Gaussian 09 GINC-KIMIK2026 CBGUSER 000254278 EM64L-G09RevD.01 14-Feb-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 365.1507999999997 0 1 AuxInfo=1/0/N:24,16,17,11,12,23,22,6,25,26,7,18,19,20,21,8,15,9,14,10,13,1,2,5,4,3/E:(9,10)(12,13)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:51ClClNNN2CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s3;s6;s8s9;s9;s10;s4;;s14;s11;s12s16;s4;s4;s13s15;s5s14;s13;s14s22;s15;s1s18;s2s19;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16776.inp" -scrdir="/scratch/" chk=000254278.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 000254278 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 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 21 22 22 23 24 24 24 25 25 26 26 25 26 5 7 8 13 18 19 21 7 9 27 28 29 30 10 31 32 10 11 12 16 33 17 34 20 22 15 21 23 20 24 17 35 36 25 37 38 26 39 40 41 42 23 43 44 45 46 47 48 49 50 51 1.792 1.788 1.3688 1.5025 1.5072 1.4235 1.4887 1.4831 1.3058 1.534 1.5014 1.114 1.1077 1.1114 1.1113 1.5067 1.1157 1.1196 1.406 1.403 1.4042 1.3958 1.0883 1.3958 1.089 1.4127 1.4116 1.4139 1.4743 1.4031 1.3978 1.4956 1.3991 1.0883 1.0883 1.5326 1.1159 1.1133 1.533 1.118 1.1148 1.0879 1.098 1.3927 1.0867 1.093 1.0992 1.1006 1.098 1.107 1.1057 1.1081 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 13 13 18 3 7 7 7 9 9 27 3 3 3 6 6 29 3 3 3 10 10 31 6 6 10 8 8 9 9 9 16 10 10 17 4 4 20 15 15 21 14 14 20 11 11 17 12 12 16 4 4 4 25 25 37 4 4 4 26 26 39 13 13 15 5 5 14 13 13 23 14 14 22 15 15 15 45 45 46 1 1 1 18 18 48 2 2 2 19 19 50 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 26 26 26 26 26 26 7 8 8 18 19 19 21 9 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 10 11 11 9 12 12 16 33 33 17 34 34 20 22 22 21 23 23 20 24 24 17 35 35 16 36 36 25 37 38 37 38 38 26 39 40 39 40 40 15 41 41 14 42 42 23 43 43 22 44 44 45 46 47 46 47 47 18 48 49 48 49 49 19 50 51 50 51 51 119.8151 108.7447 113.0712 118.934 118.9602 114.3598 122.6529 111.4858 109.6599 109.5275 108.5257 111.3305 106.1572 107.983 112.0179 109.2358 110.5378 109.7604 107.2921 113.4266 111.7379 105.9647 109.2934 109.6242 106.5057 120.0324 120.1491 119.809 122.5304 117.9586 119.5095 120.2945 119.9254 119.78 120.381 119.9831 119.6357 120.1292 120.6934 119.0296 120.68 118.9216 120.3976 119.9361 120.8364 119.2258 119.9816 119.9974 120.021 120.0245 119.9453 120.0302 107.6027 112.0897 111.182 110.3716 110.0076 105.6077 112.8664 108.6938 108.7626 110.1438 110.5184 105.5767 120.8202 120.2753 118.8986 118.632 126.1918 115.1759 119.8361 121.1982 118.9657 121.4493 119.204 119.3461 111.1872 111.2803 112.7863 107.569 106.9463 106.7819 107.9304 108.1943 108.1616 112.2237 112.1811 108.0057 108.0372 108.0734 107.946 112.0637 112.6003 107.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 8 8 8 5 5 5 7 7 7 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 3 3 9 9 9 27 27 27 28 28 28 7 7 27 27 28 28 3 3 31 31 32 32 6 6 11 11 6 6 10 10 8 8 9 9 9 9 33 33 10 10 34 34 4 4 22 22 4 4 20 20 21 21 23 23 15 15 23 23 15 15 21 21 14 14 24 24 14 14 14 20 20 20 11 11 35 35 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 13 13 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 15 15 15 15 21 21 21 21 23 23 23 23 20 20 20 20 24 24 24 24 24 24 17 17 17 17 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 21 21 6 29 30 6 29 30 10 31 32 10 31 32 20 22 20 22 25 37 38 25 37 38 26 39 40 26 39 40 14 42 3 29 30 3 29 30 3 29 30 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 41 15 41 23 43 23 43 20 24 20 24 5 42 5 42 22 44 22 44 13 41 13 41 45 46 47 45 46 47 12 36 12 36 1 48 49 1 48 49 1 48 49 2 50 51 2 50 51 2 50 51 14 44 14 44 -29.5651 -161.742 166.6148 -71.439 47.2918 -63.0947 58.8515 177.5822 173.6167 49.5324 -66.0746 37.9539 -86.1305 158.2626 -168.4758 15.986 -20.8498 163.612 -96.9 24.6271 142.5754 114.0489 -124.424 -6.4757 -70.4077 52.0895 166.5669 78.6346 -158.8681 -44.3908 -172.5907 7.2058 55.9679 -66.8865 174.958 -64.2455 172.9 54.7445 179.6353 56.7808 -61.3746 -26.7184 154.4109 94.1604 -84.7104 -149.3576 31.7716 -6.5099 173.9306 118.8935 -60.666 -124.7217 55.7188 1.5133 -178.9337 -179.612 -0.0591 178.9172 -0.9546 0.0439 -179.8279 179.6136 -0.5475 0.0404 179.8792 -0.0093 -179.967 179.8627 -0.0949 -0.0059 179.9246 -179.8453 0.0852 -175.0689 4.0358 0.5433 179.648 175.0736 -4.9254 -0.5131 179.4879 178.8955 -1.5715 -0.7816 178.7514 142.6988 -37.1197 -37.6288 142.5527 0.8191 -178.9081 -178.859 1.4138 0.1079 -179.009 -179.4327 1.4505 68.7463 -51.1478 -171.128 -111.7174 128.3885 8.4082 -0.0098 -179.9402 179.9479 0.0174 179.9401 60.8148 -61.0004 57.3472 -61.7781 176.4067 -58.7978 -177.923 60.2617 179.6243 60.6749 -61.2615 57.9423 -61.0072 177.0564 -58.3326 -177.2821 60.7816 -0.1697 179.5571 179.8293 -0.4439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 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= 23005 NPrTT= 114145 LenC2= 16844 LenP2D= 50622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00323 0.00343 0.00429 0.00552 0.00660 0.00782 0.00805 0.00884 0.00985 0.01239 0.01394 0.01533 0.01604 0.01706 0.01719 0.01876 0.01922 0.01946 0.01986 0.02007 0.02077 0.02085 0.02094 0.02104 0.02119 0.02119 0.02124 0.02131 0.02455 0.02567 0.03162 0.03221 0.04378 0.04494 0.04517 0.04602 0.04684 0.05408 0.05457 0.05516 0.05550 0.05710 0.05764 0.06068 0.06591 0.07152 0.07214 0.08672 0.08835 0.09012 0.09183 0.09305 0.10171 0.10503 0.12066 0.12786 0.12933 0.15327 0.15895 0.15985 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16017 0.16048 0.16073 0.16129 0.16324 0.18553 0.19172 0.20301 0.21598 0.22002 0.22061 0.22256 0.22291 0.22353 0.22386 0.22643 0.23491 0.24089 0.24379 0.24644 0.24923 0.24998 0.25045 0.25518 0.25935 0.26890 0.27406 0.28373 0.29247 0.29640 0.30440 0.30663 0.31577 0.31789 0.31931 0.32037 0.32136 0.32188 0.32229 0.32400 0.32405 0.32465 0.32591 0.32844 0.32899 0.32955 0.33021 0.33082 0.33149 0.33628 0.33780 0.33783 0.33883 0.34016 0.34496 0.34861 0.34969 0.35010 0.35012 0.35089 0.35105 0.35511 0.36202 0.40184 0.40639 0.40746 0.41501 0.41929 0.43270 0.44258 0.44381 0.44842 0.45307 0.45725 0.45785 0.46305 0.48127 0.57755 0.69043 RFO step: Lambda=-2.06221295D-07. 1 2 3 0.00171155 0.00000181 0.00000000 0.00000129 0.00000010 0.00000010 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 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0.00011 0.00012 -0.00300 -0.00306 -0.00295 -0.00321 -0.00327 -0.00316 0.00011 0.00006 0.00014 0.00009 0.00032 0.00067 0.00002 0.00041 0.00077 0.00012 0.00035 0.00071 0.00006 0.00008 0.00053 -0.00026 0.00002 0.00047 -0.00033 0.00015 0.00060 -0.00019 -0.00001 -0.00029 0.00028 -0.00001 3.57845 3.57916 2.60441 2.79246 2.78944 2.67967 2.78107 2.77971 2.50420 2.91396 2.87366 2.09372 2.09141 2.10547 2.08496 2.87748 2.10663 2.08854 2.68200 2.67970 2.67838 2.66519 2.07366 2.66437 2.07413 2.69474 2.70032 2.70598 2.77748 2.69028 2.67022 2.87626 2.67486 2.07036 2.07026 2.91202 2.08670 2.08733 2.91203 2.08724 2.08726 2.06915 2.08105 2.64810 2.06753 2.06847 2.09173 2.09182 2.08481 2.07713 2.07911 2.07703 2.07891 2.17199 1.95044 2.05152 2.11686 2.11819 2.04809 2.14026 1.95620 1.88945 1.91046 1.91259 1.92569 1.86696 1.90957 1.93835 1.90063 1.93195 1.90296 1.87963 1.98458 1.91963 1.86783 1.90124 1.93056 1.85559 2.09401 2.10806 2.08102 2.12906 2.06922 2.08478 2.11382 2.07846 2.09090 2.11181 2.08240 2.08897 2.11850 2.11775 2.04693 2.11681 2.05527 2.11110 2.08887 2.12211 2.07219 2.08665 2.09753 2.09900 2.08825 2.09586 2.09907 1.93265 1.93810 1.90808 1.91900 1.90395 1.86038 1.93225 1.93722 1.90872 1.91836 1.90433 1.86135 2.13732 2.09854 2.04731 2.09602 2.14658 2.04057 2.10353 2.11245 2.06720 2.13440 2.05506 2.09372 1.95010 1.95069 1.93659 1.87070 1.87581 1.87610 1.91054 1.84860 1.84596 1.96176 1.95975 1.93008 1.91043 1.84862 1.84633 1.96131 1.96032 1.92972 -0.18510 -2.82633 2.66754 -1.47781 0.58917 -1.00058 1.13725 -3.07896 -3.02542 1.12033 -0.88830 0.57869 -1.55875 2.71580 -3.10414 0.03557 0.04745 -3.09603 -1.46592 0.67122 2.71906 1.66607 -2.47998 -0.43214 -1.47139 0.66405 2.71296 1.67981 -2.46793 -0.41902 -3.07910 0.05786 0.89486 -1.24679 2.97180 -1.21662 2.92492 0.86032 3.03737 0.89572 -1.16888 -0.45073 2.70498 1.64733 -1.48015 -2.58460 0.57111 -0.07120 3.08800 2.07633 -1.04765 -2.17336 0.98585 0.03225 -3.12711 -3.12324 0.00059 3.12115 -0.02082 -0.00643 3.13479 3.13093 -0.01296 0.00650 -3.13740 0.00519 -3.14091 -3.13602 0.00106 -0.00777 3.13700 3.13613 -0.00228 -3.13754 0.00868 0.00587 -3.13109 -3.13827 0.00602 0.00151 -3.13739 3.14090 -0.00653 0.00176 3.13751 -3.12253 0.02342 0.01654 -3.12070 0.00557 -3.14048 -3.13358 0.00356 -0.00755 3.12954 3.13972 -0.00638 1.05187 -1.04437 -3.13823 -2.09550 2.09144 -0.00242 0.00191 3.14032 -3.13517 0.00324 3.12323 1.07411 -1.11534 0.97500 -1.07413 3.01962 -1.05929 -3.10842 0.98533 3.10665 1.05786 -1.13118 0.96024 -1.08856 3.00559 -1.07508 -3.12388 0.97027 -0.00729 3.13885 3.13168 -0.00536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.008347 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.287851e-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 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 21 22 22 23 24 24 24 25 25 26 26 25 26 5 7 8 13 18 19 21 7 9 27 28 29 30 10 31 32 10 11 12 16 33 17 34 20 22 15 21 23 20 24 17 35 36 25 37 38 26 39 40 41 42 23 43 44 45 46 47 48 49 50 51 1.8932 1.8936 1.378 1.4778 1.4761 1.418 1.4715 1.4709 1.3252 1.5419 1.5207 1.1079 1.1067 1.1142 1.1033 1.5227 1.1148 1.1052 1.4192 1.418 1.4173 1.4103 1.0973 1.4099 1.0976 1.426 1.429 1.432 1.4697 1.4236 1.413 1.5221 1.4155 1.0956 1.0955 1.541 1.1042 1.1046 1.5411 1.1045 1.1045 1.0949 1.1013 1.4013 1.0941 1.0946 1.1069 1.1069 1.1032 1.0992 1.1002 1.0991 1.1001 -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 = 0.0001|-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 = -0.0001|-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 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 5 5 7 13 13 18 3 7 7 7 9 9 27 3 3 3 6 6 29 3 3 3 10 10 31 6 6 10 8 8 9 9 9 16 10 10 17 4 4 20 15 15 21 14 14 20 11 11 17 12 12 16 4 4 4 25 25 37 4 4 4 26 26 39 13 13 15 5 5 14 13 13 23 14 14 22 15 15 15 45 45 46 1 1 1 18 18 48 2 2 2 19 19 50 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 26 26 26 26 26 26 7 8 8 18 19 19 21 9 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 10 11 11 9 12 12 16 33 33 17 34 34 20 22 22 21 23 23 20 24 24 17 35 35 16 36 36 25 37 38 37 38 38 26 39 40 39 40 40 15 41 41 14 42 42 23 43 43 22 44 44 45 46 47 46 47 47 18 48 49 48 49 49 19 50 51 50 51 51 124.4478 111.7645 117.519 121.286 121.3673 117.3433 122.6342 112.0755 108.2626 109.4657 109.5883 110.3233 106.9722 109.4077 111.0454 108.8979 110.6947 109.0427 107.6984 113.7008 109.9872 107.0188 108.937 110.61 106.3243 119.98 120.7841 119.231 121.9875 118.5574 119.4476 121.1174 119.0821 119.8005 121.0016 119.3088 119.6895 121.3892 121.3363 117.2743 121.2865 117.7592 120.9541 119.6813 121.5918 118.7261 119.5548 120.1806 120.2641 119.6455 120.0849 120.2693 110.7457 111.0422 109.3212 109.9506 109.0801 106.593 110.6941 110.9972 109.3693 109.9197 109.1045 106.6542 122.4642 120.2416 117.2937 120.0989 122.9838 116.9166 120.5271 121.0311 118.4416 122.2916 117.7409 119.9669 111.7269 111.7715 110.9518 107.1807 107.4798 107.4988 109.4849 105.9302 105.7758 112.3869 112.2721 110.5741 109.4872 105.9329 105.7979 112.3572 112.2981 110.5529 -DE/DX = 0.0|-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 = -0.0001|-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 7 8 5 5 5 8 8 8 5 5 5 7 7 7 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 3 3 9 9 9 27 27 27 28 28 28 7 7 27 27 28 28 3 3 31 31 32 32 6 6 11 11 6 6 10 10 8 8 9 9 9 9 33 33 10 10 34 34 4 4 22 22 4 4 20 20 21 21 23 23 15 15 23 23 15 15 21 21 14 14 24 24 14 14 14 20 20 20 11 11 35 35 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 13 13 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 15 15 15 15 21 21 21 21 23 23 23 23 20 20 20 20 24 24 24 24 24 24 17 17 17 17 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 21 21 6 29 30 6 29 30 10 31 32 10 31 32 20 22 20 22 25 37 38 25 37 38 26 39 40 26 39 40 14 42 3 29 30 3 29 30 3 29 30 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 41 15 41 23 43 23 43 20 24 20 24 5 42 5 42 22 44 22 44 13 41 13 41 45 46 47 45 46 47 12 36 12 36 1 48 49 1 48 49 1 48 49 2 50 51 2 50 51 2 50 51 14 44 14 -10.6948 -161.9971 152.7979 -84.7215 33.7039 -57.3909 65.0897 -176.4849 -173.2935 64.2402 -50.8544 33.2259 -89.2404 155.665 -177.8862 1.9922 2.8071 -177.3145 -83.9456 38.5108 155.8411 95.3879 -142.1557 -24.8254 -84.3585 37.9913 155.3994 96.3085 -141.3416 -23.9335 -176.4161 3.2563 51.2767 -71.4131 170.2811 -69.7075 167.6027 49.2969 174.0187 51.3289 -66.9769 -25.7869 155.0158 94.4287 -84.7686 -148.0417 32.761 -4.112 176.89 118.9311 -60.0669 -124.5491 56.4528 1.8242 -179.1864 -178.966 0.0234 178.8432 -1.1801 -0.3601 179.6166 179.4008 -0.7307 0.3767 -179.7548 0.2975 -179.9588 -179.679 0.0647 -0.4413 179.7379 179.6907 -0.1301 -179.7749 0.4913 0.342 -179.3918 -179.8052 0.3657 0.0779 -179.7511 179.9324 -0.3899 0.0869 179.7646 -178.9069 1.4012 0.9337 -178.7582 0.3304 -179.941 -179.5158 0.2129 -0.4269 179.3143 179.8861 -0.3727 60.4397 -59.6631 -179.6387 -119.8796 120.0176 0.042 0.1032 179.9237 -179.6402 0.1802 178.9298 61.5032 -63.9053 55.8397 -61.5869 173.0045 -60.7131 -178.1397 56.4518 177.9935 60.5803 -64.7969 55.0166 -62.3966 172.2262 -61.6064 -179.0196 55.6032 -0.4174 179.8598 179.416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.1507999999997 AuxInfo=1/0/N:24,16,17,11,12,23,22,6,25,26,7,18,19,20,21,8,15,9,14,10,13,1,2,5,4,3/E:(9,10)(12,13)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:51ClClNNN2CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s3;s6;s8s9;s9;s10;s4;;s14;s11;s12s16;s4;s4;s13s15;s5s14;s13;s14s22;s15;s1s18;s2s19;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046831 0.0511844 0.0459164 -9.95540 -9.95264 -9.95060 -9.94910 -9.94276 -9.93485 -9.93103 -9.91702 -9.91319 -9.91177 -9.90845 -9.90724 -9.90199 -9.90165 -9.90136 -9.90088 -9.89579 -9.89356 -9.89296 -9.89292 -9.88791 -9.17621 -9.17153 -7.00166 -6.99683 -6.98812 -6.98788 -6.98350 -6.98328 -0.92710 -0.87756 -0.80256 -0.80130 -0.79483 -0.78115 -0.76132 -0.72006 -0.70686 -0.69938 -0.68905 -0.67810 -0.66793 -0.63621 -0.62398 -0.60207 -0.58994 -0.57866 -0.57066 -0.54948 -0.54211 -0.52907 -0.50734 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 2.4431 -0.2225 2.0338 3.1866 -166.1772 -181.1366 -161.7694 1.3256 -0.3440 -3.6639 3.5172 -11.4422 7.9250 1.3256 -0.3440 -3.6639 513.7232 -21.5757 50.0292 186.3141 12.8611 57.9300 134.1079 -12.0384 38.7688 -47.6773 -24972.8534 -3300.9948 -1403.0449 -272.6667 -650.9744 -85.7322 572.5782 -416.0519 504.8936 -5456.2134 -4318.2070 -765.0283 154.6065 -293.4198 58.6666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.1507999999997 AuxInfo=1/0/N:24,16,17,11,12,23,22,6,25,26,7,18,19,20,21,8,15,9,14,10,13,1,2,5,4,3/E:(9,10)(12,13)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:51ClClNNN2CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s3;s6;s8s9;s9;s10;s4;;s14;s11;s12s16;s4;s4;s13s15;s5s14;s13;s14s22;s15;s1s18;s2s19;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030363 0.0499710 0.0434380 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= 293 293 293 293 293 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= 23005 NPrTT= 114145 LenC2= 16675 LenP2D= 50001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1897.68520918364 -1897.79869070490 -0.113481521259 -1897.96385068266 -0.165159977753 -1897.33102279324 0.632827889414 -1897.97182817817 -0.640805384923 -1898.05634078213 -0.084512603963 -1898.05708292899 -0.000742146865 -1898.05734542677 -0.000262497779 -1898.05739039398 -0.000044967210 -1898.05739506501 -0.000004671027 -1898.05760046670 -0.000205401690 -1898.05760957825 -0.000009111546 -1898.05760633708 0.000003241170 -1898.05760992960 -0.000003592528 -1898.05761006124 -0.000000131634 -1898.05761006215 -0.000000000912 -1898.05761006219 -0.000000000044 -1898.05761006227 -0.000000000075 -1898.05761006 18 1.891319778381e+03 -9.184121669377e+03 3.032140880246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. 9.61191783e-01 -8.75416654e-02 8.00141722e-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 17 17 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 1 -0.012024198 0.027319360 -0.024887244 -0.023885493 -0.029157956 0.007024027 0.022530276 0.023484572 0.005894426 -0.006300729 -0.009155062 -0.017125605 -0.008426539 -0.004693154 -0.011489781 -0.003524233 -0.008507164 0.007736084 -0.002513238 -0.011855462 0.000609403 -0.009702259 -0.011657811 -0.005984586 -0.000962001 -0.001990853 0.004827590 -0.004195598 0.000338963 -0.001784540 0.002935987 -0.000874708 0.001589523 -0.001107917 0.002059236 -0.003016762 -0.016816779 0.004712881 0.002481132 0.011100960 0.002249834 0.003500182 -0.003236349 -0.001280171 0.002924970 0.011354579 -0.001015382 0.001683390 0.004751551 0.004852359 -0.008419298 0.004510617 -0.004044962 0.005674403 0.001919794 0.010886042 0.014389770 -0.000510688 0.000909514 -0.000798036 -0.013439786 -0.000367594 0.003881271 0.000053353 0.002711922 -0.003472477 0.003160571 0.006371870 -0.007716336 0.004194228 -0.009511000 0.005010408 0.008384419 -0.013517493 0.021828241 0.023541790 0.017500220 -0.011583841 -0.002962735 0.003119925 0.001861201 0.000641244 0.001044414 -0.000977954 -0.001435863 0.002216792 -0.002145091 0.002871943 0.001448696 -0.004693589 -0.002177481 -0.002967489 0.003117145 0.000779269 0.004416172 0.007154298 0.001682845 -0.002432090 0.004958862 -0.003093403 0.002250679 -0.004096975 0.005176675 0.000116582 0.000241531 0.002891081 0.002124433 -0.003629346 -0.004072465 -0.000340844 0.004827559 0.002964709 0.001293092 0.005313710 -0.003978540 0.001099848 -0.008402942 0.005563104 -0.002736019 -0.002129279 -0.000557647 -0.003441295 0.001534906 0.005034534 -0.004426252 0.001488233 -0.000838870 0.004141944 -0.001496783 0.001988882 0.000037314 0.000508838 0.003200981 0.000578357 0.005073808 0.003566228 -0.001253533 -0.000255045 -0.004309195 -0.000667913 0.000207902 -0.002034442 -0.003315962 -0.002688976 0.001722304 -0.002275965 -0.003019487 -0.003792617 0.002938174 0.001822794 -0.000622861 0.001262936 0.002648368 0.029157956 0.007827700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1898.08096618325 -1898.08098818344 -0.000022000188 -1898.08098770713 0.000000476308 -1898.08098832681 -0.000000619681 -1898.08098834772 -0.000000020906 -1898.08098835294 -0.000000005218 -1898.08098835339 -0.000000000458 -1898.08098835347 -0.000000000073 -1898.08098835345 0.000000000016 -1898.08098835 9 1.890450505575e+03 -9.119535884442e+03 3.000305755452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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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-9.948978 -9.939260 -9.934372 -9.918887 -9.917892 -9.917141 -9.912983 -9.911636 -9.907609 -9.907212 -9.907029 -9.906554 -9.900890 -9.897615 -9.897186 -9.893749 -9.893342 -9.169527 -9.168640 -6.995152 -6.994281 -6.981781 -6.981528 -6.980890 -6.980628 -0.922368 -0.883186 -0.799114 -0.779037 -0.777875 -0.769110 -0.758255 -0.719653 -0.704892 -0.698551 -0.692113 -0.678350 -0.668729 -0.640753 -0.622528 -0.602973 -0.595277 -0.584059 -0.574797 -0.548530 -0.542089 -0.529608 -0.508887 -0.488459 -0.483628 -0.475833 -0.461037 -0.449343 -0.441333 -0.429954 -0.428346 -0.425439 -0.417744 -0.410216 -0.401966 -0.395694 -0.392975 -0.382260 -0.377893 -0.375341 -0.374054 -0.369081 -0.362748 -0.361505 -0.359222 -0.355095 -0.350207 -0.345693 -0.344099 -0.340488 -0.333703 -0.325159 -0.312689 -0.309444 -0.309133 -0.298299 -0.295411 -0.291176 -0.264673 -0.259737 -0.256609 -0.255474 -0.251883 -0.224364 -0.218658 -0.215470 -0.212392 -0.195173 -0.152023 -0.056875 -0.041563 -0.039311 -0.035501 -0.028581 -0.023198 0.021147 0.066724 0.069163 0.072209 0.084608 0.086578 0.087968 0.091480 0.093386 0.095506 0.105037 0.106435 0.113945 0.116108 0.119885 0.123818 0.124186 0.131742 0.132866 0.139262 0.144046 0.148214 0.151544 0.152127 0.154360 0.159213 0.159788 0.164448 0.166748 0.173501 0.180119 0.184201 0.187751 0.191251 0.200170 0.201951 0.207595 0.217310 0.218770 0.222187 0.227927 0.233544 0.240320 0.244384 0.246093 0.250211 0.255834 0.260176 0.262265 0.269169 0.269971 0.282072 0.287972 0.293989 0.301530 0.305132 0.309956 0.313409 0.316945 0.319930 0.326996 0.329382 0.331500 0.334104 0.340415 0.345902 0.355896 0.359251 0.364867 0.367513 0.374271 0.375952 0.379838 0.385299 0.387847 0.391386 0.393794 0.400699 0.402893 0.408877 0.413177 0.414382 0.419958 0.422860 0.424868 0.426093 0.427625 0.439774 0.443334 0.453706 0.460227 0.466617 0.476301 0.479188 0.491916 0.498607 0.505559 0.517471 0.522419 0.527639 0.532666 0.548279 0.558831 0.565180 0.574386 0.598863 0.610825 0.620048 0.624195 0.627719 0.631593 0.636026 0.650122 0.654774 0.663257 0.671211 0.684904 0.708796 0.710112 0.720895 0.723261 0.726401 0.739591 0.751101 0.763335 0.766481 0.781492 0.792329 0.828530 0.841524 0.867572 0.872560 0.875051 0.886256 0.898107 0.911308 0.918583 0.925881 0.933780 0.941918 0.956195 0.963599 0.975967 0.984301 1.001026 1.008567 1.015521 1.023729 1.031623 1.041014 1.048662 1.066814 1.074686 1.079447 1.086176 1.091000 1.109218 1.115638 1.121277 1.131952 1.136719 1.144892 1.151053 1.173706 1.176757 1.187965 1.198017 1.209889 1.226910 1.237985 1.259885 1.291549 1.310622 1.322323 1.381129 1.390608 1.442400 1.457170 1.460295 1.480270 1.507174 1.540693 1.631259 5.901280 5.902665 5.903872 5.906993 5.921315 5.922662 8.656422 8.671531 22.309167 22.328589 22.475990 22.487663 22.524793 22.558009 22.565214 22.576757 22.577733 22.604074 22.613281 22.615535 22.638919 22.645679 22.662194 22.693843 22.703352 22.714966 22.767199 22.789546 22.821625 31.458590 31.543558 31.589830 217.529915 217.547031 137.017156 137.017155 22.047868 22.047241 22.046423 15.957639 15.957638 15.958067 15.958101 15.956999 15.957874 15.956758 15.954308 15.954493 15.953598 15.955242 15.956204 15.955725 15.955187 15.955420 15.954937 15.953787 15.954077 15.953423 15.953930 15.955785 21.398414 21.398418 20.480003 20.479991 20.497390 20.497726 20.497392 20.497748 1.967113 1.784955 1.594490 1.664113 2.233588 2.202398 1.821079 1.511145 1.661443 1.864550 1.809274 1.740847 1.625678 1.944600 1.549584 1.715500 1.517023 1.647769 1.628079 1.382718 1.444211 1.519755 1.514450 1.390650 1.118172 1.247368 1.201796 1.363884 1.148276 1.139119 1.126580 1.243723 1.386253 1.271957 1.293974 1.298137 1.316652 1.257022 1.370762 1.157601 1.138207 1.201517 1.637088 1.451601 1.222099 1.661493 1.295395 1.290836 1.291793 1.240801 1.424166 1.122181 1.405970 1.268760 1.191208 1.433221 1.469434 1.472751 1.950159 2.333088 2.276155 2.288624 1.795050 1.175715 1.281936 1.164336 1.795406 1.588079 1.689779 1.696659 1.406419 2.381170 1.433710 1.523721 2.461596 1.677458 1.172311 1.110414 1.314340 1.436306 1.472947 1.488556 1.572492 1.207801 1.262181 1.179422 1.233074 1.347827 1.366090 1.595299 1.489821 1.505484 1.189817 1.199229 1.301886 1.214592 1.326131 1.196582 1.586855 1.229630 1.171792 1.236451 1.275064 1.259441 1.206009 1.273492 1.271326 1.267584 1.152328 1.383001 1.411889 1.434854 1.565593 1.601721 1.312051 1.460866 1.216193 1.145116 1.369797 1.368561 1.363757 1.655249 1.642562 1.658816 1.388550 1.459648 1.393066 1.534574 1.526351 1.490960 1.546774 1.391125 1.480857 1.746891 1.689585 1.632763 1.726884 1.669974 1.797033 1.559362 1.936527 1.868207 1.868512 1.858314 1.824643 1.902950 2.206930 2.167658 1.981327 1.626206 1.815204 1.715435 1.925889 1.977838 1.907254 2.206302 2.104519 2.110108 1.998842 1.921289 2.104234 2.186745 2.030666 2.161908 1.834782 1.828612 1.824330 2.427086 1.948391 1.858250 1.940763 1.916701 2.409047 1.910257 1.974836 2.464234 2.296003 2.067705 2.078720 2.027518 2.589721 2.348995 2.348985 2.845212 2.907469 2.836000 2.524059 3.030345 2.210616 2.325478 2.541688 2.897786 3.144072 3.124668 3.072289 2.498977 2.432391 2.249322 2.416877 2.530578 2.639610 2.335341 2.261131 2.629720 2.626050 2.821048 2.845725 2.923259 2.869408 3.064318 2.983295 2.971242 2.916576 3.014642 2.940417 3.021708 2.877157 3.014198 2.983507 2.991524 2.889897 2.878316 2.794574 2.979554 2.830775 2.723515 2.763649 2.655596 2.597579 2.659947 2.729325 2.763054 2.752103 2.770821 2.789792 2.798440 2.692756 2.842452 2.752219 2.695756 2.814588 2.699667 2.785255 2.987265 2.999266 2.779560 2.814239 2.929876 3.133376 2.837800 2.875002 2.894245 2.874282 2.862116 3.056634 3.265548 4.152127 4.012977 16.530697 16.522047 16.521955 16.527248 16.559054 16.564114 34.760723 34.768337 57.411225 57.410714 57.408918 57.407316 57.411415 57.405108 57.410325 57.380318 57.403369 57.402701 57.401789 57.388451 57.396954 57.401383 57.396146 57.391324 57.393324 57.393752 57.400944 57.384369 57.385321 80.093197 80.070160 80.044772 561.709474 561.728172 1.890450505575D+03 PT8020.100S 2018-02-14T12:11:21.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74381 1.22407 0.97364 1.01219 1.07997 0.92179 1.80118 1.79549 1.79203 0.22764 0.22800 0.22817 0.90146 0.82995 0.78742 0.92577 0.81813 0.72973 0.74381 1.22406 0.97371 1.01207 1.08102 0.92263 1.79435 1.79291 1.80137 0.22801 0.22812 0.22755 0.81671 0.79825 0.90471 0.77357 0.75465 0.93236 1.15944 0.83074 0.84007 0.77976 0.87115 1.17184 0.94482 0.04955 0.36946 0.10710 1.15921 0.83103 0.81291 0.76802 0.94226 1.01303 1.10267 0.04987 0.21312 0.28722 1.15980 0.83023 0.89336 0.75659 0.87253 0.88284 1.14813 -0.07676 0.27297 0.23308 1.17422 0.81413 0.72165 0.66356 0.87373 0.91248 0.90681 0.09651 0.19634 0.18506 1.17431 0.81422 0.73091 0.65185 0.88540 0.93715 0.81222 0.07839 0.22321 0.09318 1.17431 0.81409 0.73160 0.65589 0.87285 0.90496 0.86293 0.12639 0.18165 0.15140 1.17434 0.81383 0.75385 0.39231 0.92681 0.80561 0.87549 -0.10618 0.11704 -0.04570 1.17433 0.81385 0.75363 0.39623 0.90262 0.81640 0.89334 -0.07624 0.11170 -0.03920 1.17435 0.81400 0.75198 0.53800 0.92504 0.80903 0.89920 0.07409 0.22999 0.20339 1.17434 0.81403 0.75102 0.53787 0.92982 0.81010 0.89604 0.04706 0.22524 0.18139 1.17439 0.81403 0.76733 0.29923 0.82805 0.89696 0.85534 -0.12878 -0.05947 0.05497 1.17428 0.81384 0.74978 0.44242 0.90219 0.87790 0.85439 -0.11900 -0.05403 0.06828 1.17436 0.81381 0.75433 0.39841 0.92635 0.85553 0.81408 -0.12124 -0.04117 0.09010 1.17438 0.81413 0.75510 0.51190 0.94369 0.79948 0.88113 0.15703 0.17652 0.02874 1.17438 0.81413 0.75455 0.51467 0.92757 0.80389 0.89315 0.02721 0.20907 0.13208 1.17434 0.81421 0.73305 0.64669 0.94369 0.83292 0.85126 0.19482 0.03829 0.14712 1.17436 0.81421 0.73319 0.64067 0.88408 0.82508 0.91510 0.19013 0.08635 0.15053 1.17426 0.81394 0.74305 0.54383 0.92869 0.88515 0.84725 0.18982 0.24889 0.23816 1.17426 0.81406 0.75417 0.53372 0.90272 0.82208 0.90744 0.04126 0.28105 0.17075 1.17426 0.81405 0.74401 0.53501 0.92212 0.88349 0.85424 0.04054 0.19339 0.24132 1.17437 0.81391 0.75262 0.55636 0.93626 0.87116 0.81415 0.15716 0.16574 0.17477 1.17415 0.81426 0.72315 0.73186 0.93748 0.90087 0.91209 0.26598 0.19236 0.20262 1.17440 0.81407 0.73507 0.76546 0.95532 0.82315 0.84384 0.30445 0.09132 0.12225 1.17436 0.81414 0.73207 0.76592 0.88309 0.81669 0.93558 0.20217 0.10926 0.18871 0.50669 0.25606 0.51147 0.27210 0.51083 0.26192 0.51406 0.27071 0.50877 0.26143 0.50580 0.24296 0.52037 0.23929 0.51993 0.24164 0.51977 0.24861 0.51969 0.24824 0.50887 0.24645 0.51080 0.24207 0.50948 0.24727 0.50975 0.24002 0.52157 0.24214 0.51834 0.28238 0.52122 0.24347 0.51522 0.23281 0.51186 0.26053 0.51005 0.24853 0.51468 0.24954 0.50841 0.19929 0.50853 0.21926 0.50734 0.19354 0.51032 0.21894 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 Cl Cl 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 H -0.020451 -0.009869 -0.123932 -0.179349 0.027228 -0.544478 -0.400846 -0.476087 0.292602 0.253332 -0.419068 -0.366907 0.497946 0.289942 0.335430 -0.242090 -0.250695 -0.376386 -0.413707 -0.613029 -0.401511 -0.402435 -0.416502 -0.854817 -0.629312 -0.621995 0.237241 0.216425 0.227245 0.215234 0.229803 0.251239 0.240340 0.238430 0.231624 0.232075 0.244675 0.247132 0.243251 0.250230 0.236287 0.199275 0.235309 0.251971 0.227616 0.241423 0.235783 0.292298 0.272218 0.299123 0.270738 0.00000 -9.96125 -9.96050 -9.95481 -9.95435 -9.94898 -9.93926 -9.93437 -9.91889 -9.91789 -9.91714 -9.91298 -9.91164 -9.90761 -9.90721 -9.90703 -9.90655 -9.90089 -9.89762 -9.89719 -9.89375 -9.89334 -9.16953 -9.16864 -6.99515 -6.99428 -6.98178 -6.98153 -6.98089 -6.98063 -0.92237 -0.88319 -0.79911 -0.77904 -0.77787 -0.76911 -0.75825 -0.71965 -0.70489 -0.69855 -0.69211 -0.67835 -0.66873 -0.64075 -0.62253 -0.60297 -0.59528 -0.58406 -0.57480 -0.54853 -0.54209 -0.52961 -0.50889 -0.48846 -0.48363 -0.47583 -0.46104 -0.44934 -0.44133 -0.42995 -0.42835 -0.42544 -0.41774 -0.41022 -0.40197 -0.39569 -0.39298 -0.38226 -0.37789 -0.37534 -0.37405 -0.36908 -0.36275 -0.36151 -0.35922 -0.35510 -0.35021 -0.34569 -0.34410 -0.34049 -0.33370 -0.32516 -0.31269 -0.30944 -0.30913 -0.29830 -0.29541 -0.29118 -0.26467 -0.25974 -0.25661 -0.25547 -0.25188 -0.22436 -0.21866 -0.21547 -0.21239 -0.19517 -0.15202 -0.05688 -0.04156 -0.03931 -0.03550 -0.02858 -0.02320 0.02115 0.06672 0.06916 0.07221 0.08461 0.08658 0.08797 0.09148 0.09339 0.09551 0.10504 0.10644 0.11394 0.11611 0.11988 0.12382 0.12419 0.13174 0.13287 0.13926 0.14405 0.14821 0.15154 0.15213 0.15436 0.15921 0.15979 0.16445 0.16675 0.17350 0.18012 0.18420 0.18775 0.19125 0.20017 0.20195 0.20759 0.21731 0.21877 0.22219 0.22793 0.23354 0.24032 0.24438 0.24609 0.25021 0.25583 0.26018 0.26227 0.26917 0.26997 0.28207 0.28797 0.29399 0.30153 0.30513 0.30996 0.31341 0.31695 0.31993 0.32700 0.32938 0.33150 0.33410 0.34042 0.34590 0.35590 0.35925 0.36487 0.36751 0.37427 0.37595 0.37984 0.38530 0.38785 0.39139 0.39379 0.40070 0.40289 0.40888 0.41318 0.41438 0.41996 0.42286 0.42487 0.42609 0.42763 0.43977 0.44333 0.45371 0.46023 0.46662 0.47630 0.47919 0.49192 0.49861 0.50556 0.51747 0.52242 0.52764 0.53267 0.54828 0.55883 0.56518 0.57439 0.59886 0.61082 0.62005 0.62420 0.62772 0.63159 0.63603 0.65012 0.65477 0.66326 0.67121 0.68490 0.70880 0.71011 0.72090 0.72326 0.72640 0.73959 0.75110 0.76334 0.76648 0.78149 0.79233 0.82853 0.84152 0.86757 0.87256 0.87505 0.88626 0.89811 0.91131 0.91858 0.92588 0.93378 0.94192 0.95619 0.96360 0.97597 0.98430 1.00103 1.00857 1.01552 1.02373 1.03162 1.04101 1.04866 1.06681 1.07469 1.07945 1.08618 1.09100 1.10922 1.11564 1.12128 1.13195 1.13672 1.14489 1.15105 1.17371 1.17676 1.18796 1.19802 1.20989 1.22691 1.23799 1.25989 1.29155 1.31062 1.32232 1.38113 1.39061 1.44240 1.45717 1.46029 1.48027 1.50717 1.54069 1.63126 5.90128 5.90266 5.90387 5.90699 5.92131 5.92266 8.65642 8.67153 22.30917 22.32859 22.47599 22.48766 22.52479 22.55801 22.56521 22.57676 22.57773 22.60407 22.61328 22.61554 22.63892 22.64568 22.66219 22.69384 22.70335 22.71497 22.76720 22.78955 22.82163 31.45859 31.54356 31.58983 217.52992 217.54703 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 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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 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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 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 0.74383 1.22404 0.97396 1.01235 1.08106 0.92895 1.80104 1.79638 1.78999 0.22793 0.22829 0.22875 0.89635 0.83684 0.75619 0.94177 0.87197 0.72507 0.74383 1.22404 0.97395 1.01237 1.08091 0.92896 1.79337 1.79888 1.79516 0.22851 0.22810 0.22838 0.79898 0.86866 0.82160 0.79247 0.91943 0.82825 1.15925 0.83104 0.82398 0.72952 0.88117 1.07262 1.08203 0.07776 0.24242 0.23918 1.15909 0.83119 0.80450 0.73297 0.93787 1.10910 1.04234 0.04633 0.34136 0.17313 1.15982 0.83019 0.89023 0.77582 0.85058 0.99904 1.03572 -0.07343 0.25922 0.27325 1.17424 0.81415 0.72205 0.66651 0.87119 0.89723 0.91615 0.09999 0.17410 0.19695 1.17429 0.81426 0.73043 0.64565 0.88994 0.90703 0.84640 0.07802 0.17588 0.13148 1.17428 0.81414 0.73219 0.64661 0.86934 0.85041 0.93327 0.12321 0.12203 0.20232 1.17438 0.81387 0.75191 0.42272 0.91666 0.86597 0.80387 -0.09871 -0.05327 0.12711 1.17437 0.81388 0.75226 0.42302 0.89408 0.88675 0.81121 -0.07095 -0.08189 0.13941 1.17438 0.81403 0.75138 0.55227 0.91565 0.88961 0.80876 0.06522 0.19757 0.23510 1.17437 0.81406 0.75036 0.55123 0.92128 0.88963 0.80737 0.03978 0.18629 0.22480 1.17440 0.81408 0.76525 0.30280 0.82480 0.85815 0.88706 -0.10720 0.04427 -0.04491 1.17432 0.81387 0.74844 0.47113 0.89727 0.84773 0.87184 -0.12113 0.03862 -0.06085 1.17440 0.81384 0.75183 0.43015 0.91780 0.81314 0.84046 -0.13108 0.06220 -0.00962 1.17441 0.81416 0.75481 0.52479 0.93727 0.87214 0.79630 0.15135 0.03983 0.17538 1.17441 0.81416 0.75442 0.52744 0.91983 0.88491 0.80131 0.03303 0.12537 0.21141 1.17432 0.81424 0.73466 0.63129 0.95186 0.83264 0.85505 0.20940 0.03486 0.14794 1.17432 0.81424 0.73460 0.63146 0.87185 0.86032 0.90778 0.15517 0.05710 0.18048 1.17429 0.81397 0.74187 0.55922 0.92155 0.85475 0.86774 0.17610 0.26385 0.23160 1.17427 0.81407 0.75120 0.54714 0.89550 0.85609 0.87245 0.03187 0.25990 0.21507 1.17430 0.81406 0.74279 0.55060 0.91502 0.85426 0.87307 0.03762 0.22640 0.19887 1.17437 0.81395 0.75020 0.57843 0.93565 0.81845 0.85767 0.13324 0.19311 0.16813 1.17419 0.81428 0.72165 0.74404 0.93337 0.90341 0.89385 0.27116 0.20191 0.18899 1.17450 0.81406 0.73746 0.77062 0.95546 0.82711 0.79261 0.28355 0.09241 0.13707 1.17450 0.81406 0.73754 0.77112 0.84537 0.86679 0.86262 0.20669 0.11965 0.18756 0.50951 0.25203 0.51141 0.27227 0.51049 0.26185 0.51617 0.26712 0.51006 0.26192 0.51003 0.23339 0.51635 0.25096 0.51605 0.25214 0.51609 0.25555 0.51609 0.25527 0.51258 0.23747 0.51385 0.24139 0.51262 0.23826 0.51397 0.23957 0.51906 0.25117 0.51858 0.27322 0.51833 0.25180 0.51291 0.22176 0.50817 0.26224 0.50835 0.26380 0.51269 0.25479 0.51080 0.19321 0.51095 0.22263 0.51105 0.19253 0.51089 0.22159 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 Cl Cl 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 H -0.064752 -0.065849 -0.138967 -0.177894 -0.000443 -0.532557 -0.393383 -0.467791 0.275512 0.257875 -0.403980 -0.359182 0.481315 0.318766 0.336879 -0.240435 -0.246280 -0.386253 -0.387314 -0.604936 -0.417569 -0.386981 -0.423196 -0.846841 -0.584840 -0.585902 0.238457 0.216316 0.227666 0.216702 0.228024 0.256577 0.232692 0.231811 0.228367 0.228645 0.249944 0.244757 0.249123 0.246453 0.229773 0.208195 0.229870 0.265329 0.229591 0.227850 0.232521 0.295987 0.266419 0.296416 0.267514 0.00000 1.19449192e+00 -3.48916962e-01 6.69628705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0361 -0.8869 1.7020 3.5918 -168.7592 -174.8044 -170.3609 -2.7509 2.5872 0.0891 2.5489 -3.4962 0.9473 -2.7509 2.5872 0.0891 583.6373 -33.4982 49.8553 212.0489 21.3741 7.1764 124.9417 -23.5681 25.1560 -86.6870 -26526.7862 -3068.3246 -1641.1051 -763.7020 -197.8101 -287.6703 939.6837 -275.3051 883.7300 -5338.2447 -4875.6489 -798.4464 487.6925 -219.7012 -15.3289 0 -1898.0809884 6.571E-9 3.633E-5 1.8950548,-2.5993453,0.7042905,-2.0452486,1.9235454,0.0662501 C01 [X(C21H25Cl2N3)] 1.1944919 -0.348917 0.6696287 @ -0.000033370 0.000051399 -0.000090612 -0.000068615 -0.000026618 0.000073858 0.000082196 -0.000032854 0.000046719 0.000060346 0.000045317 0.000067673 -0.000092282 0.000009559 0.000010643 0.000041193 0.000044528 0.000001710 -0.000022030 0.000022092 -0.000027114 0.000029784 0.000032005 0.000004523 -0.000030731 -0.000003638 -0.000008035 0.000001658 0.000000836 -0.000006807 0.000003617 -0.000043593 0.000026578 -0.000033388 0.000020391 -0.000008995 0.000059988 -0.000016279 0.000000395 -0.000057578 0.000004618 0.000011712 0.000049196 0.000001937 -0.000002234 0.000002363 0.000013904 -0.000016234 0.000012738 -0.000012962 0.000004542 -0.000064810 0.000091449 -0.000072726 -0.000060962 -0.000120753 -0.000023909 -0.000055238 -0.000011080 0.000007240 0.000069704 -0.000029163 -0.000028028 -0.000031488 0.000016830 -0.000005143 0.000018296 -0.000002901 0.000023412 0.000002314 0.000065023 -0.000025644 0.000052271 -0.000131769 0.000119687 0.000106741 0.000115763 -0.000068405 0.000002415 -0.000011217 -0.000005684 -0.000013240 -0.000014410 0.000001080 0.000000756 -0.000015858 0.000000293 0.000004346 -0.000022107 0.000009342 -0.000005343 -0.000015911 -0.000017180 -0.000014055 0.000006419 -0.000015142 0.000003343 0.000008091 -0.000003394 0.000008135 -0.000004213 -0.000004041 0.000005004 0.000001110 0.000000298 0.000002068 -0.000000717 -0.000005583 -0.000003165 0.000001664 -0.000000670 0.000016598 -0.000016662 -0.000013072 -0.000002810 -0.000002378 0.000028524 0.000014596 0.000017265 0.000009658 -0.000014423 -0.000000888 -0.000008803 -0.000021572 0.000019361 0.000023958 -0.000007522 -0.000008580 -0.000014869 -0.000007331 0.000005841 -0.000013318 0.000001068 -0.000007750 -0.000003691 -0.000004555 -0.000021342 0.000003748 0.000001129 -0.000013812 0.000015935 0.000003293 0.000011449 -0.000008404 -0.000000009 0.000016378 -0.000003141 -0.000006842 -0.000011766 0.000001606 -0.000003798 -0.000024009 0.000007743 365.1507999999997 AuxInfo=1/0/N:24,16,17,11,12,23,22,6,25,26,7,18,19,20,21,8,15,9,14,10,13,1,2,5,4,3/E:(9,10)(12,13)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:51ClClNNN2CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s3;s6;s8s9;s9;s10;s4;;s14;s11;s12s16;s4;s4;s13s15;s5s14;s13;s14s22;s15;s1s18;s2s19;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000254278 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.1507999999997 0 1 AuxInfo=1/0/N:24,16,17,11,12,23,22,6,25,26,7,18,19,20,21,8,15,9,14,10,13,1,2,5,4,3/E:(9,10)(12,13)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:51ClClNNN2CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s3;s6;s8s9;s9;s10;s4;;s14;s11;s12s16;s4;s4;s13s15;s5s14;s13;s14s22;s15;s1s18;s2s19;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17635.inp" -scrdir="/scratch/" chk=000254278-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 000254278 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 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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| 0.000356 0.000070 0.090149 0.024049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.717932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.6986109708 326 748 326 103 103 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 C21H25Cl2N3 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 0 365.1507999999997 AuxInfo=1/0/N:24,16,17,11,12,23,22,6,25,26,7,18,19,20,21,8,15,9,14,10,13,1,2,5,4,3/E:(9,10)(12,13)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2/rA:51ClClNNN2CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s3;s6;s8s9;s9;s10;s4;;s14;s11;s12s16;s4;s4;s13s15;s5s14;s13;s14s22;s15;s1s18;s2s19;s6;s6;s7;s7;s8;s8;s11;s12;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030363 0.0499710 0.0434380 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= 23005 NPrTT= 114145 LenC2= 16675 LenP2D= 50001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1897.71970821459 -1897.81386032463 -0.094152110035 -1897.95412161550 -0.140261290871 -1897.49672115640 0.457400459096 -1898.03112266026 -0.534401503856 -1898.07816188061 -0.047039220348 -1898.08042564505 -0.002263764442 -1898.08058393243 -0.000158287382 -1898.08064413011 -0.000060197678 -1898.08065306948 -0.000008939370 -1898.08092006262 -0.000266993142 -1898.08092888856 -0.000008825941 -1898.08092110836 0.000007780204 -1898.08092986161 -0.000008753253 -1898.08093022302 -0.000000361411 -1898.08093022704 -0.000000004024 -1898.08093022714 -0.000000000098 -1898.08093022727 -0.000000000129 -1898.08093022728 -0.000000000011 -1898.08093023 19 1.890450764762e+03 -9.119536449738e+03 3.000306143778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 939523256 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= 600000000 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= 2.30D-14 1.00D-09 XBig12= 1.38D+03 3.09D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 4.66D+02 3.97D+00. 153 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.06D+00 7.88D-02. 153 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 5.93D-04 1.69D-03. 95 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 7.20D-08 2.04D-05. 7 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 7.10D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.32D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.517 5.626 290.292 -2.789 -13.703 143.744 845.712 20.390 545.476 -16.706 -41.961 239.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7347S 2018-02-14T12:42:10.000+01:00 -100.69092 -100.69003 -14.04180 -14.03665 -14.01989 -9.96124 -9.96050 -9.95481 -9.95434 -9.94897 -9.93927 -9.93437 -9.91888 -9.91789 -9.91714 -9.91298 -9.91163 -9.90761 -9.90721 -9.90703 -9.90655 -9.90089 -9.89761 -9.89717 -9.89374 -9.89334 -9.16952 -9.16864 -6.99515 -6.99428 -6.98178 -6.98153 -6.98089 -6.98063 -0.92237 -0.88318 -0.79911 -0.77903 -0.77787 -0.76911 -0.75825 -0.71965 -0.70489 -0.69855 -0.69211 -0.67835 -0.66873 -0.64075 -0.62253 -0.60297 -0.59528 -0.58406 -0.57480 -0.54853 -0.54209 -0.52961 -0.50889 -0.48846 -0.48362 -0.47583 -0.46103 -0.44934 -0.44133 -0.42995 -0.42834 -0.42544 -0.41774 -0.41021 -0.40196 -0.39569 -0.39297 -0.38226 -0.37789 -0.37534 -0.37405 -0.36908 -0.36275 -0.36150 -0.35922 -0.35510 -0.35020 -0.34569 -0.34410 -0.34049 -0.33370 -0.32516 -0.31269 -0.30944 -0.30913 -0.29829 -0.29541 -0.29117 -0.26467 -0.25974 -0.25661 -0.25547 -0.25188 -0.22436 -0.21865 -0.21547 -0.21239 -0.19517 -0.15202 -0.05687 -0.04156 -0.03931 -0.03550 -0.02858 -0.02320 0.02116 0.06673 0.06916 0.07221 0.08463 0.08658 0.08797 0.09148 0.09339 0.09551 0.10504 0.10644 0.11395 0.11611 0.11989 0.12383 0.12419 0.13175 0.13287 0.13926 0.14405 0.14822 0.15156 0.15213 0.15437 0.15922 0.15979 0.16445 0.16675 0.17351 0.18014 0.18420 0.18775 0.19127 0.20017 0.20195 0.20759 0.21732 0.21877 0.22220 0.22793 0.23355 0.24032 0.24439 0.24610 0.25023 0.25586 0.26020 0.26227 0.26919 0.27001 0.28211 0.28798 0.29398 0.30152 0.30513 0.30999 0.31342 0.31695 0.31994 0.32701 0.32939 0.33151 0.33413 0.34041 0.34591 0.35590 0.35926 0.36487 0.36752 0.37427 0.37596 0.37983 0.38530 0.38786 0.39138 0.39380 0.40069 0.40290 0.40882 0.41315 0.41438 0.41996 0.42294 0.42488 0.42609 0.42762 0.43981 0.44334 0.45371 0.46021 0.46659 0.47631 0.47920 0.49192 0.49866 0.50556 0.51747 0.52242 0.52764 0.53269 0.54831 0.55883 0.56518 0.57438 0.59886 0.61080 0.62004 0.62420 0.62772 0.63159 0.63604 0.65012 0.65478 0.66324 0.67119 0.68490 0.70882 0.71011 0.72090 0.72325 0.72641 0.73958 0.75110 0.76336 0.76650 0.78150 0.79232 0.82855 0.84152 0.86757 0.87256 0.87506 0.88627 0.89811 0.91130 0.91859 0.92588 0.93378 0.94191 0.95620 0.96360 0.97597 0.98430 1.00104 1.00855 1.01552 1.02373 1.03160 1.04101 1.04867 1.06681 1.07469 1.07944 1.08617 1.09099 1.10923 1.11564 1.12129 1.13194 1.13672 1.14490 1.15105 1.17371 1.17678 1.18798 1.19803 1.20991 1.22692 1.23799 1.25989 1.29155 1.31064 1.32233 1.38114 1.39064 1.44241 1.45718 1.46029 1.48028 1.50718 1.54071 1.63128 5.90128 5.90268 5.90387 5.90700 5.92131 5.92266 8.65642 8.67153 22.30917 22.32859 22.47599 22.48767 22.52479 22.55801 22.56522 22.57676 22.57773 22.60408 22.61328 22.61554 22.63892 22.64568 22.66219 22.69385 22.70335 22.71497 22.76720 22.78955 22.82163 31.45859 31.54358 31.58983 217.52992 217.54703 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 Cl Cl 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 H -0.064730 -0.065817 -0.139062 -0.177971 -0.000508 -0.532376 -0.393525 -0.467626 0.275429 0.257951 -0.403903 -0.359328 0.481375 0.318765 0.336876 -0.240438 -0.246235 -0.386119 -0.387237 -0.604989 -0.417522 -0.386903 -0.423187 -0.846876 -0.584925 -0.585944 0.238433 0.216288 0.227697 0.216704 0.227991 0.256551 0.232686 0.231861 0.228373 0.228628 0.249898 0.244722 0.249111 0.246433 0.229773 0.208192 0.229850 0.265298 0.229611 0.227876 0.232524 0.295998 0.266430 0.296396 0.267503 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 Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C -0.064730 -0.065817 -0.139062 -0.177971 -0.000508 -0.077656 0.050876 0.016916 0.275429 0.257951 -0.171217 -0.127467 0.481375 0.318765 0.336876 -0.012066 -0.017607 0.108502 0.108306 -0.375216 -0.209331 -0.157053 -0.157889 -0.156865 -0.022497 -0.022045 0.00000 1.19495955e+00 -6.86046489e-01 3.12351575e-01 5.22516542e+02 5.62600470e+00 2.90292372e+02 -2.78905530e+00 -1.37027927e+01 1.43744462e+02 -5.2417 -3.4968 -0.0029 -0.0026 -0.0025 5.7728 12.0737 20.6533 24.8159 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 11.5691 20.5755 24.8024 27.0124 33.6375 43.8165 52.9221 69.1350 92.3649 111.1038 124.9465 142.4208 151.2688 167.5468 180.9757 192.2107 202.5930 212.4780 218.2545 220.1306 241.0781 252.3152 263.7419 295.9341 321.7717 346.6333 384.5069 387.8361 414.1009 428.9981 453.7190 462.1665 484.5521 496.4001 503.1073 550.9114 558.8995 568.9740 589.4371 593.2742 649.4241 665.0602 689.0864 703.8967 714.3568 729.8571 738.5756 749.7897 779.5061 782.2614 788.8166 821.7799 842.1890 850.3902 854.6315 869.5470 881.0109 891.8013 920.5049 940.8545 964.8844 974.9272 985.3098 988.1732 997.3083 1004.9867 1005.2685 1033.7509 1035.5545 1038.6137 1040.6060 1041.6520 1050.7105 1090.5365 1114.4380 1120.1821 1134.1209 1158.5202 1169.1100 1174.9637 1188.9747 1206.2414 1210.4264 1223.7487 1231.6903 1243.2801 1252.8915 1254.8943 1256.6117 1272.1300 1277.4671 1293.7908 1295.2966 1302.6415 1332.4092 1346.8612 1350.7277 1354.6770 1361.0063 1365.3684 1381.7638 1388.6873 1394.7750 1402.0573 1437.3802 1443.4203 1450.4347 1457.1158 1457.6873 1466.2292 1471.1986 1473.6331 1478.8892 1484.5689 1494.2021 1503.4136 1509.7264 1547.4341 1575.7662 1597.3476 1618.8216 1624.6270 2904.4897 2917.8961 2970.0125 2980.6981 3011.0799 3016.8311 3029.1627 3037.6734 3045.1742 3049.7681 3060.6218 3062.6677 3063.1030 3067.7438 3072.9407 3080.6274 3113.5373 3117.8570 3138.8220 3138.9886 3142.1256 3148.2163 3149.1644 3161.1268 3163.9429 6.9394 4.7209 7.4908 9.7493 5.9685 5.0252 5.5398 4.0850 2.8845 2.6499 2.6853 3.7672 4.9307 1.4209 2.5770 3.4195 3.3682 3.6432 3.2512 3.4110 5.0880 3.1487 2.8144 2.8179 3.8294 4.9240 3.5691 3.8707 4.5793 2.8075 3.4473 3.1388 4.7316 3.8001 3.9371 4.2903 4.6758 4.0683 3.0860 5.0079 4.2378 4.9566 5.4389 4.6969 3.3913 4.3358 3.1841 1.3278 1.3861 1.5586 1.2264 1.4064 3.7167 2.8118 1.7988 1.3185 1.5610 4.8908 2.4909 1.3945 2.1419 1.3556 1.5056 1.5233 1.4085 2.3084 1.5402 4.2234 3.7443 2.2679 2.2094 1.6501 1.5956 2.8088 2.0206 1.4136 1.7692 2.2515 1.4717 1.0664 1.1875 2.0845 1.6848 2.2854 1.4369 2.3033 1.3402 1.1903 1.4859 1.5241 1.5606 1.2004 1.3948 1.4320 1.6065 1.4978 1.2491 1.4839 3.4045 1.6608 1.8222 3.7875 1.5965 1.7322 2.8956 2.3737 1.1217 1.0968 1.1020 1.1051 1.1245 1.0481 1.2343 1.1593 2.3634 1.1411 2.1899 6.3670 5.4301 6.7678 6.4620 6.2511 1.0711 1.0704 1.0376 1.0609 1.0599 1.0606 1.0880 1.0993 1.0974 1.0876 1.0880 1.0598 1.0609 1.0977 1.1028 1.0977 1.0867 1.0893 1.0900 1.0928 1.0867 1.1116 1.1115 1.1005 1.0956 0.0005 0.0012 0.0027 0.0042 0.0040 0.0057 0.0091 0.0115 0.0145 0.0193 0.0247 0.0450 0.0665 0.0235 0.0497 0.0744 0.0815 0.0969 0.0912 0.0974 0.1742 0.1181 0.1153 0.1454 0.2336 0.3486 0.3109 0.3430 0.4627 0.3044 0.4181 0.3950 0.6545 0.5517 0.5871 0.7672 0.8605 0.7760 0.6317 1.0385 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