02656 -0.09433 0.07396 0.01626 -0.02261 -0.57918 -0.09738 0.08709 0.03449 0.21478 0.18711 0.18173 -0.05890 -0.28077 0.19655 -1.51536 0.77242 0.55449 0.25411 -0.13636 -0.36170 -0.47411 -0.42475 -0.20286 -0.15251 0.05039 0.22787 0.10270 -0.02958 0.09122 -0.20526 0.14431 -0.37352 0.01769 -0.66359 0.11476 -0.16307 -0.29460 -0.10582 0.04873 -0.11167 0.13494 0.16422 0.01210 -0.19780 0.07307 0.14149 -0.13044 -0.07356 -0.13735 -0.28337 0.20446 -0.23173 -0.11846 -0.12522 0.24827 -0.11029 0.28142 0.09689 0.18983 0.00527 0.49032 0.29790 -0.11023 0.26768 -0.03192 0.16339 0.06453 -0.21082 -0.11698 0.33603 -0.27633 -0.19131 0.12798 0.22958 0.05146 -0.30152 -0.14154 -0.14414 0.11967 -0.48844 0.11467 -0.04394 -0.00461 0.06592 -0.56180 -0.01473 -0.32161 -0.68124 -0.21118 -0.46120 -0.43747 -0.02944 0.26173 0.04287 0.19948 -0.16086 -0.20481 0.03472 0.08585 0.08174 0.17559 0.32457 -0.01298 0.22443 0.12730 0.21094 0.12016 0.04353 -0.23244 0.14293 -0.14730 -0.50263 -0.58421 0.73351 0.33000 -0.04261 0.42646 0.25822 0.23112 0.42757 -0.00560 0.01571 -0.10343 0.07007 -0.37686 -0.05227 0.28796 -0.13392 -0.24992 -0.20695 -0.08118 0.10308 0.07604 -0.14046 -0.35724 -0.53780 0.03263 -0.38542 0.61515 2.12475 -0.93265 -0.14219 0.17254 -0.08642 0.23284 0.44390 -0.40762 -0.24670 -0.22657 -0.25697 -0.02231 -0.56347 -0.11356 -0.08026 -0.09053 0.23181 0.32765 0.08457 0.06190 -0.07692 -0.05576 0.03871 -0.07056 0.00265 -0.00381 -0.02954 -0.03521 0.14154 -0.03731 0.00826 -0.05005 -0.00304 0.00374 -0.06354 0.01378 0.00215 0.01101 -0.00278 0.00073 -0.00795 -0.12970 0.00293 0.01313 0.01013 -0.00437 0.00386 -0.00826 -0.01460 -0.00535 0.00832 -0.01385 -0.01159 -0.00577 -0.00423 -0.00331 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 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 1 -3.1359 -3.9591 -0.7187 5.1015 -128.0371 -147.7916 -142.7788 -7.1874 1.0780 -4.6342 11.4987 -8.2558 -3.2430 -7.1874 1.0780 -4.6342 4.1261 -29.5502 -50.7015 -30.4060 9.0113 -29.7278 -8.2280 15.8646 -17.5113 -8.8086 -7934.2214 -4877.8990 -702.7066 -117.2112 -18.1488 -278.5592 65.0444 -30.3744 131.7487 -2468.7034 -1549.5235 -919.6902 -40.9704 16.4094 -63.6382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:25,24,10,9,14,13,8,7,22,20,16,15,19,21,18,17,12,11,23,6,5,2,1,4,3/CRV:9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:51OOOOOO1CCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s3s7;s2s4s8;s9;s10;s1s13;s2s14;s3;s4s17;s17;s18;s19;s20s21;s5s6s21;s5;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2415721 0.1348078 0.0931477 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= 290 290 290 290 290 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 16921 LenP2D= 50929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.27D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1188.96946615154 -1189.02671469452 -0.057248542978 -1189.30734804163 -0.280633347109 -1188.07756093032 1.229787111305 -1189.29117137007 -1.213610439746 -1189.43573056246 -0.144559192389 -1189.43628908271 -0.000558520251 -1189.43672677939 -0.000437696676 -1189.43679560357 -0.000068824183 -1189.43712330660 -0.000327703034 -1189.43712985514 -0.000006548540 -1189.43712642555 0.000003429592 -1189.43713199219 -0.000005566640 -1189.43713214810 -0.000000155909 -1189.43713215045 -0.000000002348 -1189.43713215197 -0.000000001522 -1189.43713215202 -0.000000000051 -1189.43713215214 -0.000000000117 -1189.43713215 18 1.184904611318e+03 -7.398575502372e+03 2.715073708008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23374325e+00 -1.55763704e+00 -2.82763384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 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 0.023084747 -0.003571550 -0.015202972 -0.006804892 0.023520323 0.010725814 -0.014293857 -0.003139064 0.000341261 -0.007544391 -0.015529608 0.000260126 -0.004789018 -0.020946759 -0.000906914 0.015010246 0.068319327 0.007508279 -0.005015723 -0.004328714 -0.013562223 -0.006789852 -0.004337850 0.013813380 -0.006893228 -0.001445345 0.005447435 -0.000545659 -0.007848500 -0.004834121 -0.008356121 0.000435889 -0.002765802 0.003505216 -0.008833228 0.005675440 0.002688551 -0.006935249 0.005536676 -0.006328503 0.001712783 -0.006971917 0.007423720 -0.002945367 0.004911454 -0.001950118 0.007337212 -0.006275514 -0.006489871 0.010291872 0.004068596 0.012627087 -0.006008482 -0.001617477 0.012195904 -0.005773748 -0.003157291 -0.003698577 0.012915335 0.003530000 0.006795739 0.005665705 -0.001312978 -0.000347142 0.010054244 0.002362135 -0.018764118 -0.048825829 -0.003885020 0.003472554 -0.007154615 0.005491177 0.001325430 0.007284341 -0.007407475 0.001739441 -0.000482217 0.000883602 0.003900032 0.001323432 -0.000373303 -0.000206826 0.001568035 -0.001349988 0.000905712 0.004761103 -0.000062575 -0.000303307 -0.000226456 -0.000845814 0.001913640 -0.000271786 -0.000915045 -0.000357218 0.002027565 0.000598028 -0.000129879 -0.000043269 0.000832575 -0.005457554 -0.001035611 -0.000625788 -0.001502617 -0.005269029 0.000859141 0.000882716 0.001569843 -0.001124923 0.000085883 0.000763442 0.001877562 0.001431696 0.001053956 0.001194943 0.001259557 0.000023568 -0.001498861 -0.002459128 -0.002468882 0.006491701 -0.000687488 -0.002497637 0.005546983 -0.001147362 -0.003590705 -0.006511535 -0.001463536 -0.001376148 -0.005831656 -0.004042933 0.003809894 0.000966937 -0.000161350 -0.000665424 -0.000449178 0.001659104 0.000007739 -0.000036594 0.002847361 0.000393342 -0.000928427 0.006184000 0.004267961 -0.000683291 -0.000330750 0.001815282 0.001483493 -0.000905991 -0.005194056 -0.001568972 0.006828674 -0.000177066 0.000298914 0.068319327 0.009226329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.45711923600 -1189.45714543556 -0.000026199560 -1189.45714483339 0.000000602167 -1189.45714566166 -0.000000828270 -1189.45714570292 -0.000000041255 -1189.45714571679 -0.000000013874 -1189.45714571821 -0.000000001423 -1189.45714571834 -0.000000000124 -1189.45714571839 -0.000000000052 -1189.45714572 9 1.183747978580e+03 -7.320686759554e+03 2.676828390801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 -18.792404 -18.789123 -18.786849 -18.772744 -18.768464 -18.742054 -10.013081 -10.004798 -10.000904 -9.967952 -9.963060 -9.945431 -9.944063 -9.940996 -9.913313 -9.904187 -9.903497 -9.902775 -9.902402 -9.901686 -9.901420 -9.900231 -9.899110 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0.179120 0.182176 0.189304 0.191422 0.191904 0.194834 0.197958 0.200883 0.201710 0.203489 0.204539 0.207498 0.210483 0.219557 0.220963 0.224155 0.230600 0.234882 0.252298 0.254502 0.258732 0.264808 0.269263 0.275367 0.279963 0.283014 0.285638 0.288089 0.290541 0.298779 0.302429 0.307459 0.310811 0.314976 0.316562 0.324429 0.329073 0.333569 0.340264 0.355088 0.359029 0.360515 0.368280 0.369138 0.371631 0.374963 0.380901 0.388595 0.392689 0.399094 0.405614 0.407729 0.412906 0.420672 0.424458 0.426089 0.429795 0.433953 0.436660 0.446948 0.452030 0.459603 0.473621 0.475771 0.483238 0.492364 0.497116 0.503610 0.521559 0.533098 0.541525 0.560066 0.573519 0.577378 0.590906 0.606290 0.619442 0.642882 0.651569 0.668795 0.676704 0.702519 0.714245 0.732140 0.740544 0.764379 0.785956 0.798845 0.826799 0.832351 0.848567 0.853387 0.859270 0.876746 0.881477 0.889386 0.897736 0.909329 0.915894 0.924280 0.936842 0.941753 0.962341 0.964697 0.970502 0.975325 0.983942 1.004323 1.005437 1.015244 1.022776 1.033833 1.035854 1.059343 1.066827 1.086538 1.091515 1.096015 1.100258 1.105646 1.109672 1.116394 1.124727 1.138979 1.145945 1.158602 1.166265 1.166846 1.187007 1.189208 1.197109 1.204720 1.214228 1.241587 1.259405 1.264136 1.277111 1.289163 1.348661 1.352518 1.403918 1.428151 1.436809 1.442338 1.514227 1.690976 1.701844 1.716518 1.773133 1.872458 1.921580 22.285040 22.439218 22.444718 22.500486 22.506641 22.535875 22.541178 22.575032 22.585551 22.588696 22.622560 22.643850 22.647867 22.651442 22.660580 22.662641 22.695555 22.736639 22.798346 41.522963 41.527450 41.533066 41.573514 41.595575 41.616382 29.115237 29.115812 29.115388 29.117140 29.117140 29.117216 15.956048 15.960702 15.960812 15.955522 15.955059 15.959728 15.959125 15.959121 15.953178 15.956281 15.953889 15.954045 15.952778 15.956334 15.957737 15.958233 15.957746 15.958248 15.956887 2.452111 2.408108 2.414007 2.577215 2.677168 2.804247 1.596991 1.486189 1.474687 1.602437 1.596108 1.567820 1.667109 1.732818 1.684131 1.641470 1.526461 1.617975 1.574623 1.535473 1.598135 1.563221 1.400677 1.523300 1.438457 1.498485 1.325316 1.244432 1.550639 1.401099 1.324394 1.277327 1.302271 1.131581 1.395698 1.426026 1.440658 1.253625 1.260383 1.686895 1.364641 1.584932 1.337523 1.302286 1.343725 1.411286 1.420540 1.456663 1.382717 1.505264 1.722328 1.448505 1.516393 1.699903 1.784053 1.205118 1.342082 1.427576 1.723141 1.869595 1.543638 2.015827 2.141336 2.326526 2.282634 2.265249 2.222785 1.777075 1.891474 1.927453 1.546912 2.071312 2.188587 2.043594 2.034303 2.200262 2.017665 1.339424 1.210514 1.142983 1.178852 1.132538 1.315575 1.294047 1.445680 1.198154 1.398957 1.617303 1.612633 1.525592 1.300709 1.785037 1.723802 1.545528 1.568500 1.576127 1.496605 0.983475 1.622600 1.398986 1.314866 1.624462 1.499741 1.340810 1.382150 1.358056 1.522088 1.434129 1.433215 1.459429 1.401074 1.615465 1.539693 1.608405 1.540762 1.347043 1.360254 1.490927 1.489166 1.782259 1.735866 1.164727 1.394333 1.611493 1.452168 1.469566 1.501558 1.558880 1.667156 1.616981 1.480875 1.739534 1.662284 1.490042 1.714693 1.691664 1.999651 1.586198 1.796376 1.475844 1.535071 1.526486 1.619063 1.849545 1.584645 1.657566 1.732932 1.998334 1.848390 2.198064 2.243498 2.085507 2.166565 2.435711 1.958366 2.366336 2.224499 2.305845 2.058326 2.112305 1.840265 2.302791 2.143389 2.210489 2.092543 1.893809 1.812995 2.134631 2.102325 1.916979 2.071792 2.127554 1.995999 2.063387 1.821433 2.129564 2.068628 3.207842 2.094096 2.211458 2.081235 2.221856 2.084042 2.624367 2.637251 2.600662 2.499492 2.503642 2.619905 2.620954 2.618568 2.773677 2.906830 2.870973 2.960863 2.810518 2.751208 2.774468 2.844234 2.918142 2.904615 2.869429 2.903059 2.875602 2.927110 2.939653 2.962980 2.938404 2.842724 2.914848 2.887641 2.817418 2.894263 2.805627 2.816293 2.830725 2.622601 2.727174 2.626306 2.688361 2.616525 2.677446 2.725049 2.871243 2.895576 2.824682 2.787163 2.855136 2.883150 2.917443 3.061726 2.922883 2.834426 2.894045 3.041521 2.774321 2.830913 2.752159 2.817827 2.718258 2.758155 3.003337 3.258055 2.989258 3.157909 3.152342 5.190207 5.113042 5.263761 5.368612 5.368900 5.484571 57.409102 57.407552 57.408439 57.406271 57.407823 57.409206 57.409535 57.405944 57.402294 57.401729 57.380663 57.404431 57.389116 57.390308 57.371237 57.371185 57.394798 57.400046 57.384197 105.844876 105.844948 105.847222 105.840469 105.842924 105.840811 1.183747978580D+03 PT8149.900S 2018-03-28T13:07:21.000+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 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 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 1.13229 0.85942 0.94064 0.88352 1.10380 1.26751 1.08298 0.28878 0.42762 0.24522 1.13229 0.85943 0.94043 0.88144 1.30701 1.12598 1.02300 0.46228 0.31789 0.18019 1.13226 0.85938 0.93789 0.90966 1.24581 1.00422 1.21040 0.38656 0.18369 0.39056 1.13226 0.85935 0.93973 0.90337 0.98758 1.22279 1.25034 0.14954 0.36437 0.43174 1.13232 0.85934 0.94463 0.88855 0.99885 1.18976 1.25836 0.17599 0.36256 0.47426 1.13242 0.85925 0.96900 0.83792 1.28074 1.10155 1.03597 0.40630 0.23666 0.37770 1.17424 0.81418 0.72471 0.62927 0.90802 0.87957 0.89389 0.17563 0.09458 0.13915 1.17424 0.81418 0.72436 0.63319 0.88882 0.90219 0.89156 0.12163 0.16601 0.12476 1.17426 0.81429 0.72314 0.61823 0.87854 0.91044 0.88007 0.10853 0.19007 0.11720 1.17426 0.81429 0.72313 0.61829 0.92109 0.88219 0.86615 0.20655 0.11885 0.08969 1.17456 0.81396 0.76576 0.53117 0.76666 0.85705 0.86613 0.07203 0.07933 0.13147 1.17455 0.81395 0.76615 0.53024 0.81225 0.79149 0.88703 0.06728 0.09061 0.13330 1.17425 0.81427 0.72461 0.61017 0.87458 0.87992 0.92251 0.07304 0.11482 0.19878 1.17425 0.81427 0.72456 0.61067 0.88175 0.87704 0.91908 0.11820 0.07436 0.19329 1.17439 0.81417 0.74804 0.60132 0.96464 0.87033 0.76128 0.19716 0.08804 0.08983 1.17440 0.81417 0.74845 0.60135 0.90719 0.96318 0.72482 0.11080 0.19434 0.07170 1.17432 0.81383 0.76663 0.30189 0.95292 0.77570 0.84876 0.02027 -0.03742 0.20689 1.17436 0.81384 0.77391 0.30012 0.78913 0.95035 0.82828 -0.04943 0.05781 0.19541 1.17429 0.81386 0.74570 0.59123 0.93737 0.94307 0.76792 0.14000 0.05875 0.23446 1.17428 0.81404 0.74739 0.52932 0.95109 0.91413 0.79288 0.02492 0.07864 0.26561 1.17427 0.81383 0.74847 0.46707 0.89453 0.92623 0.82105 -0.06326 -0.26942 0.23103 1.17435 0.81395 0.74863 0.58395 0.91975 0.95254 0.75324 0.07174 0.16524 0.22584 1.17451 0.81375 0.80317 0.21270 0.90894 0.83823 0.74664 0.07094 0.10418 0.15998 1.17442 0.81419 0.75227 0.58771 0.67988 0.97050 0.93670 0.06014 0.17307 0.10604 1.17420 0.81438 0.72813 0.66800 0.92772 0.93553 0.87101 0.22072 0.22685 0.12426 0.51188 0.28383 0.50840 0.26502 0.51162 0.28208 0.50750 0.26105 0.51582 0.26387 0.51060 0.26493 0.51062 0.26531 0.51551 0.26125 0.51697 0.23796 0.51670 0.23256 0.51202 0.27977 0.51242 0.28375 0.51178 0.27837 0.51208 0.28201 0.51706 0.26423 0.51463 0.27241 0.51669 0.26299 0.51507 0.27093 0.50011 0.16462 0.50986 0.18827 0.51194 0.22359 0.51141 0.26444 0.51587 0.26957 0.50862 0.23240 0.51075 0.26116 0.51188 0.26978 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 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 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 -0.231790 -0.229942 -0.260440 -0.241083 -0.284626 -0.237501 -0.433246 -0.440933 -0.414751 -0.414482 -0.058126 -0.066865 -0.386952 -0.387468 -0.309209 -0.310390 0.176210 0.166215 -0.406657 -0.292289 0.256211 -0.409229 0.166969 -0.254910 -0.690800 0.204289 0.226579 0.206302 0.231454 0.220311 0.224465 0.224071 0.223245 0.245070 0.250741 0.208210 0.203829 0.209851 0.205910 0.218717 0.212960 0.220322 0.214003 0.335275 0.301875 0.264471 0.224157 0.214564 0.258987 0.228084 0.218340 0.00000 -18.74205 -10.01308 -10.00480 -10.00090 -9.96795 -9.96306 -9.94543 -9.94406 -9.94100 -9.91331 -9.90419 -9.90350 -9.90278 -9.90240 -9.90169 -9.90142 -9.90023 -9.89911 -9.89828 -9.88460 -0.98871 -0.98825 -0.97693 -0.93122 -0.92148 -0.91135 -0.77800 -0.73167 -0.72860 -0.71203 -0.69951 -0.69478 -0.67206 -0.66575 -0.60525 -0.59187 -0.58519 -0.58342 -0.58014 -0.55575 -0.54350 -0.51378 -0.50545 -0.48552 -0.47949 -0.46474 -0.45427 -0.45112 -0.44496 -0.43064 -0.41884 -0.41396 -0.40727 -0.40368 -0.39706 -0.39094 -0.38977 -0.38687 -0.38362 -0.37959 -0.37198 -0.36098 -0.36066 -0.35262 -0.34437 -0.33850 -0.33535 -0.33434 -0.33275 -0.32978 -0.32290 -0.31500 -0.30800 -0.30508 -0.30187 -0.29685 -0.29135 -0.28830 -0.28188 -0.28034 -0.27492 -0.25731 -0.25008 -0.24097 -0.22173 -0.21806 -0.21323 -0.21285 -0.18680 -0.06846 -0.02895 0.02076 0.04074 0.05579 0.05886 0.06695 0.07907 0.09741 0.10075 0.10451 0.10605 0.10882 0.10954 0.11073 0.11236 0.11371 0.11753 0.12223 0.12917 0.13084 0.13411 0.14111 0.14387 0.15049 0.15323 0.15939 0.16476 0.16555 0.16633 0.16935 0.17427 0.17912 0.18218 0.18930 0.19142 0.19190 0.19483 0.19796 0.20088 0.20171 0.20349 0.20454 0.20750 0.21048 0.21956 0.22096 0.22415 0.23060 0.23488 0.25230 0.25450 0.25873 0.26481 0.26926 0.27537 0.27996 0.28301 0.28564 0.28809 0.29054 0.29878 0.30243 0.30746 0.31081 0.31498 0.31656 0.32443 0.32907 0.33357 0.34026 0.35509 0.35903 0.36052 0.36828 0.36914 0.37163 0.37496 0.38090 0.38860 0.39269 0.39909 0.40561 0.40773 0.41291 0.42067 0.42446 0.42609 0.42980 0.43395 0.43666 0.44695 0.45203 0.45960 0.47362 0.47577 0.48324 0.49236 0.49712 0.50361 0.52156 0.53310 0.54152 0.56007 0.57352 0.57738 0.59091 0.60629 0.61944 0.64288 0.65157 0.66879 0.67670 0.70252 0.71425 0.73214 0.74054 0.76438 0.78596 0.79884 0.82680 0.83235 0.84857 0.85339 0.85927 0.87675 0.88148 0.88939 0.89774 0.90933 0.91589 0.92428 0.93684 0.94175 0.96234 0.96470 0.97050 0.97533 0.98394 1.00432 1.00544 1.01524 1.02278 1.03383 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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 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 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 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 1.13240 0.85934 0.94689 0.90299 1.11699 1.25440 1.03987 0.34746 0.41537 0.22279 1.13240 0.85934 0.94678 0.90214 1.28148 1.11509 1.01531 0.43737 0.34627 0.20177 1.13234 0.85931 0.94204 0.92088 1.18577 0.99029 1.25334 0.35296 0.20001 0.43125 1.13234 0.85930 0.94331 0.91839 0.97485 1.19653 1.25694 0.17457 0.36180 0.43969 1.13240 0.85929 0.94874 0.90370 0.98739 1.17442 1.25347 0.18767 0.36939 0.47337 1.13252 0.85918 0.97292 0.85921 1.28388 1.06011 1.03444 0.43060 0.24747 0.38796 1.17426 0.81419 0.72422 0.63858 0.90708 0.87613 0.89188 0.16045 0.09613 0.14750 1.17425 0.81419 0.72422 0.63927 0.88161 0.90173 0.89282 0.10901 0.15375 0.14104 1.17428 0.81429 0.72301 0.62396 0.88351 0.90941 0.86732 0.13104 0.18872 0.09335 1.17428 0.81429 0.72294 0.62444 0.91770 0.88250 0.86084 0.19907 0.13105 0.08246 1.17461 0.81394 0.76320 0.55046 0.78321 0.84690 0.83671 0.10118 0.08287 0.11385 1.17460 0.81393 0.76329 0.55195 0.81739 0.79768 0.85216 0.07468 0.10373 0.12202 1.17428 0.81428 0.72504 0.61190 0.88228 0.87820 0.90546 0.10696 0.11890 0.16903 1.17428 0.81428 0.72499 0.61224 0.87985 0.87779 0.90854 0.12202 0.09650 0.17607 1.17443 0.81417 0.74621 0.61479 0.94299 0.86638 0.76958 0.18432 0.10112 0.09491 1.17443 0.81417 0.74639 0.61579 0.89214 0.94081 0.74515 0.11617 0.17821 0.08728 1.17438 0.81388 0.76633 0.32990 0.94417 0.76554 0.84302 0.00207 -0.04849 0.19671 1.17441 0.81389 0.77198 0.33769 0.77352 0.93863 0.82865 -0.06507 0.02605 0.19298 1.17431 0.81392 0.74572 0.59419 0.92717 0.93575 0.77406 0.14426 0.07447 0.24851 1.17431 0.81407 0.74785 0.53939 0.94508 0.90383 0.79263 0.04897 0.07643 0.27051 1.17430 0.81387 0.74813 0.48219 0.88751 0.91659 0.81873 -0.08053 -0.24756 0.22733 1.17437 0.81397 0.74943 0.58851 0.91054 0.94862 0.75288 0.06448 0.16419 0.22359 1.17461 0.81378 0.80168 0.25833 0.89055 0.82391 0.73340 0.06789 0.09339 0.17246 1.17444 0.81420 0.75061 0.60159 0.67350 0.96598 0.93372 0.06172 0.17145 0.10958 1.17423 0.81440 0.72808 0.67295 0.91884 0.93034 0.86727 0.20896 0.22596 0.12697 0.51098 0.28302 0.51068 0.26680 0.51089 0.28207 0.51053 0.26499 0.51552 0.26627 0.51129 0.26099 0.51121 0.25952 0.51545 0.26481 0.51785 0.23537 0.51799 0.23364 0.51229 0.27935 0.51172 0.28519 0.51225 0.27865 0.51162 0.28374 0.51712 0.26329 0.51293 0.27464 0.51703 0.26243 0.51297 0.27315 0.50635 0.15948 0.51167 0.19082 0.51039 0.22138 0.51027 0.25790 0.51631 0.26404 0.50824 0.23977 0.50882 0.26625 0.50755 0.27900 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 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 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 -0.238486 -0.237956 -0.268201 -0.257728 -0.289842 -0.268285 -0.430414 -0.431906 -0.408904 -0.409570 -0.066928 -0.071422 -0.386339 -0.386573 -0.308890 -0.310514 0.212489 0.207276 -0.432353 -0.313078 0.259447 -0.390578 0.170002 -0.256798 -0.667988 0.206001 0.222517 0.207046 0.224483 0.218209 0.227715 0.229263 0.219745 0.246780 0.248376 0.208365 0.203094 0.209098 0.204637 0.219585 0.212432 0.220538 0.213877 0.334176 0.297518 0.268233 0.231825 0.219652 0.251987 0.224936 0.213449 0.00000 -1.15542519e+00 -1.62795149e+00 -2.50289678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9368 -4.1378 -0.6362 5.1138 -127.8261 -149.2211 -141.4842 -5.1928 -1.5670 -3.5951 11.6844 -9.7106 -1.9737 -5.1928 -1.5670 -3.5951 14.9402 -41.7292 -45.6714 -32.5490 15.0265 -32.4921 -12.8440 9.6864 -15.8870 -8.8407 -8131.5957 -5040.0627 -761.6778 -176.1397 39.2032 -388.2488 26.6048 51.2511 80.5541 -2585.2338 -1605.1434 -930.9547 -48.5607 16.3235 -120.9563 0 -1189.4571457 4.714E-9 2.075E-5 8.6870396,-7.2196147,-1.4674249,-3.8607018,-1.1650526,-2.6728584 C01 [X(C19H26O6)] -1.1554252 -1.6279515 -0.2502897 @ -0.000036892 0.000028248 -0.000020531 0.000023015 -0.000017226 -0.000002779 -0.000040057 0.000020942 0.000009036 0.000002753 -0.000034725 0.000039032 0.000034976 -0.000029881 0.000014407 0.000028243 0.000043194 -0.000002312 -0.000012996 -0.000021299 0.000008083 -0.000017965 -0.000009552 -0.000004752 0.000004426 0.000009603 -0.000008656 0.000004501 0.000000601 0.000026269 0.000085868 -0.000055811 0.000031616 -0.000023038 0.000026214 -0.000026504 0.000008748 -0.000012435 -0.000005983 -0.000023723 -0.000018170 0.000010363 0.000000957 0.000000507 -0.000007613 -0.000010358 -0.000003638 0.000017334 -0.000014808 0.000018465 -0.000001516 0.000023368 0.000016952 -0.000039984 0.000004484 0.000016854 -0.000011654 0.000016142 -0.000014357 0.000018566 0.000061193 0.000015437 0.000000497 -0.000033217 0.000006182 -0.000003532 -0.000121074 -0.000040227 -0.000036461 -0.000014185 0.000026918 -0.000023175 -0.000009322 0.000035973 -0.000040445 0.000002791 -0.000001858 0.000016564 0.000002986 0.000003171 0.000005004 0.000002059 -0.000005354 -0.000002249 0.000014492 -0.000002310 0.000010916 0.000004438 0.000000855 0.000008554 0.000011162 -0.000000875 0.000009561 0.000000975 -0.000004019 0.000003862 0.000006391 -0.000009475 0.000013831 -0.000007872 0.000004332 0.000003872 -0.000003951 -0.000000373 0.000002799 0.000004675 0.000008935 0.000010002 0.000012177 0.000012315 0.000007017 0.000005016 -0.000008412 0.000008508 0.000001981 -0.000004729 0.000011279 0.000010107 0.000008314 -0.000000257 0.000007107 0.000005721 -0.000000340 0.000000739 -0.000003855 0.000006591 -0.000000927 -0.000011805 0.000004876 0.000001253 -0.000001309 0.000001070 0.000005362 0.000005097 -0.000008292 -0.000003502 0.000000481 -0.000007633 -0.000006735 0.000008388 -0.000014333 -0.000006442 -0.000000045 -0.000015016 0.000000927 -0.000008286 -0.000002739 -0.000001953 0.000004376 -0.000000799 -0.000004295 -0.000008047 -0.000011954 324.1996999999998 AuxInfo=1/0/N:25,24,10,9,14,13,8,7,22,20,16,15,19,21,18,17,12,11,23,6,5,2,1,4,3/CRV:9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:51OOOOOO1CCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s3s7;s2s4s8;s9;s10;s1s13;s2s14;s3;s4s17;s17;s18;s19;s20s21;s5s6s21;s5;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000285868 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,10,9,14,13,8,7,22,20,16,15,19,21,18,17,12,11,23,6,5,2,1,4,3/CRV:9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:51OOOOOO1CCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s3s7;s2s4s8;s9;s10;s1s13;s2s14;s3;s4s17;s17;s18;s19;s20s21;s5s6s21;s5;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1517.inp" -scrdir="/scratch/" chk=000285868-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 000285868 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 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000770 0.000153 0.065497 0.024143 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.031597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.6532042587 302 704 302 94 94 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 51 51 51 1.00e+00 60 F C19H26O6 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 0 324.1996999999998 AuxInfo=1/0/N:25,24,10,9,14,13,8,7,22,20,16,15,19,21,18,17,12,11,23,6,5,2,1,4,3/CRV:9.3,10.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:51OOOOOO1CCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s3s7;s2s4s8;s9;s10;s1s13;s2s14;s3;s4s17;s17;s18;s19;s20s21;s5s6s21;s5;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2415721 0.1348078 0.0931477 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= 20503 NPrTT= 103888 LenC2= 16921 LenP2D= 50929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.27D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1189.00068922503 -1189.00504857408 -0.004359349052 -1189.27358855861 -0.268539984525 -1188.27298520305 1.000603355556 -1189.35933672652 -1.086351523468 -1189.45286274839 -0.093526021870 -1189.45677054672 -0.003907798325 -1189.45712672150 -0.000356174788 -1189.45725256299 -0.000125841482 -1189.45726702327 -0.000014460284 -1189.45671606348 0.000550959792 -1189.45672329216 -0.000007228678 -1189.45672022788 0.000003064280 -1189.45672392898 -0.000003701106 -1189.45672408392 -0.000000154933 -1189.45672408768 -0.000000003764 -1189.45672408865 -0.000000000973 -1189.45672408866 -0.000000000008 -1189.45672408874 -0.000000000082 -1189.45672409 19 1.183750046460e+03 -7.320689173568e+03 2.676829198761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652368 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= 690000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.22D+02 1.55D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.10D+02 3.26D+00. 153 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.05D-01 5.82D-02. 153 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.46D-04 9.76D-04. 87 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.34D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 3.32D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.51D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.315 -8.303 238.161 0.423 6.623 161.761 489.859 -22.013 425.071 3.995 33.486 262.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9125.800S 2018-03-28T13:45:36.000+02:00 -18.79240 -18.78913 -18.78684 -18.77271 -18.76841 -18.74205 -10.01308 -10.00478 -10.00087 -9.96795 -9.96307 -9.94543 -9.94404 -9.94096 -9.91330 -9.90417 -9.90349 -9.90277 -9.90240 -9.90166 -9.90141 -9.90022 -9.89909 -9.89826 -9.88460 -0.98871 -0.98825 -0.97692 -0.93120 -0.92146 -0.91135 -0.77799 -0.73166 -0.72859 -0.71203 -0.69952 -0.69478 -0.67206 -0.66575 -0.60525 -0.59186 -0.58519 -0.58342 -0.58014 -0.55575 -0.54350 -0.51377 -0.50544 -0.48551 -0.47948 -0.46473 -0.45423 -0.45105 -0.44496 -0.43064 -0.41882 -0.41393 -0.40727 -0.40368 -0.39706 -0.39094 -0.38977 -0.38687 -0.38362 -0.37959 -0.37199 -0.36098 -0.36067 -0.35262 -0.34437 -0.33850 -0.33536 -0.33434 -0.33276 -0.32979 -0.32290 -0.31501 -0.30800 -0.30508 -0.30187 -0.29686 -0.29135 -0.28830 -0.28188 -0.28035 -0.27492 -0.25730 -0.25007 -0.24097 -0.22173 -0.21805 -0.21323 -0.21284 -0.18680 -0.06846 -0.02895 0.02075 0.04075 0.05584 0.05890 0.06695 0.07908 0.09741 0.10076 0.10453 0.10606 0.10882 0.10954 0.11073 0.11236 0.11371 0.11753 0.12224 0.12918 0.13084 0.13413 0.14111 0.14386 0.15050 0.15325 0.15939 0.16475 0.16554 0.16633 0.16936 0.17428 0.17913 0.18218 0.18931 0.19143 0.19191 0.19484 0.19796 0.20087 0.20171 0.20349 0.20455 0.20749 0.21048 0.21955 0.22097 0.22414 0.23058 0.23487 0.25229 0.25450 0.25873 0.26481 0.26925 0.27536 0.27995 0.28302 0.28564 0.28809 0.29055 0.29877 0.30245 0.30747 0.31080 0.31499 0.31657 0.32442 0.32912 0.33359 0.34028 0.35513 0.35906 0.36054 0.36829 0.36918 0.37167 0.37504 0.38092 0.38862 0.39269 0.39910 0.40569 0.40782 0.41292 0.42081 0.42450 0.42613 0.42982 0.43403 0.43668 0.44693 0.45204 0.45962 0.47362 0.47577 0.48325 0.49238 0.49713 0.50361 0.52154 0.53310 0.54154 0.56009 0.57355 0.57737 0.59097 0.60640 0.61945 0.64287 0.65161 0.66885 0.67686 0.70258 0.71436 0.73214 0.74056 0.76441 0.78602 0.79888 0.82678 0.83235 0.84861 0.85351 0.85935 0.87683 0.88148 0.88944 0.89774 0.90932 0.91589 0.92428 0.93683 0.94173 0.96233 0.96467 0.97050 0.97531 0.98391 1.00432 1.00543 1.01524 1.02277 1.03383 1.03584 1.05932 1.06682 1.08654 1.09152 1.09601 1.10025 1.10565 1.10967 1.11641 1.12477 1.13899 1.14597 1.15862 1.16634 1.16686 1.18702 1.18922 1.19712 1.20472 1.21421 1.24159 1.25940 1.26412 1.27713 1.28916 1.34867 1.35254 1.40394 1.42818 1.43679 1.44239 1.51427 1.69097 1.70184 1.71651 1.77311 1.87250 1.92162 22.28504 22.43924 22.44475 22.50049 22.50664 22.53589 22.54120 22.57504 22.58557 22.58872 22.62256 22.64386 22.64788 22.65146 22.66059 22.66266 22.69556 22.73664 22.79835 41.52299 41.52748 41.53308 41.57351 41.59559 41.61639 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 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 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 -0.238793 -0.238230 -0.268417 -0.257870 -0.289822 -0.268251 -0.430644 -0.431864 -0.409031 -0.409886 -0.065696 -0.070789 -0.386466 -0.386569 -0.308517 -0.310191 0.212252 0.207284 -0.432427 -0.312973 0.259518 -0.390568 0.169918 -0.256860 -0.667991 0.205922 0.222503 0.206944 0.224446 0.218219 0.227649 0.229268 0.219774 0.246701 0.248393 0.208336 0.203102 0.209071 0.204630 0.219558 0.212250 0.220504 0.213728 0.334238 0.297498 0.268227 0.231856 0.219670 0.252003 0.224941 0.213451 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 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 -0.238793 -0.238230 -0.268417 -0.257870 -0.289822 -0.268251 -0.002219 -0.000474 0.036837 0.039156 0.181005 0.177604 0.024972 0.027132 0.123291 0.124041 0.212252 0.207284 -0.098189 -0.015476 0.259518 -0.122341 0.169918 0.194666 0.022404 0.00000 -1.32514745e+00 1.47904626e+00 3.22664717e-01 3.06315265e+02 -8.30342893e+00 2.38161257e+02 4.23077024e-01 6.62304316e+00 1.61760617e+02 -43.4872 -42.1389 -6.1107 -0.0007 0.0004 0.0005 1.4460 14.1442 23.4789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.5849 -32.8111 23.3530 33.6883 44.2491 49.3363 61.3197 74.1163 87.0689 101.1588 109.2514 143.8846 151.0549 176.3586 185.0794 205.9490 219.8633 236.0513 256.7775 293.3016 308.4826 313.7854 336.2413 347.2207 366.5798 378.4719 411.2900 421.5534 434.5987 462.4304 472.5730 481.8407 499.7593 520.2217 537.5820 566.1424 616.5479 625.6427 648.8708 678.4326 710.9591 730.3494 745.5139 764.2806 772.2134 774.5255 795.3079 814.3502 819.9538 830.8380 836.6661 845.0212 847.4235 862.0033 871.7890 876.1818 884.3042 918.4167 930.9555 933.1179 935.1918 964.7928 1007.9903 1010.4143 1011.3342 1018.1709 1018.8236 1050.7876 1052.6296 1068.0975 1095.8511 1101.7567 1104.8143 1109.0837 1117.2175 1119.5545 1156.2738 1169.9464 1172.1335 1177.4887 1183.7869 1187.7230 1226.8589 1250.8510 1251.6389 1256.8514 1269.6925 1270.2176 1280.3225 1286.9251 1309.1483 1311.9631 1332.0135 1334.7779 1342.5632 1343.1460 1347.7236 1348.0716 1353.7630 1354.1323 1357.7382 1365.4203 1365.5569 1388.8425 1389.2409 1410.9357 1446.2344 1446.3935 1456.4011 1456.5727 1457.2809 1460.4947 1462.7873 1463.1317 1472.9551 1476.3595 1485.1636 1497.1952 1576.8290 1602.4136 1615.7491 2985.2787 2985.5146 2988.3332 2990.8810 2992.7000 2997.7315 2999.2499 3001.6232 3003.2737 3025.8036 3028.8324 3032.3610 3044.9121 3045.8817 3059.6479 3061.2675 3073.6775 3075.4970 3085.7306 3090.5348 3090.7494 3092.4002 3116.2970 3158.5101 3179.0649 3192.0054 3.8023 3.9891 4.2718 3.8738 3.8096 4.6447 4.0307 4.0929 4.1452 4.5573 3.6170 3.6399 3.5324 3.6247 3.2770 2.5044 2.0932 3.0467 2.3295 2.9260 2.8449 2.7384 3.0073 2.5539 2.8684 4.2622 3.9753 4.0053 3.8177 3.4593 3.8308 3.6914 3.4524 2.5586 3.1908 5.4037 5.0730 6.0327 3.6785 3.6113 5.2361 3.4513 4.0806 3.9763 4.2590 3.3651 2.0034 1.4488 1.8889 2.7517 1.5423 2.8442 2.8894 2.3729 2.7938 2.7182 3.0414 1.5981 1.5370 1.6248 3.2096 1.3524 2.6473 2.5989 2.7073 2.5806 2.6239 1.9114 1.9040 3.4546 2.1490 2.0126 1.9787 2.2745 2.0883 2.4095 1.6798 1.3590 1.2897 1.4649 1.4606 1.5845 2.2821 1.2579 1.2531 3.2882 1.2072 1.2112 1.1257 1.4655 1.3534 1.4541 1.2011 1.2332 1.3759 1.3765 1.5090 1.5196 1.4020 1.3991 1.3189 1.2727 1.2780 2.7690 1.5777 5.4995 1.0894 1.0896 1.1003 1.0917 1.0881 1.0850 1.0845 1.0442 1.0902 1.0927 1.0556 2.8685 8.2530 6.5266 9.9460 1.0599 1.0600 1.0659 1.0361 1.0658 1.0606 1.0604 1.0646 1.0644 1.0592 1.0865 1.0868 1.1002 1.1000 1.1010 1.1011 1.1022 1.1021 1.0975 1.1035 1.1013 1.1017 1.1054 1.0888 1.0960 1.0920 0.0041 0.0025 0.0014 0.0026 0.0044 0.0067 0.0089 0.0132 0.0185 0.0275 0.0254 0.0444 0.0475 0.0664 0.0661 0.0626 0.0596 0.1000 0.0905 0.1483 0.1595 0.1589 0.2003 0.1814 0.2271 0.3597 0.3962 0.4194 0.4248 0.4358 0.5041 0.5050 0.5080 0.4080 0.5433 1.0204 1.1362 1.3913 0.9125 0.9793 1.5594 1.0847 1.3362 1.3685 1.4963 1.1894 0.7466 0.5661 0.7482 1.1191 0.6361 1.1966 1.2225 1.0388 1.2510 1.2295 1.4013 0.7942 0.7848 0.8335 1.6539 0.7417 1.5847 1.5633 1.6315 1.5762 1.6047 1.2435 1.2430 2.3220 1.5205 1.4394 1.4230 1.6484 1.5357 1.7793 1.3232 1.0960 1.0440 1.1967 1.2060 1.3170 2.0239 1.1596 1.1567 3.0604 1.1466 1.1514 1.0872 1.4301 1.3667 1.4746 1.2556 1.2945 1.4612 1.4631 1.6149 1.6271 1.5139 1.5116 1.4325 1.3980 1.4042 3.1469 1.7941 6.4504 1.3425 1.3430 1.3751 1.3646 1.3614 1.3635 1.3672 1.3171 1.3936 1.4032 1.3718 3.7885 12.0902 9.8738 15.2983 5.5653 5.5664 5.6080 5.4608 5.6239 5.6153 5.6204 5.6516 5.6566 5.7138 5.8724 5.8880 6.0099 6.0125 6.0728 6.0797 6.1351 6.1421 6.1569 6.2097 6.1985 6.2074 6.3248 6.3998 6.5262 6.5554 0.0317 0.4970 0.7818 0.0741 0.2243 0.7411 0.5005 1.2448 0.1460 2.5245 2.0115 2.5951 3.6420 1.5947 11.0559 0.7917 3.8200 2.4716 5.2048 0.1628 4.0483 19.9377 0.2709 7.5739 1.6652 3.6784 8.3084 12.5002 2.6314 1.0672 6.6414 0.1273 2.9999 8.3821 7.9031 0.0129 14.1551 19.4288 5.4733 9.0884 19.2258 1.1395 14.7425 24.5117 43.3407 2.0235 74.1748 2.1895 11.1495 0.9465 24.5790 15.7099 34.0003 91.1873 135.0883 51.4155 260.7900 68.2429 47.5476 1.8732 118.6653 1.8193 130.1857 77.3630 68.4529 33.0673 44.4947 11.0569 14.5332 228.1014 58.1273 82.4405 7.6393 259.7895 0.6777 49.1869 26.2964 46.6702 0.7680 83.7487 40.5693 37.0797 19.6711 25.7735 26.8275 569.1404 8.8176 9.3657 1.6690 37.2189 6.4060 11.7536 18.1308 8.4465 0.5308 0.6002 12.9147 0.5732 0.2606 0.8143 18.4541 2.7632 0.5060 9.7082 21.8067 28.2072 16.2352 2.4644 40.6200 13.2137 10.7551 8.9910 8.5839 14.0214 12.9319 18.7074 21.7537 135.7501 100.5338 143.8116 157.4288 50.8650 27.1361 31.1515 25.8511 31.5024 26.1205 31.8546 17.9108 17.1055 38.1524 45.0732 44.8038 28.2900 28.2129 50.2610 53.3464 43.0597 37.5534 42.6793 2.9250 39.0478 37.2415 31.4821 0.3143 1.0701 4.3877 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 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 0.03 -0.03 0.09 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