Gaussian 09 GINC-KIMIK2068 CBGUSER 000213953 EM64L-G09RevD.01 25-Nov-2017 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 419.7756999999997 0 1 AuxInfo=1/0/N:30,27,28,29,25,26,23,24,21,22,19,16,8,9,17,14,18,20,15,11,10,12,13,1,7,6,5,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1,28.1,29.1/rA:49ClSO1O1O1NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6;s2s8;s6;s10;s5s6;s7s11;s7s12;s2;s10;s11;s13;s16;s1s17s19;s15;s15;s18;s18;s21;s22;s25s26;s23;s24;s28s29;s8;s8;s9;s9;s14;s14;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17878.inp" -scrdir="/scratch/" chk=000213953.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213953 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 35 32 16 16 16 14 14 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 20 3 4 9 15 12 8 10 12 13 14 9 31 32 33 34 11 16 13 17 14 18 35 36 21 22 19 37 20 38 23 24 20 39 25 40 26 41 28 42 29 43 27 44 27 45 46 30 47 30 48 49 1.7219 1.4481 1.4545 1.7774 1.7393 1.2126 1.4986 1.433 1.4258 1.2928 1.465 1.5254 1.114 1.1286 1.1116 1.1086 1.4143 1.4157 1.4914 1.4051 1.5223 1.492 1.1144 1.1248 1.3974 1.3976 1.3902 1.0902 1.392 1.0955 1.4009 1.4028 1.3993 1.091 1.3981 1.0952 1.3983 1.0963 1.3975 1.1002 1.3972 1.0888 1.3995 1.089 1.3992 1.0892 1.0909 1.3986 1.0887 1.3993 1.0882 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 8 8 10 13 6 6 6 9 9 31 2 2 2 8 8 33 6 6 11 10 10 13 5 5 6 7 7 11 7 7 7 12 12 35 2 2 21 10 10 19 11 11 20 13 13 23 16 16 20 1 1 17 15 15 25 15 15 26 18 18 28 18 18 29 21 21 27 22 22 27 25 25 26 23 23 30 24 24 30 28 28 29 2 2 2 2 2 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 28 28 28 29 29 29 30 30 30 4 9 15 9 15 15 10 12 12 14 9 31 32 31 32 32 8 33 34 33 34 34 11 16 16 13 17 17 6 14 14 11 18 18 12 35 36 35 36 36 21 22 22 19 37 37 20 38 38 23 24 24 20 39 39 17 19 19 25 40 40 26 41 41 28 42 42 29 43 43 27 44 44 27 45 45 26 46 46 30 47 47 30 48 48 29 49 49 120.6464 108.5825 108.3918 107.5661 107.9354 102.1719 118.8948 116.5623 123.9496 120.7552 113.4008 109.1585 107.4423 109.8465 110.2488 106.4867 112.282 110.0338 111.2597 110.6834 108.394 103.8603 122.1884 118.244 119.5669 123.1212 119.2202 117.6351 118.8334 123.0862 118.0526 126.0258 117.6281 116.2926 113.1425 112.9923 105.9662 110.4475 107.5425 106.2575 120.0437 119.7638 120.1638 120.8171 119.9141 119.2614 119.958 119.8118 120.2297 119.577 119.8913 120.5312 118.861 120.695 120.4431 119.3756 119.0692 121.5547 119.9839 120.2129 119.7969 119.9808 120.1447 119.8684 119.4631 120.1301 120.4003 119.5628 120.0903 120.3403 119.8279 120.0582 120.111 119.8279 120.0283 120.1408 120.195 119.8963 119.9073 120.257 119.5957 120.1462 120.1096 119.8652 120.0234 120.0693 120.0032 119.9262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 15 15 15 3 3 4 4 9 9 10 10 10 12 12 12 8 8 12 12 8 8 10 10 14 14 13 13 13 6 6 6 31 31 31 32 32 32 6 6 16 16 6 6 11 11 10 10 17 17 10 10 13 13 5 5 5 6 6 6 7 7 11 11 2 2 22 22 2 2 21 21 10 10 37 37 11 11 38 38 13 13 24 24 13 13 23 23 16 16 39 39 15 15 40 40 15 15 41 41 18 18 42 42 18 18 43 43 21 21 44 44 22 22 45 45 23 23 47 47 24 24 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 8 33 34 8 33 34 8 33 34 21 22 21 22 21 22 9 31 32 9 31 32 11 16 11 16 5 14 5 14 11 18 12 35 36 2 33 34 2 33 34 2 33 34 13 17 13 17 19 37 19 37 7 18 7 18 20 38 20 38 7 35 36 7 35 36 23 24 23 24 25 40 25 40 26 41 26 41 20 39 20 39 1 19 1 19 28 42 28 42 29 43 29 43 1 17 1 17 27 44 27 44 27 45 27 45 30 47 30 47 30 48 30 48 26 46 26 46 25 46 25 46 29 49 29 49 28 49 28 49 38.2933 162.0527 -83.3981 -93.8129 29.9464 144.4957 152.6891 -83.5516 30.9977 -158.2109 19.8427 -25.9711 152.0824 87.2532 -94.6933 49.8583 -72.9594 171.9488 -138.6208 98.5615 -16.5303 -141.7761 37.9124 47.372 -132.9395 -3.7755 178.0806 167.2717 -10.8722 2.9921 -179.7787 64.0775 -62.3687 -178.327 73.6721 -49.7241 -163.0146 -163.8908 72.7129 -40.5775 -46.8429 -170.2392 76.4704 -3.9113 177.8943 176.4042 -1.7902 -178.3734 2.6266 1.3235 -177.6764 -40.9259 141.8123 137.2954 -39.9665 1.0892 -178.6632 -177.2038 3.0437 122.123 -110.0911 5.4535 -59.8177 67.9683 -176.4871 113.0514 -66.6795 -69.4479 110.8211 179.69 0.6075 1.6444 -177.4382 -179.6776 -0.5763 -1.6264 177.4749 -0.1282 -179.7809 178.8782 -0.7745 179.8592 0.1127 -0.3894 179.8641 179.5331 -1.391 -0.7377 178.3381 -179.2977 1.6326 0.974 -178.0957 179.6532 -0.5996 -0.6932 179.054 -0.7004 179.9208 178.386 -0.9928 0.6645 -179.9628 -178.4393 0.9334 0.0189 179.631 -179.0544 0.5577 -0.491 179.9945 178.5763 -0.9382 -0.2581 -179.8305 179.1204 -0.452 0.276 179.8484 -179.096 0.4764 0.4586 -179.9545 -179.1513 0.4355 -0.22 -179.8072 179.2937 -0.2935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 294 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 49 49 49 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= 25651 NPrTT= 129971 LenC2= 21242 LenP2D= 63826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 3.75D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00450 0.00560 0.00797 0.00929 0.01135 0.01492 0.01626 0.01692 0.01732 0.01774 0.01892 0.01946 0.02052 0.02082 0.02084 0.02095 0.02097 0.02100 0.02102 0.02103 0.02105 0.02107 0.02109 0.02110 0.02114 0.02115 0.02118 0.02121 0.02127 0.02128 0.02147 0.02160 0.02177 0.02295 0.02810 0.03531 0.03636 0.04288 0.04740 0.05287 0.06306 0.07699 0.07945 0.08159 0.08868 0.09022 0.09757 0.11644 0.11842 0.12136 0.12278 0.13280 0.15640 0.15939 0.15952 0.15991 0.15996 0.15998 0.15998 0.15999 0.16001 0.16004 0.16011 0.16034 0.16049 0.17483 0.18026 0.19591 0.21736 0.21981 0.21999 0.22002 0.22053 0.22439 0.22528 0.23363 0.23510 0.23624 0.24325 0.24733 0.24858 0.24911 0.24980 0.25002 0.25297 0.25586 0.25674 0.28755 0.29049 0.29683 0.29781 0.30905 0.31185 0.32111 0.32151 0.32402 0.32613 0.32622 0.32874 0.33216 0.33930 0.34088 0.34215 0.34359 0.34711 0.34712 0.34789 0.34894 0.34917 0.34931 0.34954 0.34999 0.35020 0.35061 0.35575 0.38539 0.40164 0.40666 0.41380 0.41708 0.41721 0.41893 0.41973 0.43658 0.45115 0.45273 0.45588 0.45693 0.45760 0.45853 0.45998 0.46030 0.46068 0.46321 0.47372 0.53417 0.64060 0.67699 0.94832 0.98003 RFO step: Lambda=-4.77572822D-08. 1 2 0.00123435 0.00000060 0.00000023 0.00000006 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 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 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 3.44421 3.09027 3.09808 3.70033 3.59157 2.37844 2.80459 2.71059 2.68287 2.49340 2.79606 2.87653 2.10003 2.08939 2.07858 2.08212 2.70676 2.68606 2.83398 2.68746 2.89467 2.82590 2.10405 2.07783 2.65294 2.65354 2.65872 2.06916 2.64839 2.06569 2.68480 2.68531 2.66226 2.06659 2.67408 2.06948 2.67366 2.07010 2.66735 2.06743 2.66307 2.06825 2.67483 2.06913 2.67497 2.06910 2.06996 2.67195 2.07045 2.67609 2.07071 2.07129 2.14205 1.86790 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2.65292 2.65353 2.65870 2.06915 2.64838 2.06570 2.68479 2.68528 2.66228 2.06660 2.67409 2.06948 2.67366 2.07010 2.66732 2.06740 2.66306 2.06825 2.67482 2.06913 2.67497 2.06910 2.06996 2.67196 2.07045 2.67608 2.07071 2.07130 2.14204 1.86803 1.87468 1.86390 1.87103 1.81958 2.10444 2.01822 2.14144 2.07413 2.00800 1.94010 1.84172 1.88436 1.92720 1.85689 1.92117 1.79231 1.82619 2.02879 1.93433 1.94492 2.12921 2.06856 2.08448 2.14388 2.06950 2.06837 2.12083 2.15650 2.00585 2.15237 2.04730 2.08131 1.94318 1.95635 1.89633 1.89406 1.86641 1.90508 2.06065 2.05397 2.16733 2.12122 2.08737 2.07432 2.10373 2.07959 2.09987 2.11972 2.08161 2.08146 2.06574 2.10877 2.10862 2.08331 2.07817 2.12170 2.05016 2.10273 2.12978 2.05006 2.10202 2.13055 2.09642 2.08889 2.09639 2.10204 2.06591 2.11521 2.09626 2.08953 2.09735 2.09640 2.08912 2.09760 2.10579 2.08869 2.08859 2.10088 2.08737 2.09480 2.09609 2.09227 2.09483 2.08932 2.09734 2.09650 0.59684 2.76787 -1.48226 -1.72596 0.44507 2.47812 2.57992 -1.53223 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-0.00810 3.14157 3.13445 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.004799 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.213974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 2 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 20 3 4 9 15 12 8 10 12 13 14 9 31 32 33 34 11 16 13 17 14 18 35 36 21 22 19 37 20 38 23 24 20 39 25 40 26 41 28 42 29 43 27 44 27 45 46 30 47 30 48 49 1.8226 1.6353 1.6394 1.9581 1.9006 1.2586 1.4841 1.4344 1.4197 1.3194 1.4796 1.5222 1.1113 1.1057 1.0999 1.1018 1.4324 1.4214 1.4997 1.4221 1.5318 1.4954 1.1134 1.0995 1.4039 1.4042 1.4069 1.095 1.4015 1.0931 1.4207 1.421 1.4088 1.0936 1.4151 1.0951 1.4148 1.0955 1.4115 1.094 1.4092 1.0945 1.4155 1.0949 1.4155 1.0949 1.0954 1.4139 1.0956 1.4161 1.0958 1.0961 -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 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 3 3 3 4 4 9 8 8 10 13 6 6 6 9 9 31 2 2 2 8 8 33 6 6 11 10 10 13 5 5 6 7 7 11 7 7 7 12 12 35 2 2 21 10 10 19 11 11 20 13 13 23 16 16 20 1 1 17 15 15 25 15 15 26 18 18 28 18 18 29 21 21 27 22 22 27 25 25 26 23 23 30 24 24 30 28 28 29 2 2 2 2 2 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 28 28 28 29 29 29 30 30 30 4 9 15 9 15 15 10 12 12 14 9 31 32 31 32 32 8 33 34 33 34 34 11 16 16 13 17 17 6 14 14 11 18 18 12 35 36 35 36 36 21 22 22 19 37 37 20 38 38 23 24 24 20 39 39 17 19 19 25 40 40 26 41 41 28 42 42 29 43 43 27 44 44 27 45 45 26 46 46 30 47 47 30 48 48 29 49 49 122.7307 107.0228 107.4162 106.803 107.2028 104.243 120.5747 115.6338 122.6955 118.8376 115.0548 111.1652 105.524 107.9615 110.417 106.3877 110.0856 102.699 104.6232 116.2451 110.8165 111.4366 121.9986 118.5162 119.4315 122.8341 118.5733 118.5105 121.5139 123.5609 114.925 123.3204 117.3044 119.2505 111.329 112.0938 108.657 108.5203 106.9357 109.155 118.0684 117.6822 124.1784 121.5377 119.5976 118.8492 120.5343 119.1523 120.3134 121.4489 119.27 119.2585 118.3572 120.8238 120.8151 119.3646 119.0697 121.5652 117.4656 120.4788 122.0262 117.4601 120.4331 122.0749 120.1157 119.6816 120.1174 120.4376 118.3681 121.1928 120.1069 119.7211 120.1691 120.1146 119.6983 120.1839 120.6535 119.6727 119.6672 120.372 119.5975 120.0232 120.0969 119.8794 120.0237 119.7095 120.1689 120.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 15 15 15 3 3 4 4 9 9 10 10 10 12 12 12 8 8 12 12 8 8 10 10 14 14 13 13 13 6 6 6 31 31 31 32 32 32 6 6 16 16 6 6 11 11 10 10 17 17 10 10 13 13 5 5 5 6 6 6 7 7 11 11 2 2 22 22 2 2 21 21 10 10 37 37 11 11 38 38 13 13 24 24 13 13 23 23 16 16 39 39 15 15 40 40 15 15 41 41 18 18 42 42 18 18 43 43 21 21 44 44 22 22 45 45 23 23 47 47 24 24 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 8 33 34 8 33 34 8 33 34 21 22 21 22 21 22 9 31 32 9 31 32 11 16 11 16 5 14 5 14 11 18 12 35 36 2 33 34 2 33 34 2 33 34 13 17 13 17 19 37 19 37 7 18 7 18 20 38 20 38 7 35 36 7 35 36 23 24 23 24 25 40 25 40 26 41 26 41 20 39 20 39 1 19 1 19 28 42 28 42 29 43 29 43 1 17 1 17 27 44 27 44 27 45 27 45 30 47 30 47 30 48 30 48 26 46 26 46 25 46 25 46 29 49 29 49 28 49 28 34.2802 158.6863 -84.8281 -98.8092 25.5969 142.0825 147.9001 -87.6938 28.7918 -156.8116 20.2518 -23.1556 153.9078 89.8491 -93.0874 44.8471 -78.2477 166.8201 -146.8057 90.0995 -24.8328 -140.0208 37.2976 52.4761 -130.2055 0.5765 -179.2451 168.6509 -11.1706 1.2254 177.1269 71.3675 -50.4034 -171.1227 66.0068 -50.1772 -178.7409 -169.2065 74.6096 -53.9542 -53.2849 -169.4688 61.9674 -6.3603 176.987 176.3451 -0.3076 -177.0954 4.352 0.2936 -178.2591 -40.8074 143.3668 135.8473 -39.9785 0.1163 -179.8049 -176.6831 3.3956 113.9738 -122.2028 -4.5741 -66.2088 57.6147 175.2434 149.3664 -28.8891 -34.5586 147.1859 178.4686 0.4022 1.6121 -176.4543 -178.4009 -0.4137 -1.5332 176.4539 -0.0775 -179.3744 178.4857 -0.8112 179.8229 0.1016 -0.2567 -179.9781 -179.1018 -2.4549 -0.8461 175.8008 179.3515 -0.1999 1.0573 -178.494 -179.8444 -0.1223 -0.5475 179.1747 -0.5054 -179.8846 177.529 -1.8502 0.3475 179.7097 -177.6043 1.7579 -0.014 179.0036 -176.6462 2.3714 -0.4057 179.5404 179.1328 -0.9211 -0.5846 -179.6472 178.7918 -0.2708 0.6662 179.7288 -178.6928 0.3698 0.6733 -179.7886 -178.3402 1.198 -0.4633 179.9983 179.5907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.7756999999997 AuxInfo=1/0/N:30,27,28,29,25,26,23,24,21,22,19,16,8,9,17,14,18,20,15,11,10,12,13,1,7,6,5,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1,28.1,29.1/rA:49ClSO1O1O1NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6;s2s8;s6;s10;s5s6;s7s11;s7s12;s2;s10;s11;s13;s16;s1s17s19;s15;s15;s18;s18;s21;s22;s25s26;s23;s24;s28s29;s8;s8;s9;s9;s14;s14;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.400430 0.000000 8.538683 1.448052 0.000000 6.584440 1.454526 2.521854 0.000000 8.030954 4.387608 3.822712 4.803257 0.000000 5.944408 3.336758 3.603435 3.455216 2.273995 0.000000 6.258836 5.036198 5.109172 4.376899 3.452561 3.059196 0.000000 6.753418 2.746287 2.961757 3.462134 2.696267 1.498568 4.443682 0.000000 6.592945 1.777401 2.626095 2.614442 4.031957 2.527522 5.128488 1.525416 0.000000 4.512744 3.917904 4.591049 3.621624 3.592476 1.432965 3.126085 2.524748 3.015201 0.000000 4.002565 4.477312 5.193735 3.719208 4.324200 2.492530 2.482638 3.753939 4.036352 1.414269 0.000000 6.879892 4.147752 3.959590 4.248043 1.212627 1.425811 2.493287 2.487882 3.712692 2.523562 3.132098 0.000000 5.164208 4.662024 5.096305 3.759862 4.158749 2.993924 1.292793 4.344276 4.711498 2.555265 1.491382 3.042393 0.000000 6.635924 5.224858 5.126228 4.944794 2.409002 2.528206 1.464970 3.886825 4.954353 2.955761 2.920278 1.522296 2.398839 0.000000 8.227235 1.739349 2.590662 2.588268 6.002246 4.921510 6.719937 4.069412 2.736449 5.343205 5.912237 5.840472 6.223420 6.952549 0.000000 3.982757 4.567961 5.411504 4.437893 4.572677 2.444881 4.487438 2.947340 3.236613 1.415658 2.445424 3.656356 3.836367 4.186895 5.690234 0.000000 2.693342 5.462720 6.375684 4.560761 5.688746 3.761221 3.603586 4.882119 4.949360 2.432013 1.405114 4.491320 2.478421 4.143859 6.679535 2.799011 0.000000 5.375109 5.129687 5.669174 3.911652 5.449317 4.299180 2.384639 5.492711 5.540456 3.773475 2.534119 4.416544 1.492046 3.759613 6.495731 4.923249 2.940945 0.000000 2.695262 5.540662 6.553094 5.168204 5.871814 3.728991 5.185979 4.294307 4.328752 2.439897 2.826071 4.864924 4.315340 5.107936 6.490388 1.390176 2.436087 5.144567 0.000000 1.721890 5.913141 6.954596 5.201442 6.324118 4.222761 4.810324 5.083728 5.057221 2.790874 2.421873 5.185207 3.765437 5.073455 6.929200 2.401810 1.392006 4.301853 1.399336 0.000000 7.844329 2.722484 3.850231 2.950015 7.061850 5.654026 7.276492 4.968489 3.492518 5.743576 6.137593 6.713984 6.559802 7.680325 1.397418 5.936659 6.634914 6.614301 6.459923 6.775823 0.000000 9.530219 2.718822 2.928483 3.828091 6.482760 5.781458 7.715189 4.706982 3.566476 6.417916 7.114757 6.565318 7.373818 7.805224 1.397565 6.734081 7.970253 7.720289 7.637066 8.194692 2.422522 0.000000 5.749878 4.507591 5.190150 3.118973 5.931391 4.655820 3.410881 5.553130 5.239227 4.213276 3.196458 5.002855 2.500392 4.708560 5.627400 5.268863 3.553041 1.400856 5.495133 4.737437 5.592818 6.880853 0.000000 5.732224 6.523503 7.003800 5.286422 6.460810 5.491762 3.078301 6.784062 6.917957 4.891422 3.543391 5.433639 2.506057 4.461312 7.869339 5.967890 3.611559 1.402826 6.007476 4.964560 7.929377 9.093847 2.434532 0.000000 8.849823 4.022837 4.986256 4.326897 8.348794 6.989252 8.671548 6.188678 4.694664 7.068914 7.484355 8.063504 7.939572 9.069008 2.420830 7.133461 7.891108 7.927563 7.570510 7.923956 1.398143 2.798605 6.835768 9.207219 0.000000 10.375883 4.020484 4.313455 4.968230 7.864469 7.093102 9.043468 5.980701 4.750281 7.627981 8.305866 7.940140 8.625419 9.175332 2.421034 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1.420735 5.257842 4.374156 5.991066 7.093224 0.000000 6.563734 6.118238 6.130839 5.055575 6.160936 5.435981 2.860173 6.679941 6.954137 5.064218 3.810317 5.249988 2.516619 4.308162 7.709166 6.270456 4.183343 1.421003 6.503725 5.578889 8.068333 8.661199 2.451771 0.000000 9.253564 4.160033 5.228973 4.503612 8.624981 7.251578 8.925969 6.455956 5.008597 7.381714 7.764949 8.328071 8.184784 9.332142 2.409509 7.472557 8.192672 8.191786 7.922266 8.260173 1.415062 2.847110 7.263825 9.372735 0.000000 10.707537 4.156197 4.490977 5.219557 7.952461 7.215580 9.010605 6.179186 5.031584 7.804587 8.393105 8.020222 8.603670 9.231256 2.409521 8.095751 9.175381 8.808761 8.905693 9.401105 2.847012 1.414838 8.188219 9.882540 2.459744 0.000000 10.486802 4.672814 5.382199 5.383419 8.873103 7.815367 9.580592 6.856872 5.519142 8.172679 8.668892 8.773137 8.993932 9.899711 2.772668 8.327124 9.254495 9.074039 8.938837 9.372511 2.452622 2.452589 8.260791 10.199255 1.415459 1.415534 0.000000 6.139562 5.595680 6.146837 4.104819 7.582836 6.226752 4.817598 7.111573 6.762545 5.629967 4.447262 6.624777 3.833579 6.182460 6.664493 6.531111 4.384567 2.454219 6.492152 5.496776 6.569798 7.793825 1.411499 2.823588 7.701652 8.759451 8.718411 0.000000 7.231850 6.894830 6.953607 5.697122 7.457165 6.697534 4.247353 7.855105 7.956263 6.283701 4.989454 6.587006 3.816013 5.707931 8.285676 7.425482 5.149508 2.456453 7.533176 6.492964 8.505731 9.243768 2.829504 1.409237 9.714795 10.360655 10.572617 2.447310 0.000000 7.042776 6.674448 6.966968 5.305452 8.092593 7.039063 5.061001 8.048119 7.878389 6.524573 5.250386 7.186232 4.334382 6.518350 7.824002 7.540817 5.234681 2.839266 7.530720 6.459453 7.837846 8.854349 2.451470 2.448033 8.953400 9.846997 9.891600 1.413934 1.416127 0.000000 7.077337 3.841506 4.110978 4.702871 3.141443 2.151410 5.155854 1.111288 2.143673 2.985941 4.373818 2.994112 5.134541 4.345248 5.067298 2.993867 5.384955 6.401945 4.349225 5.363978 5.910182 5.550558 6.707196 7.565477 7.054787 6.759639 7.418425 8.062964 8.788522 9.012609 0.000000 7.903383 2.972471 2.609939 4.121780 2.235642 2.074479 4.548843 1.105657 2.171129 3.394164 4.468913 2.455730 4.728906 3.964265 4.356374 4.037208 5.735771 5.850490 5.408403 6.108668 5.486436 4.636852 6.207590 6.884038 6.650806 5.975863 6.852131 7.474091 8.044677 8.310138 1.775038 0.000000 5.771231 2.447668 3.727983 2.779659 4.832708 2.834840 5.338901 2.237798 1.099936 2.773233 3.731130 4.213059 4.695584 5.221549 3.391401 2.623927 4.364628 5.504313 3.483698 4.253702 3.738027 4.422007 5.244889 6.880456 4.977244 5.505511 5.730223 6.452870 7.838305 7.658646 2.658160 3.128859 0.000000 7.569117 2.477423 3.263815 3.685790 4.716399 3.478505 6.207548 2.173274 1.101813 4.068794 5.168029 4.570724 5.863772 5.911040 2.898087 4.068160 6.035823 6.720837 5.134345 6.011385 3.696976 3.381219 6.550243 8.001334 4.692568 4.450998 5.001030 7.706446 8.971102 8.846249 2.447135 2.533538 1.819258 0.000000 5.970469 5.792250 5.743927 5.595608 3.171374 2.735919 2.160603 4.129695 5.241798 2.673622 2.698834 2.160917 2.702853 1.113414 7.661162 3.627404 3.668429 4.119178 4.402267 4.397053 8.360851 8.452261 5.216142 4.708986 9.758522 9.836228 10.416255 6.511130 6.112192 6.894963 4.424194 4.483095 5.311544 6.196952 0.000000 7.634758 6.035359 5.490908 6.079449 2.549256 3.386384 2.106923 4.585352 5.824809 3.928757 3.933166 2.129933 3.300057 1.099538 7.907761 5.093940 5.107913 4.506060 6.045628 6.028775 8.816921 8.474314 5.750452 4.752231 10.181836 9.889042 10.656844 6.920549 6.118059 7.083315 5.023310 4.497442 6.189574 6.691033 1.803354 0.000000 4.952866 4.660546 5.497347 4.768357 4.605739 2.666180 5.191704 2.705020 3.015415 2.180987 3.456129 3.835138 4.749385 4.561759 5.909641 1.094954 3.905729 5.958004 2.159864 3.408346 6.284364 6.811135 6.138086 7.221499 7.491994 7.935832 8.228989 7.498536 8.405789 8.530406 2.342832 3.770417 2.561438 3.641907 4.151555 5.487059 0.000000 2.919036 5.891616 6.695086 4.627072 6.486219 4.674890 3.852929 5.856835 5.896123 3.444329 2.175303 5.239965 2.695860 4.580002 7.380182 3.904121 1.093114 2.719624 3.440421 2.169207 7.378738 8.636365 2.830000 3.650909 8.705573 9.785053 9.812189 3.795474 4.438674 4.499852 6.409607 6.608272 5.296903 6.960818 4.228252 5.520425 4.998799 0.000000 2.928510 6.150342 7.314811 5.643676 6.779454 4.633421 6.270678 5.001708 4.881877 3.460218 3.955096 5.769369 5.452069 5.986837 7.210840 2.179950 3.443124 6.317432 1.093594 2.181548 7.126861 8.364021 6.243531 7.564860 8.260744 9.340619 9.288625 7.420540 8.558197 8.496945 4.817559 6.098293 3.982622 5.537657 5.318133 6.992203 2.495729 4.342268 0.000000 7.139041 2.946324 4.419048 2.651810 7.405488 5.681335 7.146513 5.223507 3.799434 5.528965 5.738595 6.845197 6.248137 7.645163 2.174804 5.655107 6.042639 6.235540 5.972974 6.147853 1.095123 3.461403 5.269438 7.496029 2.201202 3.941077 3.457542 5.834137 7.901561 7.169124 5.919869 5.660693 3.464619 3.954749 7.966419 8.588086 5.898960 6.523068 6.418929 0.000000 10.110047 2.936420 2.618836 4.396569 5.927496 5.598509 7.331568 4.592505 3.850895 6.472847 7.130973 6.160695 7.173523 7.424969 2.174880 7.006824 8.164034 7.577318 8.055131 8.565751 3.461330 1.095452 7.280554 8.575653 3.941501 2.201782 3.458145 8.050527 9.238887 9.005194 5.274385 4.120149 4.665826 3.423782 8.132530 7.960220 6.845872 8.820562 8.645696 4.344840 0.000000 4.899556 3.868226 4.753159 2.307621 6.144155 4.398057 3.971043 5.160180 4.716329 3.712971 2.787256 5.123345 2.762307 5.018954 5.107293 4.500714 2.897509 2.180541 4.578666 3.854645 5.071688 6.356504 1.094038 3.442427 6.365227 7.420438 7.422023 2.176915 3.922316 3.441823 6.051260 5.687451 4.308357 5.688249 5.255666 5.961760 5.412919 2.840308 5.511993 4.290819 6.641627 0.000000 7.028667 6.614682 6.437239 5.742496 5.858819 5.474022 2.549685 6.798586 7.299370 5.229766 4.075794 5.023483 2.693891 3.876300 8.315008 6.484522 4.584625 2.166800 6.814313 5.969591 8.804358 9.185212 3.434482 1.094473 10.138012 10.466883 10.894260 3.917758 2.186656 3.447808 7.621826 6.927102 7.313557 8.345980 4.294214 4.105893 7.384454 4.142704 7.881832 8.291516 8.984916 4.334134 0.000000 9.304974 5.021369 6.204760 5.099129 9.530778 8.002703 9.606889 7.280017 5.790433 7.971438 8.271014 9.143828 8.759435 10.072376 3.407767 7.958216 8.529054 8.668930 8.233813 8.506554 2.176606 3.941964 7.618634 9.854608 1.094939 3.450538 2.181782 7.941691 10.104840 9.226319 7.843829 7.575385 5.586508 5.523493 10.432188 10.969882 8.023329 8.981821 8.491479 2.538940 5.036182 6.701664 10.686457 0.000000 11.745137 5.015564 5.079391 6.190036 8.432399 7.944998 9.745338 6.842070 5.825947 8.655084 9.293538 8.643045 9.442807 9.906313 3.407673 8.972684 10.146349 9.679992 9.853392 10.393486 3.941829 2.176146 9.127509 10.699116 3.450600 1.094923 2.181995 9.688729 11.181928 10.716249 7.370040 6.504382 6.404228 5.158118 10.560494 10.484928 8.746470 10.769995 10.283602 5.035693 2.539281 8.405272 11.232899 4.353117 0.000000 11.390165 5.768120 6.436503 6.438050 9.929587 8.896124 10.669586 7.904992 6.562935 9.240329 9.735608 9.856963 10.071057 10.994134 3.868043 9.342396 10.276850 10.110161 9.908732 10.350884 3.442414 3.442295 9.248195 11.219136 2.176803 2.176810 1.095376 9.629069 11.534371 10.795244 8.418826 7.889533 6.745883 5.984726 11.507141 11.745951 9.215157 10.818207 10.201516 4.364154 4.364758 8.412870 11.936742 2.507994 2.508219 0.000000 6.330868 5.750394 6.475970 4.202612 8.320283 6.823869 5.769895 7.553303 6.991195 6.190408 5.111406 7.376914 4.713887 7.077957 6.532552 6.946840 4.925640 3.444411 6.816049 5.853184 6.226483 7.695806 2.172642 3.919036 7.233794 8.519979 8.316157 1.095635 3.441232 2.179419 8.497450 7.954290 6.605871 7.856345 7.384595 7.870348 7.880118 4.383544 7.656239 5.441512 8.088234 2.501913 5.013067 7.346351 9.476983 9.156816 0.000000 8.115312 7.875782 7.803457 6.743241 8.123336 7.578458 4.913353 8.770316 8.954903 7.222301 5.932678 7.321702 4.689332 6.333138 9.268413 8.390957 6.094736 3.447814 8.504058 7.441639 9.526820 10.165621 3.925276 2.173761 10.713940 11.279874 11.529661 3.441150 1.095774 2.181514 9.696027 8.896024 8.880976 9.965914 6.751236 6.588237 9.365999 5.341685 9.529501 8.953136 10.107847 5.017970 2.522056 11.111767 12.061414 12.479322 4.348181 0.000000 7.814694 7.530500 7.823870 6.149252 9.139086 8.108991 6.130739 9.075156 8.831220 7.591761 6.319711 8.261616 5.430443 7.595881 8.525591 8.571363 6.222263 3.935343 8.500056 7.389688 8.447960 9.529485 3.444270 3.441127 9.462464 10.430186 10.400596 2.181352 2.182803 1.096081 10.054091 9.318599 8.597649 9.765092 7.978364 8.125625 9.563607 5.432027 9.431546 7.781436 9.725358 4.346939 4.356526 9.659478 11.285052 11.243306 2.513051 2.514435 0.000000 0.1637248 0.0925081 0.0902589 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= 331 332 332 332 332 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 25651 NPrTT= 129971 LenC2= 21108 LenP2D= 63135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.35D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 334 334 334 334 334 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2078.41589924325 -2078.26521766758 0.150681575673 -2078.86506444050 -0.599846772926 -2078.80911601052 0.055948429981 -2079.05995063639 -0.250834625874 -2079.13583851253 -0.075887876136 -2079.13900042431 -0.003161911776 -2079.14043766655 -0.001437242247 -2079.14058483877 -0.000147172215 -2079.14059259160 -0.000007752831 -2079.14073712698 -0.000144535379 -2079.14075402174 -0.000016894759 -2079.14074731736 0.000006704373 -2079.14075513610 -0.000007818733 -2079.14075541336 -0.000000277258 -2079.14075542162 -0.000000008269 -2079.14075542225 -0.000000000628 -2079.14075542222 0.000000000035 -2079.14075542231 -0.000000000094 -2079.14075542 19 2.073256823847e+03 -1.136194362134e+04 3.970213024827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398844 IEndB= 398844 NGot= 402653184 MDV= 402396651 LenX= 402396651 LenY= 402270894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67523465e+00 4.40322836e-01 2.82820807e+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 17 16 8 8 8 7 7 6 6 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 -0.024599066 -0.017120553 0.036473566 0.046352339 0.041801675 0.099458498 0.044237938 0.068373706 -0.172064021 -0.127339132 -0.132721880 0.017687652 0.035567950 0.036556504 -0.049440707 0.001669839 -0.007819273 0.001799945 -0.003140004 0.002294411 -0.015490697 -0.003992355 0.010070469 -0.013363771 -0.019261600 0.050338636 0.047367015 0.005117599 0.012049887 -0.006751656 0.000082136 -0.001392375 -0.009421679 -0.023651221 -0.022773108 0.041447180 0.003104858 -0.008252133 0.012986059 -0.011198884 0.004471014 -0.016128586 0.050430309 -0.019344184 0.025648984 0.005354008 0.003023226 -0.004701230 -0.003919271 -0.005604779 0.000467834 -0.002408155 0.009417835 -0.001371141 0.001378184 0.003748782 0.007528119 0.012251111 0.008625614 -0.019644254 -0.015599529 -0.005513826 0.006377562 0.001458635 0.012905618 -0.012838080 0.014871231 0.004622836 0.006540026 -0.004700051 0.003224331 -0.002396705 0.000372003 -0.005271921 0.005182977 0.006625886 0.001863094 -0.002575393 0.009618128 -0.003320700 0.005675915 0.007340006 -0.004853711 0.001208946 -0.008920500 -0.004545222 -0.002470205 -0.001444529 -0.010706785 0.000106938 0.003224695 -0.003640738 -0.001372829 -0.009326277 -0.003339887 0.010893431 0.002700057 -0.005963253 -0.007437913 0.002395380 -0.003879624 -0.008043851 0.002615730 -0.001892766 0.003595055 0.005915718 0.000959326 0.013689797 0.001540637 0.002182614 0.000445732 0.001273809 0.000942515 -0.000237769 -0.000059581 0.000740515 0.002018072 -0.001327404 0.000256118 -0.001065437 -0.001600043 -0.000212816 -0.000373126 -0.003382345 -0.000918292 -0.000731484 -0.003048893 0.003480422 -0.000949293 -0.000701644 -0.002520441 0.002797871 0.003070715 0.001476082 -0.001545660 0.002668832 -0.001030329 0.001361721 0.003815558 -0.003031897 0.000597541 -0.004706335 -0.002356112 -0.000985710 -0.000726469 -0.005398624 0.000044758 0.172064021 0.027079440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2079.23272134381 -2079.23276096826 -0.000039624449 -2079.23275506028 0.000005907977 -2079.23276134602 -0.000006285742 -2079.23276147867 -0.000000132643 -2079.23276152166 -0.000000042992 -2079.23276152539 -0.000000003738 -2079.23276152551 -0.000000000120 -2079.23276152563 -0.000000000114 -2079.23276152561 0.000000000015 -2079.23276153 10 2.070878584202e+03 -1.124979689877e+04 3.916111178727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398844 IEndB= 398844 NGot= 402653184 MDV= 402396651 LenX= 402396651 LenY= 402270894 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711795 -88.291666 -18.764256 -18.762753 -18.751095 -14.059706 -13.998572 -10.013036 -9.979715 -9.977808 -9.968513 -9.967710 -9.967466 -9.955650 -9.946562 -9.945886 -9.944423 -9.942098 -9.941814 -9.941078 -9.939983 -9.938070 -9.934228 -9.933279 -9.910559 -9.902867 -9.900063 -9.899242 -9.897636 -9.897029 -9.190785 -7.883886 -7.016602 -7.002798 -7.002433 -5.903860 -5.901879 -5.900782 -0.968521 -0.965339 -0.890052 -0.876671 -0.852379 -0.821489 -0.816030 -0.774044 -0.769862 -0.748939 -0.722789 -0.720517 -0.712673 -0.693869 -0.685566 -0.667654 -0.662035 -0.641473 -0.606938 -0.597124 -0.583126 -0.575306 -0.557276 -0.553268 -0.540512 -0.526821 -0.509108 -0.498226 -0.483437 -0.466034 -0.461702 -0.455748 -0.445998 -0.443343 -0.441396 -0.436314 -0.431310 -0.423411 -0.416371 -0.412062 -0.410726 -0.409591 -0.401769 -0.390815 -0.386819 -0.382744 -0.374300 -0.366775 -0.366035 -0.363147 -0.360978 -0.358764 -0.349562 -0.345665 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2.986005 3.001681 2.977413 2.996099 3.008729 3.045873 2.869463 2.773251 2.788281 3.101316 2.832917 2.806989 2.650581 2.878336 2.853128 2.990012 2.850696 2.769521 2.725895 2.761227 3.055366 3.021606 2.812736 2.828553 2.977847 3.293040 3.199405 3.951107 3.241054 3.033251 3.797577 3.597835 3.957206 4.299776 5.122997 13.857289 13.870768 13.827999 16.518503 16.522685 16.570156 29.757559 34.869030 57.407981 57.409359 57.405455 57.406028 57.410113 57.406912 57.406347 57.411103 57.406673 57.405554 57.406450 57.387421 57.391434 57.391697 57.402516 57.395273 57.400236 57.400283 57.398912 57.391796 57.382479 57.385620 57.381403 80.071769 80.067982 105.856982 105.853266 105.845041 495.396536 561.937715 2.070878584202D+03 PT17279.100S 2017-11-25T22:44:46.000+01:00 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 Cl S O O O N N C C 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 0.000126 1.112687 -0.566370 -0.605137 -0.201489 -0.262025 0.043123 -0.403595 -0.670797 0.284231 0.282873 0.192774 -0.131952 -0.607419 -0.084251 -0.323868 -0.311343 0.370756 -0.249826 -0.207599 -0.249937 -0.268699 -0.414592 -0.409942 -0.208113 -0.202810 -0.220531 -0.246064 -0.238336 -0.239630 0.232118 0.317211 0.308009 0.289284 0.236112 0.270671 0.253655 0.284129 0.259918 0.280637 0.287511 0.339701 0.253177 0.246186 0.246456 0.243819 0.230946 0.229231 0.228984 0.00000 -14.05971 -13.99857 -10.01304 -9.97972 -9.97781 -9.96851 -9.96771 -9.96747 -9.95565 -9.94656 -9.94589 -9.94442 -9.94210 -9.94181 -9.94108 -9.93998 -9.93807 -9.93423 -9.93328 -9.91056 -9.90287 -9.90006 -9.89924 -9.89764 -9.89703 -9.19079 -7.88389 -7.01660 -7.00280 -7.00243 -5.90386 -5.90188 -5.90078 -0.96852 -0.96534 -0.89005 -0.87667 -0.85238 -0.82149 -0.81603 -0.77404 -0.76986 -0.74894 -0.72279 -0.72052 -0.71267 -0.69387 -0.68557 -0.66765 -0.66203 -0.64147 -0.60694 -0.59712 -0.58313 -0.57531 -0.55728 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97468 1.01018 1.08916 0.92723 1.79704 1.80028 1.79016 0.22804 0.22765 0.22828 0.84753 0.89028 0.76318 0.86578 0.92013 0.72098 0.74103 1.22738 0.97775 1.00543 1.12983 0.62109 1.79717 1.79752 1.79665 0.20926 0.20939 0.20857 0.70033 0.70370 0.70106 0.47272 0.44804 0.34835 1.13287 0.85890 0.97949 1.02378 1.22210 1.20875 0.82613 0.49587 0.49540 0.28362 1.13284 0.85896 0.97248 1.02853 1.05539 1.06295 1.14872 0.40630 0.41368 0.47875 1.13254 0.85916 0.97638 0.85992 1.20269 1.02311 1.14735 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0.93864 0.84291 0.12225 0.14235 0.09336 0.50805 0.25180 0.49567 0.18810 0.50486 0.18764 0.50554 0.21863 0.50516 0.26309 0.51129 0.21632 0.51587 0.23078 0.50889 0.19260 0.51120 0.22778 0.50691 0.20569 0.50595 0.19952 0.51123 0.20248 0.51212 0.22097 0.51376 0.24292 0.51363 0.24198 0.51419 0.24595 0.51621 0.25603 0.51605 0.25766 0.51610 0.25697 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 Cl S O O O N N C C 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 -0.048430 0.904734 -0.526921 -0.558602 -0.232879 -0.236488 -0.025634 -0.383231 -0.612214 0.278716 0.258336 0.194427 -0.009338 -0.604329 -0.028879 -0.340713 -0.335905 0.295026 -0.244103 -0.139567 -0.263914 -0.273853 -0.332827 -0.391351 -0.204950 -0.202203 -0.216326 -0.248540 -0.231905 -0.238563 0.240155 0.316236 0.307492 0.275836 0.231750 0.272387 0.253350 0.298507 0.261025 0.287403 0.294523 0.286294 0.266908 0.243319 0.244395 0.239863 0.227762 0.226294 0.226930 0.00000 1.97596372e+00 5.08906322e-01 2.52212717e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0224 1.2935 6.4106 8.2458 -154.4451 -176.6790 -202.5976 -0.0851 17.2842 10.0913 23.4621 1.2283 -24.6904 -0.0851 17.2842 10.0913 275.3256 -36.5464 -64.4112 -6.1899 -24.1155 -46.9355 30.2357 -26.6947 9.5970 -30.9005 -9007.7655 -4151.1830 -4011.6128 -318.0040 247.0703 46.2596 78.6655 104.6030 0.9063 -2395.9499 -2366.8814 -1387.3962 -157.6408 113.2966 -80.8913 0 -2079.2327615 5.215E-9 1.49E-5 17.4435057,0.9131741,-18.3566798,-0.063294,12.8503592,7.5026318 C01 [X(C23H19Cl1N2O3S1)] 1.9759637 0.5089063 2.5221272 @ 0.000010087 0.000009108 -0.000022665 -0.000014617 -0.000037952 -0.000031319 0.000002418 -0.000013875 0.000008563 0.000021932 0.000020302 0.000005006 -0.000016052 -0.000004892 0.000027993 -0.000011018 0.000009570 0.000009161 -0.000011098 -0.000009007 -0.000010737 0.000030695 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AuxInfo=1/0/N:30,27,28,29,25,26,23,24,21,22,19,16,8,9,17,14,18,20,15,11,10,12,13,1,7,6,5,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1,28.1,29.1/rA:49ClSO1O1O1NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6;s2s8;s6;s10;s5s6;s7s11;s7s12;s2;s10;s11;s13;s16;s1s17s19;s15;s15;s18;s18;s21;s22;s25s26;s23;s24;s28s29;s8;s8;s9;s9;s14;s14;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213953 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H19ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.7756999999997 0 1 AuxInfo=1/0/N:30,27,28,29,25,26,23,24,21,22,19,16,8,9,17,14,18,20,15,11,10,12,13,1,7,6,5,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1,28.1,29.1/rA:49ClSO1O1O1NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6;s2s8;s6;s10;s5s6;s7s11;s7s12;s2;s10;s11;s13;s16;s1s17s19;s15;s15;s18;s18;s21;s22;s25s26;s23;s24;s28s29;s8;s8;s9;s9;s14;s14;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18868.inp" -scrdir="/scratch/" chk=000213953-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213953 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 35 32 16 16 16 14 14 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000060 0.089486 0.024606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3183.5743286034 354 820 354 114 114 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.7756999999997 AuxInfo=1/0/N:30,27,28,29,25,26,23,24,21,22,19,16,8,9,17,14,18,20,15,11,10,12,13,1,7,6,5,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1,28.1,29.1/rA:49ClSO1O1O1NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6;s2s8;s6;s10;s5s6;s7s11;s7s12;s2;s10;s11;s13;s16;s1s17s19;s15;s15;s18;s18;s21;s22;s25s26;s23;s24;s28s29;s8;s8;s9;s9;s14;s14;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.274616 0.000000 8.451229 1.635303 0.000000 6.145647 1.639434 2.874216 0.000000 8.208367 4.586654 3.847770 5.286332 0.000000 6.074713 3.339029 3.517473 3.627330 2.338312 0.000000 6.376459 4.955413 4.737909 4.524276 3.438557 3.040596 0.000000 6.896748 2.863318 3.090948 3.731634 2.732568 1.484124 4.408873 0.000000 6.701442 1.958129 2.895401 2.894487 4.121520 2.536357 5.183882 1.522194 0.000000 4.642284 3.824961 4.452623 3.537367 3.644782 1.434383 3.108380 2.534907 3.030204 0.000000 4.125727 4.292342 4.904585 3.494519 4.384235 2.507289 2.482725 3.765571 4.073932 1.432355 0.000000 6.991790 4.228475 3.868710 4.576290 1.258614 1.419712 2.486837 2.457902 3.744016 2.504609 3.146156 0.000000 5.292671 4.489220 4.693612 3.691220 4.203042 3.009026 1.319449 4.344358 4.777827 2.574896 1.499680 3.076342 0.000000 6.640518 5.238010 4.945809 5.160922 2.462135 2.488964 1.479610 3.842748 4.970078 2.857040 2.857365 1.531792 2.411112 0.000000 8.407664 1.900577 2.854283 2.853595 6.259502 5.108636 6.832625 4.311946 3.045939 5.520014 6.015243 6.048873 6.295109 7.130874 0.000000 4.097829 4.484424 5.381351 4.243231 4.634254 2.454495 4.473396 2.979653 3.212205 1.421402 2.464323 3.634213 3.860152 4.073119 5.888786 0.000000 2.791247 5.246395 6.104758 4.167232 5.760847 3.784947 3.630921 4.907912 4.983018 2.454111 1.422142 4.512148 2.511482 4.079276 6.769870 2.811022 0.000000 5.566320 4.926134 5.191112 3.782627 5.476947 4.330723 2.405694 5.515437 5.659341 3.835766 2.583966 4.450793 1.495401 3.778781 6.536982 5.000333 3.037855 0.000000 2.793159 5.408566 6.492750 4.819124 5.952003 3.758022 5.199553 4.341588 4.317198 2.468177 2.861563 4.866720 4.359016 5.007919 6.661709 1.406934 2.452735 5.252381 0.000000 1.822598 5.721586 6.783826 4.765217 6.403653 4.252312 4.834119 5.124945 5.072236 2.819692 2.451894 5.198364 3.806887 4.986504 7.052494 2.418070 1.401466 4.412916 1.408806 0.000000 8.097085 2.844985 4.102290 3.114139 7.372557 5.902447 7.531609 5.224958 3.792569 6.002486 6.360510 6.990717 6.780828 7.944994 1.403875 6.182667 6.842531 6.849084 6.684360 6.985909 0.000000 9.738502 2.839650 3.097802 4.089605 6.565630 5.857623 7.633085 4.875218 3.822556 6.519692 7.120218 6.617650 7.285665 7.825395 1.404194 6.928682 8.002508 7.583042 7.833829 8.314337 2.481427 0.000000 5.330494 4.604651 5.199468 3.153417 6.313609 4.843150 3.655889 5.786173 5.546962 4.223323 3.063744 5.297828 2.543943 4.920601 5.931800 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5.856835 5.896123 3.444329 2.175303 5.239965 2.695860 4.580002 7.380183 3.904122 1.093115 2.719624 3.440422 2.169208 7.378738 8.636365 2.830000 3.650908 8.705573 9.785053 9.812190 3.795474 4.438674 4.499852 6.409607 6.608272 5.296904 6.960819 4.228251 5.520425 4.998800 0.000000 2.928510 6.150342 7.314812 5.643676 6.779454 4.633422 6.270678 5.001709 4.881878 3.460219 3.955095 5.769370 5.452069 5.986837 7.210840 2.179950 3.443123 6.317433 1.093594 2.181548 7.126861 8.364021 6.243531 7.564860 8.260744 9.340619 9.288625 7.420540 8.558196 8.496944 4.817560 6.098293 3.982623 5.537658 5.318133 6.992204 2.495729 4.342268 0.000000 7.139041 2.946325 4.419049 2.651810 7.405489 5.681336 7.146513 5.223507 3.799435 5.528966 5.738595 6.845198 6.248138 7.645164 2.174804 5.655108 6.042639 6.235540 5.972975 6.147853 1.095122 3.461403 5.269438 7.496029 2.201201 3.941077 3.457542 5.834138 7.901562 7.169124 5.919870 5.660693 3.464620 3.954749 7.966419 8.588086 5.898960 6.523069 6.418929 0.000000 10.110047 2.936421 2.618837 4.396569 5.927496 5.598509 7.331568 4.592505 3.850896 6.472847 7.130973 6.160695 7.173524 7.424969 2.174880 7.006824 8.164034 7.577319 8.055132 8.565751 3.461331 1.095453 7.280554 8.575653 3.941503 2.201782 3.458146 8.050528 9.238887 9.005194 5.274385 4.120150 4.665827 3.423782 8.132530 7.960221 6.845872 8.820563 8.645697 4.344841 0.000000 4.899555 3.868226 4.753159 2.307621 6.144155 4.398057 3.971043 5.160180 4.716329 3.712971 2.787255 5.123346 2.762307 5.018954 5.107293 4.500715 2.897509 2.180541 4.578666 3.854645 5.071688 6.356504 1.094037 3.442427 6.365227 7.420438 7.422023 2.176915 3.922316 3.441823 6.051260 5.687451 4.308357 5.688249 5.255665 5.961761 5.412920 2.840309 5.511993 4.290819 6.641628 0.000000 7.028667 6.614681 6.437238 5.742496 5.858819 5.474023 2.549685 6.798586 7.299370 5.229766 4.075794 5.023483 2.693890 3.876300 8.315008 6.484522 4.584625 2.166799 6.814314 5.969591 8.804358 9.185212 3.434482 1.094473 10.138011 10.466882 10.894260 3.917757 2.186656 3.447807 7.621826 6.927101 7.313557 8.345980 4.294213 4.105893 7.384454 4.142703 7.881832 8.291516 8.984916 4.334134 0.000000 9.304974 5.021370 6.204760 5.099129 9.530778 8.002703 9.606889 7.280017 5.790434 7.971438 8.271014 9.143829 8.759436 10.072376 3.407767 7.958216 8.529054 8.668930 8.233813 8.506554 2.176606 3.941964 7.618633 9.854608 1.094938 3.450538 2.181781 7.941692 10.104840 9.226319 7.843830 7.575385 5.586508 5.523493 10.432187 10.969883 8.023330 8.981822 8.491480 2.538940 5.036183 6.701664 10.686457 0.000000 11.745137 5.015564 5.079391 6.190035 8.432399 7.944998 9.745338 6.842070 5.825947 8.655084 9.293538 8.643044 9.442807 9.906312 3.407672 8.972684 10.146348 9.679991 9.853391 10.393486 3.941829 2.176146 9.127508 10.699115 3.450601 1.094923 2.181995 9.688730 11.181927 10.716249 7.370040 6.504383 6.404228 5.158118 10.560493 10.484928 8.746470 10.769995 10.283603 5.035692 2.539280 8.405271 11.232898 4.353116 0.000000 11.390164 5.768120 6.436503 6.438049 9.929587 8.896124 10.669585 7.904992 6.562935 9.240329 9.735607 9.856963 10.071057 10.994134 3.868043 9.342396 10.276849 10.110161 9.908732 10.350883 3.442414 3.442295 9.248194 11.219136 2.176803 2.176811 1.095376 9.629069 11.534371 10.795244 8.418826 7.889533 6.745883 5.984726 11.507141 11.745951 9.215157 10.818207 10.201516 4.364153 4.364758 8.412869 11.936742 2.507993 2.508219 0.000000 6.330868 5.750395 6.475971 4.202612 8.320284 6.823870 5.769895 7.553303 6.991196 6.190408 5.111406 7.376915 4.713887 7.077957 6.532552 6.946841 4.925641 3.444412 6.816050 5.853184 6.226483 7.695807 2.172642 3.919037 7.233794 8.519979 8.316158 1.095635 3.441232 2.179419 8.497451 7.954291 6.605872 7.856345 7.384595 7.870349 7.880119 4.383544 7.656239 5.441512 8.088235 2.501913 5.013067 7.346351 9.476983 9.156816 0.000000 8.115312 7.875782 7.803457 6.743241 8.123336 7.578459 4.913353 8.770316 8.954903 7.222301 5.932679 7.321702 4.689332 6.333138 9.268413 8.390958 6.094737 3.447814 8.504059 7.441640 9.526821 10.165621 3.925277 2.173762 10.713940 11.279874 11.529661 3.441150 1.095774 2.181515 9.696027 8.896024 8.880976 9.965914 6.751236 6.588237 9.365999 5.341685 9.529501 8.953137 10.107847 5.017970 2.522056 11.111767 12.061414 12.479321 4.348182 0.000000 7.814694 7.530499 7.823870 6.149252 9.139086 8.108991 6.130740 9.075156 8.831220 7.591762 6.319711 8.261616 5.430443 7.595881 8.525591 8.571363 6.222263 3.935344 8.500056 7.389689 8.447960 9.529486 3.444270 3.441127 9.462464 10.430186 10.400596 2.181352 2.182803 1.096082 10.054091 9.318599 8.597650 9.765092 7.978364 8.125625 9.563608 5.432027 9.431547 7.781437 9.725358 4.346939 4.356526 9.659478 11.285051 11.243305 2.513051 2.514436 0.000000 C23H19ClN2O3S 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 0 419.7756999999997 AuxInfo=1/0/N:30,27,28,29,25,26,23,24,21,22,19,16,8,9,17,14,18,20,15,11,10,12,13,1,7,6,5,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1,28.1,29.1/rA:49ClSO1O1O1NN2CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6;s2s8;s6;s10;s5s6;s7s11;s7s12;s2;s10;s11;s13;s16;s1s17s19;s15;s15;s18;s18;s21;s22;s25s26;s23;s24;s28s29;s8;s8;s9;s9;s14;s14;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1637248 0.0925081 0.0902589 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= 25651 NPrTT= 129971 LenC2= 21108 LenP2D= 63135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.35D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 334 334 334 334 335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2078.46790445699 -2077.48665942243 0.981245034556 -2078.61724259856 -1.130583176125 -2078.79115659738 -0.173913998820 -2079.10923715477 -0.318080557397 -2079.19404241559 -0.084805260820 -2079.22344841222 -0.029405996625 -2079.23084948598 -0.007401073764 -2079.23240102989 -0.001551543906 -2079.23250354462 -0.000102514728 -2079.23253413083 -0.000030586216 -2079.23253849031 -0.000004359477 -2079.23269808359 -0.000159593283 -2079.23271135244 -0.000013268847 -2079.23270242719 0.000008925246 -2079.23271235545 -0.000009928253 -2079.23271274247 -0.000000387021 -2079.23271275348 -0.000000011018 -2079.23271275440 -0.000000000913 -2079.23271275457 -0.000000000176 -2079.23271275461 -0.000000000032 -2079.23271275 21 2.070878954179e+03 -1.124979777499e+04 3.916111779451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399424 IEndB= 399424 NGot= 402653184 MDV= 402396071 LenX= 402396071 LenY= 402270314 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652336 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 8.51D+02 9.57D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 3.64D+02 3.59D+00. 147 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 1.49D+00 1.70D-01. 147 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 9.29D-04 2.07D-03. 131 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 2.44D-07 3.30D-05. 20 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 3.31D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 1.03D-14 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 742 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.596 24.610 290.755 4.144 19.204 318.840 529.554 83.623 543.225 45.520 71.258 769.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14742.500S 2017-11-25T23:46:29.000+01:00 -100.71179 -88.29165 -18.76423 -18.76275 -18.75108 -14.05971 -13.99857 -10.01303 -9.97971 -9.97781 -9.96851 -9.96771 -9.96747 -9.95565 -9.94656 -9.94587 -9.94442 -9.94209 -9.94181 -9.94107 -9.93998 -9.93806 -9.93422 -9.93328 -9.91055 -9.90287 -9.90007 -9.89924 -9.89763 -9.89703 -9.19078 -7.88388 -7.01660 -7.00280 -7.00243 -5.90385 -5.90187 -5.90077 -0.96852 -0.96533 -0.89005 -0.87666 -0.85238 -0.82149 -0.81603 -0.77404 -0.76986 -0.74894 -0.72279 -0.72052 -0.71267 -0.69387 -0.68557 -0.66765 -0.66203 -0.64147 -0.60694 -0.59712 -0.58312 -0.57530 -0.55727 -0.55327 -0.54051 -0.52682 -0.50911 -0.49823 -0.48344 -0.46603 -0.46170 -0.45575 -0.44600 -0.44334 -0.44139 -0.43631 -0.43131 -0.42341 -0.41637 -0.41206 -0.41073 -0.40959 -0.40177 -0.39081 -0.38682 -0.38274 -0.37430 -0.36677 -0.36603 -0.36314 -0.36097 -0.35876 -0.34956 -0.34566 -0.34444 -0.33914 -0.33485 -0.32510 -0.31068 -0.29948 -0.29315 -0.28583 -0.27795 -0.26729 -0.26230 -0.25870 -0.25239 -0.25066 -0.24049 -0.23885 -0.23348 -0.22588 -0.21911 -0.21592 -0.20628 -0.19844 -0.08971 -0.08744 -0.07887 -0.07327 -0.06870 -0.05436 -0.03742 -0.02798 -0.02448 -0.02089 -0.01621 0.00469 0.00707 0.06316 0.06671 0.07045 0.07678 0.08438 0.09178 0.09337 0.10468 0.10782 0.11139 0.11477 0.11673 0.12046 0.12383 0.13533 0.13732 0.13851 0.14009 0.14453 0.14857 0.15702 0.16330 0.16782 0.17353 0.17453 0.18070 0.18125 0.18742 0.19360 0.20204 0.20844 0.21473 0.21764 0.22635 0.22743 0.23197 0.23592 0.24217 0.24545 0.24782 0.25103 0.26074 0.26367 0.26925 0.27528 0.27864 0.28418 0.29296 0.29474 0.29793 0.30441 0.30836 0.31442 0.31533 0.31927 0.32427 0.32706 0.33384 0.34024 0.34388 0.34630 0.34780 0.35053 0.35372 0.36167 0.36471 0.36961 0.37132 0.37543 0.37963 0.37973 0.38416 0.38453 0.39122 0.39144 0.39734 0.40148 0.40527 0.40956 0.41177 0.41947 0.42493 0.42862 0.43364 0.44113 0.44682 0.44841 0.45789 0.46321 0.46518 0.47322 0.47785 0.48113 0.49735 0.50096 0.50428 0.52313 0.52900 0.53296 0.53720 0.55665 0.56212 0.56558 0.57146 0.57354 0.58674 0.59010 0.59404 0.60551 0.61464 0.61727 0.62158 0.63438 0.63758 0.64068 0.65033 0.66166 0.67308 0.67851 0.68130 0.68634 0.68947 0.69657 0.70477 0.72092 0.72307 0.73679 0.74489 0.76910 0.77335 0.78059 0.79699 0.80806 0.81891 0.83578 0.85293 0.85952 0.86815 0.87504 0.88265 0.89560 0.90341 0.91071 0.91880 0.92648 0.92836 0.93382 0.94007 0.94895 0.95098 0.98221 0.98773 0.98974 0.99706 1.00000 1.01047 1.02127 1.02416 1.05270 1.06488 1.09152 1.09821 1.10588 1.12449 1.12709 1.13225 1.14131 1.14814 1.16406 1.18917 1.19167 1.19855 1.21177 1.23629 1.26145 1.27453 1.30101 1.30406 1.32816 1.36011 1.38252 1.42562 1.44047 1.45545 1.49538 1.52062 1.54510 1.58284 1.67207 5.07656 5.16520 5.19307 5.86804 5.90101 5.90338 7.38958 8.81224 22.25080 22.26508 22.40475 22.44426 22.48221 22.50224 22.52260 22.52746 22.55507 22.56726 22.58556 22.59616 22.60603 22.60926 22.63611 22.64066 22.67639 22.68637 22.69728 22.71432 22.73856 22.76811 22.78915 31.53747 31.55514 41.42301 41.44543 41.54062 191.63474 217.71639 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 Cl S O O O N N C C 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 -0.048442 0.905101 -0.527050 -0.558645 -0.232959 -0.236818 -0.025618 -0.383355 -0.612169 0.279076 0.258081 0.194669 -0.009311 -0.604244 -0.029028 -0.340693 -0.335944 0.295228 -0.244172 -0.139509 -0.263831 -0.273909 -0.333016 -0.391355 -0.204967 -0.202230 -0.216320 -0.248504 -0.231886 -0.238607 0.240174 0.316256 0.307464 0.275806 0.231717 0.272385 0.253379 0.298475 0.261042 0.287435 0.294512 0.286324 0.266900 0.243327 0.244401 0.239856 0.227741 0.226281 0.226947 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 29 30 Cl S O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.048442 0.905101 -0.527050 -0.558645 -0.232959 -0.236818 -0.025618 0.173075 -0.028899 0.279076 0.258081 0.194669 -0.009311 -0.100142 -0.029028 -0.087313 -0.037468 0.295228 0.016871 -0.139509 0.023605 0.020603 -0.046692 -0.124455 0.038359 0.042171 0.023536 -0.020763 -0.005605 -0.011659 0.00000 -1.98811204e+00 -1.16890132e+00 2.28192052e+00 3.14596159e+02 2.46097216e+01 2.90754977e+02 4.14366680e+00 1.92043900e+01 3.18840429e+02 -12.8475 -6.9876 -0.0016 0.0006 0.0011 1.6665 5.4740 13.9823 24.2187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.4998 13.6546 24.1643 36.5884 38.7646 51.8253 67.9649 70.7656 73.3940 85.2053 115.7867 131.7155 152.9551 165.6226 178.2390 189.9701 209.9824 239.1701 245.7536 250.1109 274.4170 281.7742 319.7266 322.4832 326.9252 339.2013 341.7550 368.5466 399.0017 403.5364 404.3280 420.8556 446.1348 456.0336 458.7215 484.2745 500.0772 519.7609 540.5245 549.7583 578.5158 602.5092 604.3722 615.6799 646.1499 656.7684 673.3069 681.9905 692.1106 695.0312 718.2918 750.7704 760.6084 778.0429 785.3157 786.6347 819.5140 849.6502 853.7232 857.8530 895.4590 902.7254 917.5795 929.8223 930.7855 935.1568 945.2414 953.0248 976.5807 978.7387 979.3739 984.3611 990.5827 994.3738 998.0510 1006.5955 1008.1582 1019.8877 1030.7421 1047.7208 1075.0696 1085.4693 1090.5022 1104.4835 1134.8867 1154.3734 1163.5183 1171.8954 1173.7899 1175.6477 1187.7184 1192.0356 1216.6806 1246.5846 1268.2573 1277.1631 1297.1213 1300.5565 1305.5319 1321.7868 1329.2958 1361.4780 1373.6201 1381.9791 1382.8427 1388.5201 1408.9156 1434.6979 1436.2644 1451.2677 1459.9484 1465.5098 1470.0359 1482.8552 1545.3129 1571.5328 1576.8493 1587.6819 1591.7093 1603.6270 1610.2529 1621.7085 2933.7193 2954.7887 3041.5109 3050.9405 3105.7296 3124.2965 3137.1759 3137.2166 3138.6697 3143.4200 3145.0812 3151.3842 3152.5791 3162.5066 3162.6865 3169.6927 3170.7790 3173.8864 3173.9068 7.0110 7.3211 5.7382 5.9396 5.3380 5.4185 6.6109 6.4695 6.6049 6.6374 6.3314 6.2252 6.4549 5.7476 6.8706 5.6058 5.6160 6.6770 5.0928 3.7564 3.6199 4.3015 6.1107 5.2638 6.1495 5.2413 5.2694 7.0026 4.4721 2.8362 3.0524 5.3969 4.9957 5.4433 4.1842 3.8719 3.6789 4.5077 5.3772 4.1866 4.5027 6.4233 4.3961 6.3759 5.6211 6.8322 6.8702 4.9456 2.4084 1.6679 6.1340 3.8342 1.4491 5.7662 8.7447 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