Gaussian 09 GINC-KIMIK2024 CBGUSER 000281040 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.24969999999973 0 1 AuxInfo=1/0/N:28,27,26,23,24,25,21,22,19,20,16,17,10,11,14,15,13,12,9,18,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.2,23.2,26.1/rA:52OOO1NNN2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s5;s6s8;s4;s4;s8;s9;s1s10;s1s11;s12;s12;s2s3s5;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s2;s27;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27380.inp" -scrdir="/scratch/" chk=000281040.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281040 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 28 14 15 18 27 18 8 10 11 7 8 18 7 9 9 12 13 29 14 30 31 15 32 33 16 17 19 20 34 35 36 37 21 38 22 39 24 40 25 41 23 42 23 43 44 26 45 26 46 47 28 48 49 50 51 52 1.4438 1.4397 1.3689 1.4701 1.2131 1.4734 1.501 1.501 1.3929 1.5601 1.4142 1.2378 1.5083 1.5967 1.5208 1.5065 1.1262 1.5352 1.1166 1.1106 1.539 1.1111 1.1129 1.3999 1.4081 1.4022 1.4044 1.1036 1.1047 1.1042 1.1048 1.4001 1.0892 1.3948 1.0919 1.398 1.0898 1.3969 1.0886 1.396 1.089 1.3997 1.0888 1.0886 1.398 1.0891 1.3988 1.0888 1.0883 1.5122 1.104 1.1071 1.0981 1.1014 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 8 8 10 7 7 8 7 5 4 4 4 5 5 9 6 6 6 8 8 13 4 4 4 14 14 30 4 4 4 15 15 32 8 8 16 9 9 19 1 1 1 10 10 34 1 1 1 11 11 36 12 12 21 12 12 22 2 2 3 13 13 24 13 13 25 16 16 23 17 17 23 21 21 22 19 19 26 20 20 26 24 24 25 2 2 2 28 28 48 27 27 27 50 50 51 1 2 4 4 4 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 15 27 10 11 11 8 18 18 9 6 5 9 12 9 12 12 8 13 29 13 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 17 17 19 20 20 10 34 35 34 35 35 11 36 37 36 37 37 21 38 38 22 39 39 3 5 5 24 40 40 25 41 41 23 42 42 23 43 43 22 44 44 26 45 45 26 46 46 25 47 47 28 48 49 48 49 49 50 51 52 51 52 52 112.4401 116.3964 115.754 115.533 108.9761 110.8549 122.2718 126.8726 113.6599 112.9248 112.487 109.9587 111.5306 98.2889 112.378 111.5111 104.2326 111.0504 106.7717 115.2678 109.8492 109.2713 107.7774 112.1961 110.4789 110.0789 110.4264 105.9049 107.7637 110.2102 112.1545 109.6468 109.9272 107.1332 122.7133 118.0031 119.2262 121.6991 118.5148 119.7842 110.5106 108.9518 102.3201 112.191 111.9739 110.4279 110.8361 109.0165 102.4763 111.7782 111.905 110.4244 120.1741 121.1805 118.6451 120.3949 119.7391 119.8657 124.585 110.4859 124.9265 119.9178 120.3624 119.7195 119.9787 120.3141 119.707 120.3781 119.5653 120.0566 120.1203 119.8909 119.9881 119.6962 120.2209 120.0824 120.2769 119.7095 120.0136 120.1968 119.8305 119.9726 119.8452 120.0903 120.0645 110.2154 108.5894 99.5692 112.9807 113.4969 111.0934 111.6213 111.2823 111.4404 107.2782 107.6447 107.3484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 27 27 18 18 18 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 8 18 7 7 7 18 18 18 7 7 8 8 9 7 7 7 4 4 4 5 5 5 12 12 12 4 4 5 5 9 9 6 6 8 8 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 8 8 17 17 8 8 16 16 9 9 20 20 9 9 19 19 12 12 38 38 12 12 39 39 13 13 40 40 13 13 41 41 16 16 42 42 17 17 43 43 19 19 45 45 20 20 46 46 2 2 2 48 48 48 49 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 14 14 14 15 15 15 18 18 27 27 27 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 8 8 8 8 8 8 18 18 18 18 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 10 34 35 11 36 37 3 5 28 48 49 5 9 12 5 9 12 14 30 31 14 30 31 15 32 33 15 32 33 6 6 4 9 12 4 9 12 2 3 2 3 5 8 13 29 6 13 29 6 13 29 6 13 29 16 17 16 17 16 17 19 20 19 20 19 20 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 21 38 21 38 22 39 22 39 24 40 24 40 25 41 25 41 23 42 23 42 23 43 23 43 26 45 26 45 26 46 26 46 22 44 22 44 21 44 21 44 25 47 25 47 24 47 24 47 50 51 52 50 51 52 50 51 52 57.8329 -65.8662 177.2149 -57.5133 65.9265 -177.0536 1.0993 -179.4643 74.3996 -49.85 -166.066 -77.1691 174.3901 50.1509 51.9224 -56.5184 179.2424 -165.9999 72.6541 -45.2712 61.7816 -59.5644 -177.4898 166.3927 46.7787 -72.4854 -61.2721 179.1139 59.8497 -0.9051 178.8045 -113.9872 1.7114 119.1445 66.3197 -177.9816 -60.5485 -2.7698 176.6642 176.891 -3.675 -0.4925 1.6044 -123.1094 117.8554 115.8323 -122.1965 1.749 -1.8207 120.1505 -115.904 -119.9172 2.0539 125.9995 -138.185 44.5973 -10.806 171.9762 98.4537 -78.764 38.1054 -141.3925 -80.1223 100.3798 155.6288 -23.8691 -59.0892 62.7198 -172.4554 63.5668 -174.6241 -49.7994 -179.8508 -58.0417 66.783 58.3812 -63.4549 172.0952 178.352 56.5159 -67.934 -64.122 174.0419 49.592 -178.3322 1.4694 -1.1471 178.6544 178.4174 -1.3769 1.0997 -178.6945 -179.462 0.3383 0.0297 179.8299 179.6544 -0.524 0.1466 179.9682 0.4777 -179.603 -179.3288 0.5905 -0.3762 179.9339 179.4178 -0.2721 -0.1499 179.8445 -179.9514 0.043 -0.2038 179.9179 179.9735 0.0953 0.2567 -179.9935 -179.6623 0.0875 -0.3059 179.9439 179.3836 -0.3665 0.0934 -179.9629 -179.901 0.0428 0.084 -179.8598 179.9621 0.0183 50.3581 -69.4612 170.7525 172.0367 52.2174 -67.5689 -60.3286 179.852 60.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 20581 LenP2D= 63771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.94D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00221 0.00576 0.00599 0.00694 0.00777 0.00809 0.01107 0.01342 0.01461 0.01533 0.01637 0.01708 0.01899 0.02041 0.02060 0.02072 0.02082 0.02088 0.02098 0.02104 0.02106 0.02113 0.02114 0.02116 0.02117 0.02121 0.02125 0.02130 0.02134 0.02271 0.02745 0.03072 0.04345 0.04716 0.04885 0.05060 0.05072 0.05452 0.05565 0.05634 0.05706 0.05746 0.05875 0.06218 0.06334 0.06564 0.06998 0.08001 0.08362 0.08611 0.08764 0.08805 0.10054 0.10668 0.11117 0.11629 0.11652 0.11826 0.12620 0.13379 0.13769 0.15394 0.15749 0.15960 0.15982 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16018 0.16023 0.16155 0.16481 0.17551 0.20239 0.21199 0.21986 0.22000 0.22003 0.22029 0.22066 0.22921 0.23286 0.23533 0.23930 0.24061 0.24952 0.25025 0.25082 0.25751 0.27492 0.27734 0.27858 0.28856 0.29339 0.30532 0.31034 0.31203 0.31591 0.31667 0.31881 0.32108 0.32296 0.32593 0.32740 0.32899 0.33164 0.33169 0.33229 0.33269 0.33297 0.33548 0.33868 0.34060 0.34587 0.34840 0.34904 0.34924 0.34939 0.34954 0.34966 0.34969 0.34994 0.35021 0.36037 0.36603 0.37780 0.38551 0.39016 0.41463 0.41562 0.41678 0.41885 0.42225 0.43913 0.44952 0.45325 0.45582 0.45718 0.45849 0.45944 0.46182 0.47799 0.52533 0.72117 0.95273 RFO step: Lambda=-2.17013520D-07. 1 2 3 0.00191086 0.00000114 0.00000000 0.00000066 0.00000022 0.00000022 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 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 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-0.00008 0.00015 0.00001 0.00008 0.00019 0.00016 -0.00007 0.00004 0.00001 -0.00002 0.00009 0.00006 2.78557 2.77485 2.62358 2.83053 2.37632 2.78443 2.83021 2.81799 2.72488 2.91081 2.65063 2.43968 2.86691 3.02494 2.89380 2.88146 2.08459 2.89942 2.09631 2.07925 2.91217 2.08426 2.10623 2.67192 2.67938 2.67736 2.67684 2.10196 2.08328 2.10228 2.08377 2.66645 2.06825 2.66581 2.07028 2.66781 2.07012 2.66724 2.07302 2.67004 2.07026 2.67131 2.07080 2.07052 2.67188 2.07064 2.67169 2.07046 2.07064 2.89209 2.08647 2.08117 2.08560 2.08430 2.08998 1.91046 2.01032 2.06059 2.04521 1.89758 1.93851 2.10292 2.21180 1.94290 1.93031 1.96792 1.90765 1.95474 1.69210 1.97542 1.94973 1.83521 1.90483 1.88881 2.05518 1.88351 1.89040 1.90214 1.93787 1.91996 1.90736 1.92517 1.87132 1.91230 1.94065 1.93616 1.89021 1.91044 1.87307 2.12923 2.07682 2.07369 2.12251 2.08176 2.07878 1.93863 1.91420 1.83947 1.92090 1.93524 1.91382 1.95827 1.91475 1.84267 1.90517 1.92974 1.91230 2.10394 2.09587 2.08337 2.10658 2.07702 2.09959 2.17917 1.94340 2.16037 2.10024 2.09453 2.08816 2.10510 2.08751 2.09056 2.10181 2.08621 2.09516 2.09752 2.08871 2.09695 2.08255 2.09992 2.10071 2.09951 2.08953 2.09413 2.09503 2.09227 2.09587 2.08761 2.09801 2.09754 1.93493 1.89776 1.79648 1.94458 1.95892 1.92515 1.93446 1.93348 1.91319 1.90613 1.88783 1.88757 1.00817 -1.11909 3.10522 -0.98046 1.14034 -3.08371 -0.00921 -3.12827 1.47250 -0.67096 -2.71277 -1.36786 3.05458 0.88429 0.95439 -0.90635 -3.07663 -2.83905 1.34227 -0.72633 1.05895 -1.04291 -3.11151 2.86415 0.77527 -1.30779 -1.02631 -3.11520 1.08493 -0.21370 -3.11169 -1.64507 0.35058 2.39669 1.23420 -3.05333 -1.00723 -0.25992 2.90392 -3.11687 0.04697 -0.05407 0.28341 -1.93667 2.29280 1.68598 -2.47219 -0.32708 -0.35777 1.76725 -2.37083 -2.42399 -0.29898 1.84613 -2.57769 0.65410 -0.32947 2.90232 1.55884 -1.49255 0.62758 -2.49586 -1.46128 1.69847 2.68029 -0.44315 -1.06113 1.06221 -3.10037 1.05940 -3.10045 -0.97984 3.11253 -1.04731 1.07329 1.00419 -1.12209 3.05625 3.12374 0.99747 -1.10738 -1.12255 3.03436 0.92951 -3.07569 0.06107 -0.02414 3.11262 3.07944 -0.06353 0.02514 -3.11783 -3.13482 -0.01771 -0.01135 3.10576 3.14027 -0.00634 0.01637 -3.13024 0.00793 -3.13596 -3.12886 0.01044 -0.00987 3.13702 3.13312 -0.00317 0.00009 3.13488 -3.11711 0.01768 -0.01010 3.13718 3.13653 0.00062 0.00770 -3.13941 -3.13159 0.00448 -0.00672 3.14040 3.12955 -0.00651 0.00633 3.13965 -3.12844 0.00488 -0.00135 -3.13468 3.13454 0.00122 0.95949 -1.15937 3.04212 3.07559 0.95673 -1.12496 -1.03875 3.12558 1.04388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000019 0.009842 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.403630e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 28 14 15 18 27 18 8 10 11 7 8 18 7 9 9 12 13 29 14 30 31 15 32 33 16 17 19 20 34 35 36 37 21 38 22 39 24 40 25 41 23 42 23 43 44 26 45 26 46 47 28 48 49 50 51 52 1.4741 1.4683 1.3884 1.4978 1.2575 1.4735 1.4978 1.4912 1.4423 1.5404 1.4025 1.2909 1.5173 1.6004 1.5314 1.5248 1.1031 1.5343 1.1093 1.1003 1.541 1.103 1.1146 1.4139 1.4179 1.4168 1.4165 1.1123 1.1024 1.1125 1.1027 1.411 1.0945 1.4106 1.0955 1.4117 1.0955 1.4114 1.097 1.4129 1.0955 1.4136 1.0958 1.0957 1.4139 1.0957 1.4138 1.0956 1.0957 1.5304 1.1041 1.1013 1.1036 1.1029 1.106 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 14 18 8 8 10 7 7 8 7 5 4 4 4 5 5 9 6 6 6 8 8 13 4 4 4 14 14 30 4 4 4 15 15 32 8 8 16 9 9 19 1 1 1 10 10 34 1 1 1 11 11 36 12 12 21 12 12 22 2 2 3 13 13 24 13 13 25 16 16 23 17 17 23 21 21 22 19 19 26 20 20 26 24 24 25 2 2 2 28 28 48 27 27 27 50 50 51 1 2 4 4 4 5 5 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 15 27 10 11 11 8 18 18 9 6 5 9 12 9 12 12 8 13 29 13 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 17 17 19 20 20 10 34 35 34 35 35 11 36 37 36 37 37 21 38 38 22 39 39 3 5 5 24 40 40 25 41 41 23 42 42 23 43 43 22 44 44 26 45 45 26 46 46 25 47 47 28 48 49 48 49 49 50 51 52 51 52 52 109.458 115.1828 118.038 117.1842 108.726 111.0466 120.4751 126.7568 111.3253 110.5907 112.7431 109.2979 111.9801 96.9637 113.1858 111.7315 105.1427 109.1152 108.2143 117.7759 107.9343 108.3071 108.9863 111.0297 110.0002 109.2886 110.2953 107.2286 109.5646 111.1903 110.9376 108.2975 109.4615 107.3198 122.0097 118.9786 118.8159 121.6084 119.2753 119.1079 111.0784 109.6721 105.3927 110.0627 110.8807 109.6527 112.202 109.7065 105.5785 109.1581 110.5662 109.5645 120.5445 120.0876 119.3673 120.6971 118.9975 120.3053 124.8526 111.3501 123.7843 120.3326 120.0122 119.6405 120.6126 119.6044 119.7823 120.426 119.5294 120.0445 120.1778 119.677 120.1445 119.3224 120.3171 120.3598 120.2935 119.7212 119.9842 120.035 119.8768 120.0874 119.6121 120.2053 120.1808 110.8711 108.7358 102.9234 111.4168 112.2345 110.3022 110.8377 110.7797 109.6136 109.2177 108.1625 108.1509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 27 27 18 18 18 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 8 18 7 7 7 18 18 18 7 7 8 8 9 7 7 7 4 4 4 5 5 5 12 12 12 4 4 5 5 9 9 6 6 8 8 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 8 8 17 17 8 8 16 16 9 9 20 20 9 9 19 19 12 12 38 38 12 12 39 39 13 13 40 40 13 13 41 41 16 16 42 42 17 17 43 43 19 19 45 45 20 20 46 46 2 2 2 48 48 48 49 49 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 14 14 14 15 15 15 18 18 27 27 27 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 8 8 8 8 8 8 18 18 18 18 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 10 34 35 11 36 37 3 5 28 48 49 5 9 12 5 9 12 14 30 31 14 30 31 15 32 33 15 32 33 6 6 4 9 12 4 9 12 2 3 2 3 5 8 13 29 6 13 29 6 13 29 6 13 29 16 17 16 17 16 17 19 20 19 20 19 20 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 21 38 21 38 22 39 22 39 24 40 24 40 25 41 25 41 23 42 23 42 23 43 23 43 26 45 26 45 26 46 26 46 22 44 22 44 21 44 21 44 25 47 25 47 24 47 24 47 50 51 52 50 51 52 50 51 57.7685 -64.1174 177.9213 -56.1876 65.3254 -176.6969 -0.4843 -179.2104 84.3294 -38.4894 -155.473 -78.3156 175.0616 50.7024 54.7168 -51.906 -176.2652 -162.699 76.8676 -41.6624 60.6602 -59.7731 -178.3032 164.1447 44.4666 -74.8871 -58.796 -178.4741 62.1723 -12.2919 -178.3195 -94.2078 20.1357 137.4 70.7377 -174.9188 -57.6545 -14.8599 166.3979 -178.524 2.7337 -3.0689 16.2422 -110.968 131.3852 96.562 -141.7049 -18.7748 -20.5305 101.2027 -135.8673 -138.9334 -17.2003 105.7298 -147.6381 37.5084 -18.8525 166.294 89.3695 -85.484 36.0362 -142.8928 -83.6345 97.4365 153.6245 -25.3045 -60.7903 60.8677 -177.6301 60.7085 -177.6336 -56.1314 178.3537 -59.9883 61.5139 57.5434 -64.2833 175.1205 178.9803 57.1536 -63.4426 -64.3142 173.8591 53.263 -176.2404 3.4936 -1.3789 178.3551 176.4493 -3.625 1.4297 -178.6446 -179.5934 -0.9981 -0.6626 177.9327 179.9123 -0.38 0.9562 -179.336 0.4602 -179.6738 -179.2757 0.5903 -0.5575 179.7451 179.5177 -0.1797 0.004 179.6162 -178.5965 1.0157 -0.5891 179.7421 179.7037 0.0349 0.4321 -179.8819 -179.4332 0.2528 -0.3826 179.9315 179.3134 -0.3725 0.3713 179.8898 -179.2398 0.2786 -0.0805 -179.5991 179.5875 0.0689 54.9698 -66.438 174.2912 176.2225 54.8146 -64.4562 -59.5147 179.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24969999999973 AuxInfo=1/0/N:28,27,26,23,24,25,21,22,19,20,16,17,10,11,14,15,13,12,9,18,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.2,23.2,26.1/rA:52OOO1NNN2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s5;s6s8;s4;s4;s8;s9;s1s10;s1s11;s12;s12;s2s3s5;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s2;s27;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2252859 0.1602424 0.1341554 -14.03943 -14.01421 -10.06052 -10.00095 -9.96084 -9.95160 -9.94182 -9.93420 -9.93210 -9.92112 -9.91853 -9.91362 -9.90728 -9.90662 -9.90628 -9.90599 -9.90583 -9.90552 -9.90517 -9.90477 -9.90449 -9.90421 -9.89269 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.4203 2.2131 1.2542 2.9134 -150.8878 -154.0653 -174.9994 -6.4668 12.8345 -6.3775 9.0964 5.9188 -15.0152 -6.4668 12.8345 -6.3775 68.7807 95.1999 51.9236 36.0185 74.4772 -35.5670 44.2031 79.1926 -19.5264 -14.1467 -5662.1831 -3182.3803 -2976.5357 -205.5129 309.1324 -68.9163 430.6331 129.7260 357.0040 -1586.1818 -1522.2300 -1139.5577 75.1781 176.1463 -65.1455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24969999999973 AuxInfo=1/0/N:28,27,26,23,24,25,21,22,19,20,16,17,10,11,14,15,13,12,9,18,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.2,23.2,26.1/rA:52OOO1NNN2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s5;s6s8;s4;s4;s8;s9;s1s10;s1s11;s12;s12;s2s3s5;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s2;s27;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2085199 0.1607300 0.1340675 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= 313 313 314 316 316 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 20522 LenP2D= 63387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.03D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 315 315 315 315 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1257.10631022890 -1256.41152763009 0.694782598811 -1257.08498280779 -0.673455177702 -1257.38193348746 -0.296950679667 -1257.51238117801 -0.130447690548 -1257.57002116497 -0.057639986958 -1257.58000410282 -0.009982937850 -1257.58147563043 -0.001471527611 -1257.58161971902 -0.000144088596 -1257.58162776439 -0.000008045361 -1257.58154695957 0.000080804812 -1257.58155626602 -0.000009306445 -1257.58155290318 0.000003362843 -1257.58155758228 -0.000004679108 -1257.58155776899 -0.000000186706 -1257.58155777907 -0.000000010083 -1257.58155777962 -0.000000000553 -1257.58155777988 -0.000000000257 -1257.58155777993 -0.000000000053 -1257.58155778 19 1.252625247976e+03 -8.511920425919e+03 3.211621502428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. 5.58782645e-01 8.70711520e-01 4.93439962e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016682468 -0.008442605 0.007022329 0.008307753 -0.008145885 -0.012797077 -0.015848491 0.021745047 0.054956469 -0.005765698 0.002009186 -0.003673164 0.004572269 0.010280631 0.023505939 0.055694197 -0.036426994 -0.011989844 -0.053891817 0.023277373 -0.019631383 -0.007981018 -0.005106111 0.003101874 -0.007960855 -0.004327159 0.004980469 -0.000290978 0.002409753 0.008236179 0.009954811 -0.001508639 -0.000739093 -0.006302589 -0.005450755 0.000066298 -0.005096168 -0.010086233 0.000196647 -0.006207771 0.008099309 0.003866954 -0.007129658 -0.006317044 -0.006646142 -0.003393661 0.001838869 -0.005068181 0.001085245 -0.006377824 0.002723820 0.023260881 -0.024788724 -0.046825191 -0.004040380 0.002872361 -0.003701579 -0.000548523 -0.002263406 0.000281007 -0.002203190 0.007529609 -0.004637735 0.004797418 -0.001749790 0.006434827 0.005269555 0.008268223 0.005004147 -0.000226942 0.007686275 -0.005936212 0.007361164 -0.004736795 0.005946625 0.009609631 0.003046973 0.000073278 -0.005778310 -0.005881606 -0.008586792 0.001975622 0.010671692 0.005223894 0.000710074 0.014371022 -0.002629913 0.005683055 -0.004746834 0.002274421 -0.000723602 -0.005947131 -0.002057169 -0.003442310 0.000549775 0.003933398 -0.000534546 0.001263918 0.001775420 0.006097854 0.003036759 0.001624265 0.004853116 0.005685935 0.000802258 0.006325299 -0.001186368 -0.003289092 0.005225397 -0.001560309 -0.005040415 -0.002281055 -0.000767302 -0.002608056 -0.001529393 -0.002049518 0.000351942 -0.003050460 0.000645399 -0.002572672 -0.001961926 -0.004691110 0.002308849 -0.000609958 0.004210979 -0.001677651 0.002957390 -0.001000628 0.003479857 0.002252600 0.003972385 0.001943105 0.001032653 0.003520689 -0.002587245 0.003685204 -0.002081465 0.002461785 0.004836308 0.001687942 -0.000339268 -0.002203804 0.002016071 -0.000094561 -0.005158812 0.004883712 0.004893936 0.001441029 -0.000605210 -0.005093891 -0.000656455 -0.001132129 0.001861032 -0.005487691 0.001797690 -0.001108698 0.055694197 0.011229966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.60105046148 -1257.60110520269 -0.000054741210 -1257.60110431083 0.000000891860 -1257.60110550159 -0.000001190763 -1257.60110559049 -0.000000088903 -1257.60110562358 -0.000000033087 -1257.60110562758 -0.000000004000 -1257.60110562766 -0.000000000080 -1257.60110562767 -0.000000000007 -1257.60110563 9 1.251525442288e+03 -8.454464299650e+03 3.183592072840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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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41.513551 41.524987 41.569536 29.115630 29.116701 29.118141 22.047183 22.043536 22.045713 22.047792 15.957877 15.959656 15.959650 15.954352 15.958300 15.958078 15.956564 15.953109 15.954624 15.956358 15.954276 15.955556 15.956127 15.955612 15.955318 15.955841 15.954453 15.954519 15.954651 15.953916 15.956799 2.252712 2.187944 2.746809 2.406968 1.929566 2.094424 1.519235 1.517560 1.614182 1.551446 1.528979 1.633342 1.596853 1.618995 1.666077 1.813988 1.824468 1.585925 1.676656 1.629142 1.456662 1.468275 1.514869 1.539309 1.493510 1.435929 1.262459 1.450480 1.150637 1.286494 1.345112 1.404541 1.323231 1.327412 1.249179 1.483899 1.298379 1.470686 1.799109 1.488025 1.450248 1.441952 1.440307 1.259937 1.238246 1.328255 1.463939 1.410171 1.284657 1.341657 1.434338 1.268014 1.293181 1.230809 1.233320 1.235346 1.508475 1.516602 1.396390 1.407850 1.668281 1.728943 2.045825 2.222557 2.186107 1.519122 2.002095 1.564156 1.526084 1.239661 1.550592 2.158093 1.913709 2.226841 1.353069 1.452634 1.511242 1.458290 2.405477 2.352097 2.004270 2.243678 1.484481 1.645354 1.615963 1.352144 1.676312 1.534379 1.323502 1.363454 1.771332 1.342073 1.320249 1.449798 1.345305 1.385586 1.413806 1.412315 1.255920 1.458096 1.186972 1.654039 1.407395 1.615001 1.421918 1.461143 1.310329 1.474491 1.621995 1.776365 1.361819 1.412837 1.595497 1.315819 1.424063 1.340212 1.641666 1.345683 1.543463 1.503793 1.420877 1.295716 1.280392 1.715250 1.292974 1.348408 1.367470 1.337966 1.641519 1.430281 1.571080 1.428752 1.874211 1.780924 1.544914 1.617149 1.707496 1.851893 1.671125 1.722286 2.274003 1.981550 1.902905 1.938370 2.123782 1.598908 1.718090 1.772084 1.987531 1.740570 2.132094 1.941144 1.832238 1.625685 1.738894 1.715517 1.672204 2.398757 2.008782 1.796364 1.999257 2.009499 1.824564 1.878707 1.826881 2.265759 1.954353 1.962871 2.028643 2.047152 2.331239 1.997918 2.395517 2.164477 2.097754 2.110771 2.243719 2.067139 1.892316 2.251439 2.162387 2.039570 1.930285 2.276632 2.092843 1.954078 2.192418 2.075769 2.499068 2.178677 3.044096 2.098036 2.854893 2.252541 2.122276 2.156894 2.157872 2.083335 2.202502 2.204691 2.141253 2.117926 2.509992 2.452507 2.451055 2.508566 2.548852 2.514769 2.566749 2.613512 2.633127 2.533002 2.524619 2.687705 2.612474 2.801322 2.850268 2.829101 2.877271 2.834054 2.922172 2.925718 2.859561 2.854898 2.857700 2.852348 2.915034 2.871918 2.941239 2.834623 2.909325 2.879211 2.888809 2.982940 2.913708 2.786270 2.788937 2.735606 2.842157 2.882939 2.715679 2.736066 2.762394 2.720130 2.822839 2.675554 2.690874 2.725167 2.834068 2.928611 2.972868 2.721394 3.023822 2.790181 2.831033 2.940316 2.787755 3.048249 3.104936 3.325477 3.011784 3.286726 3.253894 3.217518 3.431152 3.050911 3.166475 3.790857 4.572849 5.083975 5.140394 5.342706 57.410257 57.402282 57.397702 57.406139 57.406859 57.413020 57.409000 57.406580 57.406999 57.406574 57.380819 57.385137 57.393370 57.398097 57.397755 57.396978 57.399756 57.402487 57.394057 57.381035 57.385307 80.099144 80.055316 80.061679 80.066666 105.847541 105.847122 105.840800 1.251525442288D+03 PT17805.300S 2018-03-24T04:01:46.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85941 0.94566 0.88208 1.19301 1.08900 1.15279 0.38854 0.26234 0.32229 1.13234 0.85931 0.94994 0.88233 1.07543 1.21620 1.14994 0.25090 0.40783 0.31689 1.13242 0.85922 0.96728 0.85422 1.20687 1.10594 1.10854 0.38167 0.37011 0.24594 1.15940 0.83077 0.82115 0.83915 1.10777 0.93079 0.96801 0.29257 0.10780 0.12769 1.15936 0.83069 0.82872 0.78976 1.01321 1.10561 0.91091 0.22802 0.33511 0.12368 1.16003 0.82990 0.91220 0.83193 0.89380 0.90291 1.04997 0.04318 0.18291 0.21876 1.16021 0.82972 0.93668 0.80696 0.97895 0.83897 0.98117 0.10005 0.16428 0.16663 1.17450 0.81359 0.73234 0.58097 0.80563 0.87760 0.81925 0.02888 -0.04146 -0.06082 1.17436 0.81371 0.72915 0.72299 0.89347 0.92504 0.78607 0.09965 0.31105 0.14480 1.17429 0.81412 0.73056 0.64906 0.90793 0.90649 0.82938 0.17182 0.10648 0.06394 1.17430 0.81412 0.73163 0.63603 0.91658 0.82097 0.90262 0.18311 0.06302 0.10153 1.17431 0.81377 0.74974 0.43154 0.84246 0.90416 0.86936 0.02290 -0.22693 -0.02789 1.17433 0.81385 0.75538 0.37797 0.88781 0.87356 0.85121 -0.17728 -0.15247 -0.01110 1.17438 0.81411 0.74463 0.61376 0.93091 0.76812 0.90183 0.20562 0.06954 0.12874 1.17438 0.81414 0.74611 0.60306 0.91261 0.88906 0.79878 0.18149 0.13074 0.07861 1.17433 0.81393 0.75087 0.55892 0.84064 0.92216 0.87538 0.19159 0.04070 0.23753 1.17433 0.81394 0.75226 0.53389 0.82601 0.95186 0.85814 0.12696 0.14120 0.15872 1.17439 0.81425 0.80145 0.11590 0.84151 0.82062 0.85508 0.10962 0.11738 0.07120 1.17434 0.81397 0.75311 0.55221 0.93724 0.86224 0.83338 0.10187 0.13506 0.19261 1.17434 0.81398 0.75179 0.54610 0.92469 0.87669 0.83327 0.06254 0.23514 0.23445 1.17437 0.81408 0.75375 0.53234 0.82624 0.93932 0.86031 0.12209 0.15546 0.07823 1.17436 0.81409 0.75341 0.53273 0.83545 0.92237 0.87053 0.21073 -0.05310 0.19634 1.17439 0.81412 0.75526 0.53838 0.82940 0.93292 0.85919 0.16588 0.06816 0.10970 1.17438 0.81411 0.75592 0.51744 0.91847 0.87428 0.83146 -0.02197 0.19125 0.18578 1.17438 0.81412 0.75505 0.51977 0.92908 0.86519 0.83064 0.09303 0.08570 0.17021 1.17439 0.81414 0.75567 0.52905 0.93691 0.86088 0.82304 0.12862 0.08760 0.13291 1.17443 0.81417 0.75411 0.59231 0.74058 0.85462 0.98793 0.08434 0.06181 0.18436 1.17419 0.81439 0.72732 0.67168 0.92913 0.86389 0.94461 0.22653 0.10963 0.23182 0.50313 0.23753 0.50479 0.23328 0.50862 0.25289 0.51516 0.26239 0.51036 0.26866 0.51651 0.29187 0.51488 0.26855 0.51555 0.29429 0.51499 0.26894 0.52066 0.23125 0.51621 0.22376 0.51766 0.24992 0.52072 0.23623 0.51949 0.25182 0.51974 0.24916 0.51921 0.24887 0.51923 0.25104 0.51965 0.25174 0.51931 0.24892 0.51214 0.26127 0.51352 0.25925 0.51010 0.25906 0.50800 0.23206 0.51026 0.26355 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.227457 -0.241100 -0.232202 -0.185089 -0.325068 -0.025587 0.036387 0.269510 -0.600305 -0.354057 -0.343918 0.446571 0.606731 -0.351625 -0.328979 -0.406041 -0.337316 0.278612 -0.356027 -0.452990 -0.256192 -0.256910 -0.247408 -0.241099 -0.237171 -0.243222 -0.248668 -0.693174 0.259335 0.261933 0.238490 0.222452 0.220982 0.191620 0.216564 0.190161 0.216074 0.248091 0.260031 0.232429 0.243050 0.228686 0.231103 0.231921 0.229728 0.228610 0.231770 0.226583 0.227228 0.230835 0.259935 0.226182 0.00000 -14.04769 -14.01673 -10.05930 -10.00724 -9.96003 -9.95521 -9.94444 -9.94000 -9.93164 -9.92576 -9.92572 -9.91960 -9.91175 -9.91131 -9.91102 -9.91036 -9.91033 -9.91000 -9.90965 -9.90930 -9.90898 -9.90862 -9.89592 -1.02755 -0.99784 -0.93803 -0.93524 -0.86964 -0.83355 -0.79005 -0.78004 -0.74286 -0.70750 -0.70336 -0.69137 -0.68081 -0.67837 -0.66907 -0.64219 -0.61753 -0.59501 -0.58452 -0.57883 -0.55760 -0.55042 -0.54879 -0.52924 -0.52177 -0.49750 -0.48804 -0.48479 -0.46862 -0.46023 -0.43704 -0.43044 -0.42745 -0.42521 -0.41966 -0.41337 -0.41205 -0.40664 -0.40126 -0.39948 -0.39095 -0.38630 -0.38071 -0.37919 -0.37770 -0.37608 -0.36781 -0.36402 -0.35365 -0.35276 -0.34268 -0.33312 -0.32892 -0.32181 -0.32036 -0.31749 -0.31347 -0.30900 -0.30671 -0.30344 -0.30241 -0.28952 -0.26267 -0.26040 -0.25206 -0.23859 -0.23575 -0.23287 -0.22795 -0.22417 -0.21843 -0.20853 -0.18715 -0.09361 -0.05021 -0.04942 -0.04375 -0.03260 -0.02143 0.03645 0.05106 0.06066 0.07634 0.07804 0.08064 0.08266 0.08627 0.09369 0.09656 0.09989 0.10652 0.11086 0.11733 0.12281 0.12512 0.12657 0.13031 0.13102 0.13357 0.13585 0.13866 0.14102 0.15171 0.15496 0.15755 0.16081 0.16370 0.16549 0.17336 0.17522 0.17680 0.18455 0.18631 0.19080 0.19449 0.19798 0.20189 0.20352 0.20927 0.21543 0.22219 0.22586 0.23354 0.23798 0.24207 0.24850 0.25285 0.25602 0.25995 0.26359 0.26639 0.27116 0.28026 0.28372 0.28556 0.28923 0.30266 0.30467 0.30706 0.31286 0.31672 0.32083 0.33041 0.33407 0.33649 0.33880 0.34576 0.34917 0.35101 0.35699 0.35815 0.36268 0.36727 0.37173 0.37359 0.37772 0.38498 0.38807 0.39350 0.39773 0.40174 0.40688 0.41382 0.41504 0.42458 0.42665 0.42775 0.43205 0.44088 0.44549 0.45297 0.45788 0.46003 0.46393 0.47398 0.48297 0.48770 0.49139 0.50282 0.51227 0.52220 0.52607 0.53179 0.55920 0.56717 0.58175 0.59085 0.59636 0.60731 0.60966 0.62477 0.62908 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13242 0.85934 0.95032 0.90082 1.17026 1.08533 1.14614 0.38137 0.28295 0.32818 1.13240 0.85926 0.95290 0.89681 1.08706 1.20158 1.12631 0.27880 0.40158 0.31565 1.13252 0.85915 0.97078 0.87630 1.18786 1.10533 1.08915 0.39676 0.36930 0.27689 1.15935 0.83085 0.81822 0.80918 1.09890 0.93390 0.98823 0.27041 0.11077 0.14444 1.15940 0.83067 0.83102 0.79512 1.03299 1.04841 0.93333 0.24939 0.25221 0.16474 1.16017 0.82982 0.91957 0.86119 0.86047 0.95012 0.98296 0.04996 0.21514 0.20576 1.16043 0.82954 0.94906 0.84908 0.97694 0.80636 0.93824 0.13861 0.13286 0.19698 1.17451 0.81363 0.73367 0.57233 0.81588 0.87037 0.81201 0.01688 -0.02514 -0.05008 1.17438 0.81371 0.73109 0.71839 0.87944 0.90999 0.80813 0.10073 0.28213 0.15217 1.17429 0.81413 0.73307 0.63626 0.89358 0.91642 0.83861 0.16847 0.10751 0.07904 1.17428 0.81413 0.73083 0.64001 0.92595 0.81934 0.90312 0.18946 0.05752 0.10852 1.17434 0.81380 0.74855 0.45697 0.82162 0.89071 0.88619 0.10242 -0.17557 -0.12994 1.17437 0.81386 0.75364 0.40377 0.88158 0.83320 0.87532 -0.15691 -0.02538 -0.12343 1.17440 0.81411 0.74263 0.62456 0.92779 0.76376 0.89627 0.19524 0.06720 0.13000 1.17440 0.81413 0.74322 0.61876 0.88684 0.89644 0.80448 0.16229 0.13789 0.08565 1.17436 0.81395 0.75296 0.56142 0.81321 0.90526 0.90096 0.18706 0.04690 0.17873 1.17436 0.81397 0.74951 0.56092 0.80724 0.93550 0.87919 0.15306 0.17767 0.14085 1.17447 0.81426 0.80203 0.14209 0.82467 0.82204 0.83615 0.12258 0.11609 0.06482 1.17438 0.81399 0.75160 0.56839 0.93100 0.81867 0.86535 0.15796 0.15894 0.15066 1.17438 0.81400 0.75257 0.56276 0.91023 0.83893 0.86533 0.06113 0.23453 0.19849 1.17440 0.81410 0.75392 0.54107 0.80220 0.92681 0.88025 0.15834 0.16093 0.04054 1.17440 0.81412 0.75300 0.54159 0.80950 0.90565 0.89398 0.20479 -0.03209 0.18353 1.17442 0.81415 0.75525 0.54562 0.80652 0.91708 0.87913 0.20158 0.07570 0.07443 1.17441 0.81413 0.75569 0.52721 0.90537 0.83064 0.86988 -0.03180 0.20817 0.17841 1.17441 0.81413 0.75522 0.52760 0.92416 0.82285 0.85942 0.12138 0.12137 0.11038 1.17442 0.81416 0.75590 0.53876 0.92523 0.82382 0.85185 0.11041 0.15748 0.08768 1.17446 0.81418 0.75223 0.60498 0.75207 0.82788 0.99036 0.10026 0.06089 0.17344 1.17423 0.81440 0.72770 0.67505 0.92326 0.85818 0.93775 0.21593 0.11197 0.22968 0.51068 0.21029 0.51059 0.24267 0.51198 0.23620 0.51648 0.22983 0.50986 0.26760 0.51229 0.30214 0.51505 0.26410 0.51204 0.30327 0.51514 0.26496 0.51693 0.25371 0.51453 0.21884 0.51470 0.23781 0.51635 0.26096 0.51641 0.25815 0.51640 0.25835 0.51584 0.25559 0.51592 0.25778 0.51610 0.25773 0.51577 0.25548 0.51066 0.25600 0.51554 0.25517 0.50834 0.26213 0.50797 0.24265 0.50685 0.27380 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.237135 -0.252359 -0.264042 -0.164238 -0.297275 -0.035170 0.021908 0.265942 -0.570166 -0.361374 -0.363163 0.410895 0.569986 -0.335957 -0.324098 -0.334822 -0.392270 0.280807 -0.390945 -0.412341 -0.252560 -0.248461 -0.243876 -0.232105 -0.230923 -0.239727 -0.250737 -0.668152 0.279023 0.246735 0.251819 0.253694 0.222540 0.185572 0.220847 0.184696 0.219898 0.229366 0.266635 0.247493 0.222690 0.225442 0.225254 0.228565 0.226294 0.226171 0.228750 0.233339 0.229282 0.229535 0.249376 0.219343 0.00000 7.42799491e-01 9.70566810e-01 3.54739937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8880 2.4669 0.9017 3.2347 -152.8836 -159.2347 -168.0785 -6.5000 11.8450 -8.7719 7.1820 0.8309 -8.0129 -6.5000 11.8450 -8.7719 78.1005 108.6442 25.4606 41.1779 85.6726 -46.8097 50.4791 88.6286 -23.0284 -12.9576 -5365.8756 -3349.9989 -3349.4771 -356.1217 379.0065 -224.4830 497.9192 222.3796 403.3822 -1587.8712 -1511.5950 -1262.6935 98.1746 237.8434 -117.7343 0 -1257.6011056 6.972E-9 4.192E-5 5.339647,0.6177502,-5.9573971,-4.8325803,8.806459,-6.5217118 C01 [X(C21H24N4O3)] 0.7427995 0.9705668 0.3547399 @ -0.000013197 0.000006161 0.000021908 0.000051670 0.000031173 0.000040585 0.000025654 -0.000001343 -0.000025385 -0.000044012 0.000027812 -0.000008293 0.000135714 -0.000178960 -0.000166442 0.000103528 -0.000092428 0.000060750 -0.000074682 0.000161617 0.000102207 -0.000077194 0.000065360 0.000162655 -0.000007064 -0.000079053 -0.000150451 0.000055500 -0.000022824 -0.000018143 0.000010179 0.000025163 0.000013440 -0.000006427 -0.000052234 -0.000027250 -0.000011683 0.000012759 0.000000968 -0.000015199 -0.000015550 0.000005862 0.000005978 -0.000002773 -0.000003823 0.000012030 0.000028523 -0.000003700 0.000016167 -0.000017019 -0.000030047 -0.000181909 0.000053069 0.000014699 -0.000004651 0.000005274 0.000006332 0.000011812 0.000021154 0.000007479 -0.000003069 -0.000006622 -0.000032551 0.000010353 0.000017524 0.000003989 0.000008400 0.000000091 0.000018077 0.000001915 0.000004319 -0.000002279 -0.000010575 -0.000017229 0.000009265 0.000007268 0.000004779 -0.000013697 -0.000005782 -0.000022866 -0.000010873 -0.000011850 -0.000012098 -0.000004282 -0.000014221 0.000025630 0.000008861 -0.000011671 0.000003989 0.000005316 -0.000012812 0.000001749 -0.000008882 -0.000001362 0.000000686 0.000003180 0.000000225 0.000005334 0.000000902 0.000007225 0.000001903 0.000007655 0.000010925 0.000007649 -0.000002456 0.000004004 -0.000000159 0.000007301 0.000002173 0.000010471 0.000001401 -0.000001679 -0.000007511 -0.000009211 -0.000001459 0.000004660 0.000009102 -0.000002498 -0.000000753 0.000000732 0.000003323 -0.000000407 0.000005809 0.000001206 0.000004899 -0.000003074 0.000003147 -0.000003273 -0.000000603 0.000002707 0.000007004 -0.000004970 -0.000003957 -0.000002391 -0.000006769 0.000005646 -0.000001651 -0.000001751 0.000003218 -0.000001014 -0.000002851 0.000000483 -0.000002740 0.000005564 -0.000006019 -0.000000317 0.000010636 0.000008509 -0.000003003 -0.000004648 0.000012811 0.000006704 0.000004676 0.000001203 -0.000001239 0.000003078 356.24969999999973 AuxInfo=1/0/N:28,27,26,23,24,25,21,22,19,20,16,17,10,11,14,15,13,12,9,18,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.2,23.2,26.1/rA:52OOO1NNN2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s5;s6s8;s4;s4;s8;s9;s1s10;s1s11;s12;s12;s2s3s5;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s2;s27;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000281040 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.24969999999973 0 1 AuxInfo=1/0/N:28,27,26,23,24,25,21,22,19,20,16,17,10,11,14,15,13,12,9,18,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.2,23.2,26.1/rA:52OOO1NNN2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s5;s6s8;s4;s4;s8;s9;s1s10;s1s11;s12;s12;s2s3s5;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s2;s27;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28410.inp" -scrdir="/scratch/" chk=000281040-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 000281040 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000087 0.102420 0.022436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.936004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2761.7456834553 328 768 328 101 101 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 52 52 52 1.00e+00 60 F C21H24N4O3 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 0 356.24969999999973 AuxInfo=1/0/N:28,27,26,23,24,25,21,22,19,20,16,17,10,11,14,15,13,12,9,18,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.2,23.2,26.1/rA:52OOO1NNN2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s5;s6s8;s4;s4;s8;s9;s1s10;s1s11;s12;s12;s2s3s5;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s2;s27;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2085199 0.1607300 0.1340675 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= 23436 NPrTT= 119976 LenC2= 20522 LenP2D= 63387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.03D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 313 315 315 315 316 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1257.13242811712 -1256.32659040853 0.805837708590 -1257.07663170818 -0.750041299654 -1257.27439972344 -0.197768015262 -1257.55011932305 -0.275719599608 -1257.58660771235 -0.036488389304 -1257.59810554828 -0.011497835930 -1257.60073606106 -0.002630512774 -1257.60111675375 -0.000380692692 -1257.60115181969 -0.000035065936 -1257.60116877696 -0.000016957278 -1257.60109750235 0.000071274615 -1257.60110386537 -0.000006363020 -1257.60109818275 0.000005682622 -1257.60110728449 -0.000009101747 -1257.60110785601 -0.000000571516 -1257.60110788387 -0.000000027862 -1257.60110788538 -0.000000001512 -1257.60110788558 -0.000000000199 -1257.60110788563 -0.000000000047 -1257.60110788560 0.000000000027 -1257.60110789 21 1.251525336994e+03 -8.454464108713e+03 3.183591980378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 4.55D+02 6.75D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.37D+02 2.76D+00. 156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 7.11D-01 6.79D-02. 156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 3.85D-04 1.06D-03. 111 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 9.65D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 9.35D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.53D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 749 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.005 -3.413 261.805 13.228 -4.960 224.656 471.223 -20.408 513.585 24.646 -22.524 449.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13913.200S 2018-03-24T05:00:02.000+01:00 -18.80770 -18.76082 -18.76044 -14.09057 -14.07066 -14.04769 -14.01672 -10.05930 -10.00723 -9.96003 -9.95520 -9.94444 -9.94000 -9.93164 -9.92577 -9.92571 -9.91960 -9.91176 -9.91131 -9.91102 -9.91037 -9.91033 -9.90999 -9.90967 -9.90929 -9.90897 -9.90860 -9.89593 -1.02755 -0.99784 -0.93803 -0.93524 -0.86964 -0.83355 -0.79006 -0.78003 -0.74286 -0.70750 -0.70336 -0.69137 -0.68081 -0.67837 -0.66907 -0.64219 -0.61753 -0.59501 -0.58452 -0.57883 -0.55760 -0.55042 -0.54879 -0.52924 -0.52177 -0.49749 -0.48804 -0.48478 -0.46861 -0.46023 -0.43703 -0.43044 -0.42745 -0.42521 -0.41966 -0.41337 -0.41205 -0.40663 -0.40126 -0.39948 -0.39095 -0.38630 -0.38071 -0.37919 -0.37770 -0.37608 -0.36781 -0.36402 -0.35365 -0.35276 -0.34268 -0.33312 -0.32892 -0.32181 -0.32036 -0.31748 -0.31347 -0.30900 -0.30671 -0.30344 -0.30241 -0.28952 -0.26268 -0.26040 -0.25206 -0.23859 -0.23575 -0.23288 -0.22795 -0.22417 -0.21842 -0.20854 -0.18715 -0.09360 -0.05022 -0.04943 -0.04375 -0.03260 -0.02143 0.03645 0.05106 0.06067 0.07632 0.07804 0.08064 0.08267 0.08627 0.09369 0.09657 0.09989 0.10651 0.11086 0.11733 0.12281 0.12512 0.12655 0.13030 0.13102 0.13357 0.13585 0.13866 0.14102 0.15169 0.15496 0.15755 0.16080 0.16371 0.16550 0.17336 0.17522 0.17680 0.18455 0.18633 0.19080 0.19450 0.19797 0.20189 0.20351 0.20927 0.21542 0.22220 0.22586 0.23353 0.23801 0.24206 0.24852 0.25287 0.25602 0.25995 0.26359 0.26639 0.27116 0.28028 0.28373 0.28553 0.28921 0.30267 0.30467 0.30703 0.31282 0.31673 0.32081 0.33040 0.33406 0.33647 0.33880 0.34578 0.34917 0.35100 0.35700 0.35816 0.36268 0.36726 0.37173 0.37359 0.37773 0.38499 0.38810 0.39349 0.39773 0.40175 0.40690 0.41383 0.41503 0.42461 0.42665 0.42771 0.43206 0.44090 0.44551 0.45299 0.45786 0.46004 0.46395 0.47398 0.48298 0.48771 0.49140 0.50283 0.51231 0.52221 0.52611 0.53180 0.55918 0.56718 0.58174 0.59085 0.59639 0.60730 0.60969 0.62477 0.62907 0.62989 0.64294 0.65092 0.65730 0.67016 0.67871 0.67943 0.68364 0.70242 0.71244 0.72067 0.73238 0.74468 0.75961 0.77620 0.79228 0.80423 0.81573 0.82872 0.83744 0.84355 0.84906 0.85765 0.87211 0.88608 0.89711 0.90556 0.91211 0.91975 0.92064 0.92905 0.94366 0.95917 0.96250 0.97236 0.98324 0.99388 1.00390 1.01575 1.02508 1.03207 1.04443 1.04490 1.06602 1.07467 1.08072 1.08738 1.09204 1.10693 1.11283 1.12455 1.12727 1.13987 1.14397 1.14949 1.16515 1.18955 1.19793 1.20330 1.21665 1.23378 1.24835 1.25608 1.27926 1.28409 1.30271 1.32553 1.35415 1.38572 1.41642 1.45203 1.48387 1.50727 1.53270 1.55247 1.57749 1.64493 1.71641 1.72045 1.77669 22.30514 22.36582 22.38988 22.48234 22.48861 22.53697 22.55326 22.55655 22.56159 22.57144 22.61082 22.61501 22.62418 22.66198 22.67046 22.68061 22.69526 22.70326 22.73128 22.76916 22.79946 31.32896 31.50301 31.53434 31.60705 41.51356 41.52498 41.56954 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.237150 -0.252343 -0.264089 -0.164520 -0.297655 -0.035175 0.021961 0.266780 -0.570096 -0.361089 -0.363383 0.410960 0.569728 -0.336015 -0.323929 -0.334978 -0.392107 0.280874 -0.391154 -0.412274 -0.252550 -0.248590 -0.243868 -0.232078 -0.230816 -0.239709 -0.250633 -0.668358 0.278961 0.246627 0.251736 0.253696 0.222554 0.185578 0.220847 0.184658 0.219877 0.229464 0.266523 0.247604 0.222685 0.225409 0.225280 0.228562 0.226289 0.226163 0.228750 0.233321 0.229270 0.229593 0.249435 0.219374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C C C C C C C C C C C C C C C -0.237150 -0.252343 -0.264089 -0.164520 -0.297655 -0.035175 0.021961 0.266780 -0.291135 0.137274 0.112866 0.410960 0.569728 0.070410 0.080606 -0.105513 -0.125584 0.280874 -0.143550 -0.189590 -0.027141 -0.023309 -0.015306 -0.005789 -0.004652 -0.010959 0.211958 0.030044 0.00000 8.38426110e-01 2.52889404e-01 9.23185922e-01 2.78005122e+02 -3.41280403e+00 2.61804680e+02 1.32277787e+01 -4.95958405e+00 2.24656090e+02 -4.7138 -0.0005 0.0001 0.0005 2.5421 4.5770 21.9557 28.8324 42.6871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4320 28.7166 42.6051 47.6083 50.1457 58.3729 67.2687 78.6920 89.9020 100.3357 121.4228 137.0588 156.8119 181.4001 206.9556 225.6509 227.4450 236.6996 247.6678 257.4557 273.4842 286.6509 315.3471 327.5464 343.6499 372.0119 402.7290 403.8611 412.8945 426.5465 447.9835 459.8952 468.3549 510.8198 516.7170 531.3273 569.2318 615.3735 617.6921 642.2541 649.6408 662.6970 698.1458 701.3002 709.2787 721.0204 747.4301 759.9950 764.7354 792.5355 810.2297 814.4082 825.8008 833.5027 849.5971 856.0036 862.5488 871.3548 895.3951 924.7096 926.2280 937.7824 950.7810 975.1273 982.4179 989.1365 991.2280 992.8361 993.6241 996.5761 1002.3486 1021.2539 1024.8075 1032.0407 1035.5977 1050.5258 1072.5232 1082.1860 1086.5063 1088.8014 1094.3463 1094.9038 1124.7910 1148.1079 1156.3936 1173.0267 1174.1810 1189.7172 1195.5568 1196.2723 1199.6610 1212.7564 1230.2255 1263.8147 1274.6497 1279.1578 1286.7589 1292.3135 1315.8937 1318.3287 1337.8114 1346.2209 1349.7329 1361.7704 1369.6735 1373.7649 1380.9223 1385.4266 1388.0927 1407.3894 1436.7767 1440.5021 1444.0664 1447.0978 1452.4192 1457.1926 1464.0976 1465.4586 1483.4450 1485.5907 1486.1371 1592.5409 1596.1518 1606.2267 1613.8289 1615.7501 2917.8909 2942.6914 2948.0975 2977.2156 2992.5659 3031.9889 3057.7968 3063.9687 3080.1861 3084.0652 3088.2379 3095.0412 3098.0783 3118.9093 3121.6746 3123.7753 3127.0539 3132.0921 3138.8606 3144.2674 3149.5435 3154.5536 3164.8383 3167.2979 4.7615 4.4665 3.9458 3.2610 4.7623 4.6542 3.7727 4.8214 3.8176 3.8881 7.0643 3.8372 6.2742 5.2663 2.9752 2.3814 3.7168 2.0938 4.4172 3.6221 3.9719 3.6323 2.9565 3.6277 3.6815 4.3399 2.6953 2.7888 2.9511 2.8068 5.1632 3.4139 5.5406 4.0396 4.3951 4.1781 3.3606 6.3444 6.2784 6.2137 4.5901 3.6736 4.9016 2.1869 2.0448 3.2757 3.1001 2.0009 2.8150 3.8932 1.3729 3.9748 4.1854 1.7330 1.2679 4.6827 1.2895 3.7711 3.0027 1.5621 3.5027 1.5610 5.9287 1.3983 3.1337 1.5860 4.3465 4.9428 1.7643 1.6110 1.6142 2.7901 2.8033 2.1581 2.2938 1.9386 4.4937 2.9972 2.7044 1.6347 2.1352 2.1221 2.6868 4.6522 1.6833 1.0548 1.0535 1.1643 1.1381 1.1291 1.3369 2.5664 1.9904 1.3946 1.2799 1.1376 1.5828 3.9783 1.4615 1.3479 1.2320 1.3268 1.3044 1.4045 1.3837 1.4596 5.3971 5.0391 1.2412 5.6949 2.1731 1.0858 1.7222 1.0981 1.2347 1.1053 1.0466 1.1235 2.2789 1.0603 2.2179 6.2591 5.9991 9.0749 6.0486 6.2352 1.0701 1.0680 1.0677 1.0676 1.0359 1.0601 1.0859 1.0895 1.0950 1.0969 1.0973 1.1026 1.0929 1.0868 1.1065 1.0848 1.0865 1.0877 1.0917 1.0927 1.0961 1.0955 1.1015 1.1006 0.0013 0.0022 0.0042 0.0044 0.0071 0.0093 0.0101 0.0176 0.0182 0.0231 0.0614 0.0425 0.0909 0.1021 0.0751 0.0714 0.1133 0.0691 0.1596 0.1415 0.1750 0.1758 0.1732 0.2293 0.2562 0.3539 0.2576 0.2680 0.2964 0.3009 0.6105 0.4254 0.7161 0.6211 0.6914 0.6949 0.6416 1.4155 1.4114 1.5101 1.1413 0.9506 1.4076 0.6337 0.6061 1.0033 1.0204 0.6809 0.9699 1.4408 0.5310 1.5533 1.6816 0.7094 0.5392 2.0216 0.5653 1.6870 1.4184 0.7870 1.7705 0.8088 3.1577 0.7834 1.7820 0.9143 2.5162 2.8706 1.0263 0.9427 0.9556 1.7145 1.7347 1.3543 1.4494 1.2605 3.0455 2.0681 1.8810 1.1418 1.5066 1.4989 2.0028 3.6131 1.3263 0.8552 0.8557 0.9710 0.9584 0.9520 1.1336 2.2239 1.7748 1.3124 1.2252 1.0967 1.5440 3.9145 1.4911 1.3803 1.2991 1.4168 1.4001 1.5345 1.5295 1.6230 6.0639 5.6986 1.4090 6.6460 2.6431 1.3275 2.1159 1.3549 1.5346 1.3828 1.3218 1.4216 2.9547 1.3787 2.8861 9.3528 9.0050 13.7945 9.2815 9.5907 5.3678 5.4487 5.4672 5.5755 5.4657 5.7420 5.9821 6.0260 6.1207 6.1468 6.1658 6.2231 6.1805 6.2286 6.3529 6.2368 6.2598 6.2867 6.3370 6.3650 6.4060 6.4230 6.5003 6.5052 0.2250 0.6908 0.2446 0.1482 0.1997 0.3764 0.0914 0.5076 0.6501 0.4459 0.2988 2.5406 3.2062 1.5932 9.3600 3.8647 1.4134 0.7344 0.7856 1.3867 5.1549 3.0710 14.0898 6.8935 5.5132 4.2829 1.4894 0.9439 0.2174 6.6169 2.3504 2.9030 5.8931 14.1643 14.9618 8.7564 1.6447 0.0483 0.5189 6.6928 7.7787 6.3599 28.9362 49.0453 14.0519 31.0475 41.7586 45.4982 22.8577 24.0950 7.1522 58.1791 15.1940 3.6133 2.2804 35.7852 2.7555 33.6293 44.5906 7.0083 68.0564 9.7186 107.5101 0.3401 0.9471 7.4802 3.0529 1.2450 19.8704 16.4040 15.6402 38.7277 47.5585 13.7332 45.7899 13.9519 108.9479 42.1666 89.1410 8.1909 1.0326 22.4635 82.4309 18.0052 46.6382 0.3402 0.0393 5.5323 1.8638 1.2157 20.8857 10.5177 20.4031 19.0388 8.1846 30.3976 43.5151 465.7733 24.4583 9.7947 5.4694 0.9811 2.6960 54.5195 6.0010 10.8425 1.5842 8.9003 21.7390 53.0289 16.5925 2.4779 9.2304 15.4872 5.9532 28.5448 15.4328 11.9182 13.4052 20.4243 11.7971 1.5250 1.0305 194.1549 0.8378 22.6476 38.5865 31.9214 90.7601 35.3830 18.2687 32.9758 3.7850 20.3328 34.8946 33.2468 40.7255 1.3684 10.5899 5.1088 30.6218 0.8707 0.2814 1.8534 15.0384 20.8671 19.3923 39.2257 19.3348 16.3337 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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