Gaussian 09 GINC-KIMIK2022 CBGUSER 000149922 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 409.6980999999997 0 1 AuxInfo=1/0/N:24,26,27,11,28,29,14,16,17,23,25,12,18,21,13,20,15,22,30,19,1,9,10,6,8,7,4,5,3,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1/rA:52ClOO1O1O1NNN2NNCC3C3CC3CC3C3C3C3C3C3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s8s12;s6s11;s2s13;s7s11;s15;s9s12;s3s6s12;s4s17s18;s8;s2s21;s21;s17;s1s22;s7;s7;s23;s25s28;s5s10s23;s11;s11;s14;s14;s16;s16;s6;s24;s24;s24;s26;s26;s26;s27;s27;s27;s28;s9;s9;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1158.inp" -scrdir="/scratch/" chk=000149922.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149922 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 35 16 16 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 21 21 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 29 25 15 22 19 20 30 14 19 37 16 26 27 13 21 18 48 49 30 51 52 14 16 31 32 13 18 19 15 33 34 17 35 36 20 24 20 22 23 25 28 30 38 39 40 29 41 42 43 44 45 46 29 47 50 1.7261 1.3894 1.3711 1.2239 1.2306 1.2418 1.4454 1.3788 1.0162 1.4579 1.4641 1.464 1.3002 1.4009 1.3695 1.0124 1.0121 1.3902 1.015 1.0145 1.5274 1.5314 1.0953 1.0986 1.494 1.3452 1.4788 1.4873 1.0942 1.0959 1.3392 1.0982 1.0973 1.486 1.5036 1.4958 1.3959 1.3986 1.3958 1.3963 1.4577 1.0953 1.0953 1.0943 1.3933 1.0968 1.0941 1.0962 1.0958 1.0957 1.0961 1.394 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 14 14 19 16 16 26 13 18 18 48 30 30 51 14 14 14 16 16 31 13 13 18 8 8 12 6 6 6 11 11 33 2 2 13 7 7 7 11 11 35 15 15 20 9 9 12 3 3 6 4 4 17 8 8 22 2 2 21 21 21 28 17 17 17 38 38 39 1 1 22 7 7 7 41 41 42 7 7 7 44 44 45 23 23 29 25 25 28 5 5 10 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 22 19 37 37 26 27 27 21 48 49 49 51 52 52 16 31 32 31 32 32 18 19 19 12 15 15 11 33 34 33 34 34 13 17 17 11 35 36 35 36 36 20 24 24 12 20 20 6 12 12 17 18 18 22 23 23 21 25 25 28 30 30 38 39 40 39 40 40 22 29 29 41 42 43 42 43 43 44 45 46 45 46 46 29 47 47 28 50 50 10 23 23 117.712 122.6148 117.6938 119.6898 110.622 110.6327 110.2782 117.8063 119.9457 120.198 119.8561 122.0942 120.9458 116.96 114.4001 109.6602 108.4131 111.4269 107.2934 105.1616 121.87 119.3583 118.7716 119.7838 122.4213 117.7949 112.5408 107.4363 108.5726 111.5295 109.1606 107.43 118.6431 120.1844 121.1724 111.9444 111.0303 109.7315 108.8253 108.6111 106.5216 120.631 123.6091 115.7598 127.3945 113.3098 119.2956 127.0789 120.4531 112.4679 120.2231 120.541 119.2359 121.7132 119.4204 118.8664 121.7041 117.3309 120.9651 120.4552 121.0891 118.4557 110.2977 110.2952 112.9317 108.5165 107.3219 107.3157 121.5436 118.7704 119.6859 110.258 112.0331 112.3956 105.0569 107.6769 109.075 110.5529 110.5997 112.1709 106.5378 108.3734 108.4074 120.0894 120.6464 119.2642 119.938 120.9383 119.1237 121.1029 121.2905 117.6004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 19 19 19 37 37 37 14 14 37 37 26 26 26 27 27 27 16 16 16 27 27 27 16 16 16 26 26 26 21 21 13 13 48 48 49 49 51 51 52 52 16 16 16 31 31 31 32 32 32 14 14 14 31 31 31 32 32 32 18 18 19 19 13 13 19 19 13 13 18 18 8 8 12 12 2 2 13 13 15 15 24 24 15 15 15 20 20 20 9 9 12 12 8 8 23 23 8 8 22 22 2 2 21 21 21 21 30 30 21 21 28 28 1 1 22 22 23 23 47 47 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 28 28 28 28 15 15 22 22 14 14 14 14 14 14 19 19 19 19 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 13 13 21 21 18 18 18 18 30 30 30 30 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 24 24 24 24 24 24 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 28 28 28 28 30 30 30 30 29 29 29 29 29 29 29 29 13 17 21 25 11 33 34 11 33 34 3 12 3 12 11 35 36 11 35 36 41 42 43 41 42 43 44 45 46 44 45 46 12 15 22 23 12 20 12 20 5 23 5 23 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 8 15 8 15 9 20 9 20 3 6 3 6 2 17 2 17 20 24 20 24 4 18 4 18 38 39 40 38 39 40 4 17 4 17 2 25 2 25 28 30 28 30 1 29 1 29 29 47 29 47 5 10 5 10 28 50 28 50 25 50 25 50 -0.0102 179.9712 -0.0207 179.9798 -89.9978 146.8525 30.9559 89.5395 -33.6101 -149.5067 -0.0041 179.8825 -179.5326 0.3541 -60.6279 61.2167 178.7054 176.8668 -61.2886 56.2001 -173.6552 69.7237 -53.5119 -50.9432 -167.5643 69.2001 -59.2286 -176.9835 61.8558 178.0656 60.3108 -60.85 179.9777 -0.0114 -0.0205 179.9832 -179.9798 0.0545 -0.1197 179.9146 179.5461 0.4337 -0.5373 -179.6496 -61.4273 59.4032 177.9561 172.5545 -66.6149 51.938 58.2456 179.0761 -62.371 -59.4355 177.4637 61.8797 65.6563 -57.4446 -173.0286 -179.7334 57.1657 -58.4182 179.9662 -0.0442 -0.1531 179.8365 179.9986 -0.0376 0.1172 -179.919 90.009 -89.8862 -90.1066 89.9983 0.0274 -179.9539 -179.962 0.0568 -179.9669 -0.0249 0.014 179.956 179.9477 -0.097 0.0013 179.9567 -120.0512 120.0942 0.0264 59.8934 -59.9612 179.971 0.0322 -179.923 -179.9365 0.1083 0.038 -179.9625 -179.9657 0.0338 179.968 -0.0095 -0.0283 179.9941 -0.0181 179.9967 179.9823 -0.0028 -0.008 -179.971 179.9702 0.0071 90.8753 -90.0141 -89.1027 90.0079 179.9804 0.007 -0.034 179.9926 0.0395 -179.9867 -179.997 -0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133050 LenC2= 21493 LenP2D= 64584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.13D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 70 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00081 0.00244 0.00313 0.00620 0.00687 0.00777 0.00815 0.00844 0.01004 0.01242 0.01339 0.01491 0.01564 0.01700 0.01828 0.01861 0.01901 0.02007 0.02043 0.02073 0.02101 0.02141 0.02147 0.02163 0.02168 0.02171 0.02194 0.02212 0.02580 0.03006 0.03335 0.03890 0.04032 0.04290 0.04594 0.04691 0.04821 0.05183 0.05602 0.05712 0.06291 0.07028 0.07101 0.07176 0.07445 0.07536 0.07683 0.08425 0.09509 0.09679 0.11932 0.12037 0.13058 0.13233 0.13665 0.14798 0.15386 0.15666 0.15753 0.15891 0.15980 0.16002 0.16010 0.16027 0.16095 0.16134 0.16218 0.16279 0.16370 0.16530 0.18464 0.18947 0.21100 0.21530 0.22413 0.22600 0.23382 0.23864 0.24051 0.24575 0.24671 0.24861 0.24951 0.25009 0.25013 0.25111 0.25198 0.25422 0.25532 0.25724 0.26019 0.26507 0.29226 0.30566 0.30937 0.31395 0.31901 0.32082 0.32250 0.32890 0.33645 0.33935 0.33957 0.34033 0.34087 0.34118 0.34129 0.34176 0.34215 0.34253 0.34321 0.34405 0.34473 0.34556 0.34745 0.35012 0.35140 0.35239 0.35298 0.35612 0.36950 0.38474 0.38783 0.39590 0.40694 0.41567 0.43654 0.44691 0.44726 0.45398 0.45458 0.45643 0.45920 0.46571 0.46609 0.46688 0.47838 0.48588 0.49600 0.51362 0.51850 0.54886 0.56161 0.61783 0.67558 0.84946 0.86563 0.90228 1.13167 RFO step: Lambda=-4.32264555D-08. 1 2 0.00122764 0.00000069 0.00000058 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.41730 2.64898 2.64114 2.44444 2.41999 2.40253 2.78542 2.58860 1.95141 2.80047 2.78903 2.79036 2.56692 2.64755 2.54929 1.93865 1.97451 2.60551 1.93473 1.92694 2.91701 2.92055 2.09113 2.09676 2.72523 2.69136 2.84364 2.80236 2.08424 2.09723 2.60962 2.11782 2.09154 2.75042 2.85005 2.86870 2.70397 2.71571 2.65851 2.66756 2.86683 2.08027 2.08966 2.08676 2.65471 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1.97272 1.87733 1.88573 1.88329 1.91456 1.91207 1.98250 1.88280 1.88794 1.88118 2.13400 2.04163 2.10755 2.07914 2.09313 2.11078 2.13053 2.10618 2.04524 -0.08813 3.07100 -0.02117 3.13062 2.47003 0.36424 -1.68185 -0.70815 -2.81394 1.42315 0.01377 -3.08393 -3.09275 0.09274 -1.30563 0.84721 2.88948 2.73628 -1.39406 0.64820 3.05941 0.99334 -1.12028 -0.97302 -3.03908 1.13048 -0.98222 -3.04587 1.13278 3.04643 0.98278 -1.12175 3.10382 -0.05417 -0.05793 3.12065 -3.13685 0.00195 0.01196 -3.13242 -3.12278 0.07205 0.02853 -3.05982 -1.23260 0.85298 2.92282 2.91940 -1.27821 0.79164 0.89719 2.98277 -1.23057 -1.10820 2.99693 0.97207 1.00422 -1.17384 3.08449 3.03184 0.85378 -1.17107 3.02023 -0.10524 -0.14680 3.01090 -3.09608 0.04855 0.06921 -3.06934 3.03488 -0.15035 -0.13223 2.96572 0.12800 -3.03301 -3.02943 0.09274 3.11150 -0.02887 -0.01107 3.13175 3.11259 -0.04947 -0.03019 3.09092 -3.01285 1.17576 -0.89621 0.13000 -1.96457 2.24665 0.01495 -3.10725 -3.12941 0.03157 0.09789 -3.05431 -3.07919 0.05180 3.04614 -0.12903 -0.05918 3.04884 -0.01929 3.12182 3.13271 -0.00936 0.02672 -3.11680 -3.08481 0.05485 2.91939 -0.27466 -0.25470 2.83444 3.11591 -0.00813 -0.02519 3.13395 0.01641 3.14028 -3.12318 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.004769 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.525959e-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 R53 R54 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 21 21 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 29 25 15 22 19 20 30 14 19 37 16 26 27 13 21 18 48 49 30 51 52 14 16 31 32 13 18 19 15 33 34 17 35 36 20 24 20 22 23 25 28 30 38 39 40 29 41 42 43 44 45 46 29 47 50 1.8084 1.4018 1.3976 1.2935 1.2806 1.2714 1.474 1.3698 1.0326 1.4819 1.4759 1.4766 1.3584 1.401 1.349 1.0259 1.0449 1.3788 1.0238 1.0197 1.5436 1.5455 1.1066 1.1096 1.4421 1.4242 1.5048 1.4829 1.1029 1.1098 1.3809 1.1207 1.1068 1.4555 1.5082 1.5181 1.4309 1.4371 1.4068 1.4116 1.5171 1.1008 1.1058 1.1043 1.4048 1.1047 1.1037 1.1207 1.1043 1.1051 1.1203 1.4129 1.0942 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 14 14 19 16 16 26 13 18 18 48 30 30 51 14 14 14 16 16 31 13 13 18 8 8 12 6 6 6 11 11 33 2 2 13 7 7 7 11 11 35 15 15 20 9 9 12 3 3 6 4 4 17 8 8 22 2 2 21 21 21 28 17 17 17 38 38 39 1 1 22 7 7 7 41 41 42 7 7 7 44 44 45 23 23 29 25 25 28 5 5 10 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 22 19 37 37 26 27 27 21 48 49 49 51 52 52 16 31 32 31 32 32 18 19 19 12 15 15 11 33 34 33 34 34 13 17 17 11 35 36 35 36 36 20 24 24 12 20 20 6 12 12 17 18 18 22 23 23 21 25 25 28 30 30 38 39 40 39 40 40 22 29 29 41 42 43 42 43 43 44 45 46 45 46 46 29 47 47 28 50 50 10 23 23 120.3619 123.0465 120.6989 116.2235 113.3104 112.8962 111.8337 120.8765 117.0869 115.633 127.2787 120.5083 117.9403 121.5489 112.6752 108.2787 110.3216 110.1779 108.9563 106.2313 117.5362 124.565 117.8834 121.689 120.0418 118.2628 111.3054 107.9299 109.738 109.8701 110.0919 107.8161 118.268 115.9866 125.7368 112.6636 111.7817 107.7267 109.1575 108.4972 106.7839 117.1901 122.7209 120.0889 123.5044 113.7101 122.7852 121.2417 120.6921 118.0178 123.5024 118.3026 118.185 119.959 122.06 117.9486 119.9924 118.0538 121.9511 118.876 125.8812 115.2176 109.495 111.1238 111.3273 108.6272 109.5472 106.6448 119.7836 120.4806 119.7358 109.5284 110.5965 113.0266 107.5628 108.0404 107.9047 109.6994 109.5554 113.5891 107.8761 108.1685 107.7806 122.2695 116.9764 120.7539 119.127 119.9267 120.9386 122.0705 120.675 117.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 22 22 15 15 19 19 19 37 37 37 14 14 37 37 26 26 26 27 27 27 16 16 16 27 27 27 16 16 16 26 26 26 21 21 13 13 48 48 49 49 51 51 52 52 16 16 16 31 31 31 32 32 32 14 14 14 31 31 31 32 32 32 18 18 19 19 13 13 19 19 13 13 18 18 8 8 12 12 2 2 13 13 15 15 24 24 15 15 15 20 20 20 9 9 12 12 8 8 23 23 8 8 22 22 2 2 21 21 21 21 30 30 21 21 28 28 1 1 22 22 23 23 47 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 28 28 28 15 15 22 22 14 14 14 14 14 14 19 19 19 19 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 13 13 21 21 18 18 18 18 30 30 30 30 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 24 24 24 24 24 24 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 28 28 28 28 30 30 30 30 29 29 29 29 29 29 29 13 17 21 25 11 33 34 11 33 34 3 12 3 12 11 35 36 11 35 36 41 42 43 41 42 43 44 45 46 44 45 46 12 15 22 23 12 20 12 20 5 23 5 23 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 8 15 8 15 9 20 9 20 3 6 3 6 2 17 2 17 20 24 20 24 4 18 4 18 38 39 40 38 39 40 4 17 4 17 2 25 2 25 28 30 28 30 1 29 1 29 29 47 29 47 5 10 5 10 28 50 28 50 25 50 25 -5.0408 175.9619 -1.2137 179.374 141.5835 20.9441 -96.2979 -40.5217 -161.1612 81.5968 0.8021 -176.6838 -177.18 5.3341 -74.8034 48.5517 165.5651 156.7646 -79.8803 37.1331 175.2717 56.8916 -64.2121 -55.7506 -174.1308 64.7656 -56.2308 -174.4716 64.9498 174.574 56.3332 -64.2453 177.831 -3.1018 -3.3132 178.8024 -179.7165 0.1175 0.6791 -179.4869 -178.9163 4.1284 1.6504 -175.3049 -70.6194 48.8724 167.4671 167.2604 -73.2478 45.3468 51.3966 170.8884 -70.5169 -63.4771 171.7196 55.7072 57.5655 -67.2378 176.7498 173.7391 48.9359 -67.0765 173.0432 -6.04 -8.4156 172.5012 -177.3878 2.793 3.9712 -175.848 173.8762 -8.6234 -7.5873 169.9131 7.3245 -173.7858 -173.5767 5.3129 178.2877 -1.6467 -0.6243 179.4413 178.3327 -2.8428 -1.7311 177.0934 -172.5085 67.4903 -51.2269 7.5589 -112.4422 128.8405 0.8581 -178.0286 -179.3065 1.8068 5.6017 -175.0095 -176.4279 2.9609 174.5389 -7.3785 -3.3862 174.6964 -1.1043 178.8677 179.4955 -0.5324 1.5315 -178.5763 -176.7514 3.1408 167.2561 -15.7436 -14.5997 162.4006 178.5295 -0.4655 -1.4424 179.5626 0.9372 179.9217 -178.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.6980999999997 AuxInfo=1/0/N:24,26,27,11,28,29,14,16,17,23,25,12,18,21,13,20,15,22,30,19,1,9,10,6,8,7,4,5,3,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1/rA:52ClOO1O1O1NNN2NNCC3C3CC3CC3C3C3C3C3C3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s8s12;s6s11;s2s13;s7s11;s15;s9s12;s3s6s12;s4s17s18;s8;s2s21;s21;s17;s1s22;s7;s7;s23;s25s28;s5s10s23;s11;s11;s14;s14;s16;s16;s6;s24;s24;s24;s26;s26;s26;s27;s27;s27;s28;s9;s9;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1629327 0.1130899 0.0787218 -14.02909 -14.02439 -14.02395 -14.01971 -13.97947 -10.01275 -10.00216 -9.99711 -9.99514 -9.99390 -9.98336 -9.98175 -9.97038 -9.96924 -9.93621 -9.93576 -9.93110 -9.92722 -9.91866 -9.91847 -9.89859 -9.89693 -9.89575 -9.88897 -9.87922 -9.20425 -7.02996 -7.01613 -7.01525 -1.05899 -0.98230 -0.96813 -0.96685 -0.90317 -0.86666 -0.85256 -0.85064 -0.83775 -0.83206 -0.80298 -0.78071 -0.73584 -0.71557 -0.70826 -0.69502 -0.65449 -0.64034 -0.63688 -0.63301 -0.61396 -0.60246 -0.57684 -0.56232 -0.55709 -0.54285 -0.53369 -0.52551 -0.51321 -0.50279 -0.49706 -0.49164 -0.48099 -0.46433 -0.45337 -0.44989 -0.44248 -0.43846 -0.42865 -0.41914 -0.41679 -0.41244 -0.40325 -0.39763 -0.38895 -0.38162 -0.37783 -0.37399 -0.36981 -0.36576 -0.36422 -0.36281 -0.35622 -0.35185 -0.35022 -0.34636 -0.34208 -0.34094 -0.33844 -0.32954 -0.32355 -0.31789 -0.31405 -0.30813 -0.30610 -0.28703 -0.28586 -0.28277 -0.28036 -0.24346 -0.23564 -0.23414 -0.22604 -0.21709 -0.21281 -0.20926 -0.20544 -0.19278 -0.15673 -0.13089 -0.06546 -0.05931 -0.03029 -0.02668 -0.01873 -0.00558 -0.00168 0.05037 0.05807 0.06008 0.06741 0.07939 0.09213 0.09985 0.10125 0.10287 0.10716 0.11063 0.11410 0.11676 0.12317 0.12984 0.13509 0.13623 0.14213 0.15036 0.15552 0.15695 0.16149 0.16712 0.17156 0.17469 0.18102 0.18323 0.18596 0.18808 0.19116 0.19409 0.19871 0.20636 0.21019 0.21540 0.21896 0.22413 0.22484 0.22805 0.22963 0.23654 0.23876 0.24193 0.24697 0.25156 0.25844 0.25943 0.26435 0.26746 0.27188 0.27351 0.28042 0.28544 0.29407 0.29818 0.29970 0.30611 0.31058 0.31695 0.32267 0.33047 0.33392 0.33727 0.34718 0.35285 0.35354 0.35938 0.36022 0.36413 0.36683 0.37216 0.37340 0.38117 0.38236 0.38481 0.38775 0.39628 0.40164 0.40701 0.41235 0.41484 0.42154 0.42422 0.42603 0.42903 0.43690 0.43763 0.44755 0.45308 0.45538 0.46162 0.47383 0.48300 0.48467 0.49460 0.49888 0.50424 0.51797 0.52379 0.52451 0.53130 0.53763 0.54147 0.54939 0.55590 0.56857 0.57274 0.57828 0.59748 0.60549 0.60973 0.62665 0.63382 0.64233 0.64975 0.65963 0.66341 0.67383 0.67695 0.68203 0.69219 0.69813 0.71088 0.73016 0.73711 0.74687 0.75133 0.76701 0.77100 0.79566 0.80022 0.81471 0.82095 0.84108 0.84981 0.85184 0.86228 0.86597 0.87096 0.87901 0.88984 0.89841 0.90339 0.90725 0.91444 0.92136 0.93196 0.93960 0.94367 0.94879 0.95658 0.97068 0.98853 1.00750 1.01030 1.01868 1.03135 1.04077 1.04482 1.05671 1.06172 1.06767 1.08017 1.08774 1.09056 1.10410 1.10995 1.11707 1.13383 1.15133 1.15605 1.16190 1.17983 1.18985 1.20156 1.20421 1.22459 1.23343 1.23522 1.26315 1.27216 1.28814 1.30153 1.33037 1.33319 1.36166 1.36792 1.40326 1.43694 1.47646 1.52343 1.54896 1.56243 1.71723 1.73270 1.74113 1.79160 5.85944 5.89306 5.89793 8.87936 22.26454 22.33158 22.50791 22.51910 22.53682 22.56372 22.56689 22.57901 22.59585 22.60155 22.61084 22.62980 22.64325 22.64581 22.66453 22.67907 22.68998 22.76660 22.80670 22.83397 31.43895 31.47927 31.49480 31.54640 31.57059 41.52217 41.55938 41.56299 41.57172 217.79891 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 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0.00018 -0.00002 -0.00007 -0.00153 -0.00071 0.00077 0.00836 -0.00115 0.00026 -0.01224 -0.00258 -0.00126 0.00209 0.00833 -0.00817 0.00171 0.00033 -0.01054 -0.00317 -0.00027 0.00206 0.01667 0.00040 0.00224 -0.02390 -0.00288 -0.01619 -0.03859 0.02543 0.01098 -0.02453 0.00393 -0.01870 0.03630 -0.01203 0.06094 0.04948 -0.04787 -0.02893 0.04101 0.05776 0.00052 -0.00211 -0.00102 -0.01142 0.01459 -0.00342 -0.01003 -0.00164 0.01762 0.04049 0.01894 0.00627 -0.01387 -0.00440 0.05284 0.05466 0.02576 0.03442 -0.00628 -0.01546 0.00206 0.01666 -0.00483 -0.01714 0.00134 -0.00702 0.01250 0.00081 -0.00673 -0.01454 -0.00217 -0.04107 0.01795 0.00972 -0.01382 0.01010 -0.01454 -0.00524 -0.00017 0.00654 0.00116 0.02798 0.00594 -0.12469 -0.00582 -0.00358 0.02079 -0.04197 -0.02918 -0.10430 -0.84903 0.53944 -0.17282 0.28909 -0.35966 -0.90288 0.04568 -0.23539 -0.09907 0.50127 0.29329 -0.41089 -0.81961 -0.53861 -0.32590 -0.10709 -0.29827 -0.02736 -0.29275 0.53853 -0.10048 0.17874 -0.32020 0.30303 0.04195 -0.20653 -0.16186 0.00809 0.11736 0.03805 -0.17241 -0.13406 -0.15377 -0.12907 0.38400 -0.17436 -0.02140 0.10125 -0.25524 0.13413 -0.06562 0.32704 -0.09528 0.08176 -0.08290 -0.07801 0.31194 -0.05347 0.14887 0.30915 -0.42362 0.02682 0.13788 0.06339 -0.02595 0.05075 0.06636 0.08230 0.11078 -0.07459 -0.01853 -0.02037 0.01632 0.06580 0.19884 0.14664 0.05977 -0.03447 0.15490 0.02709 0.22136 -0.09256 0.12539 -0.16738 0.06538 0.25655 -0.02340 0.11452 -0.11913 -0.03149 -0.20376 -0.17239 0.19766 0.08014 0.04955 0.12366 0.11757 -0.18735 0.01355 0.17704 -0.18066 -0.30024 -0.14842 -0.05314 0.21843 -0.17197 0.05551 0.20882 -0.01636 0.02587 0.04002 -0.09225 -0.08686 0.32171 -0.05856 0.18288 -0.13567 -0.10586 0.19857 -0.06054 0.20162 -0.18796 0.07063 0.21259 0.04735 -0.07998 0.30906 -0.01636 -0.39213 0.15421 0.11107 -0.24292 0.10568 -0.29665 -0.17590 0.24668 0.67538 -0.07375 0.22642 0.44460 -1.84364 -0.64015 0.26329 -0.47720 -0.18231 -0.29759 0.25478 -0.41061 0.13808 0.12191 -0.58180 0.22651 0.38097 0.18438 0.71910 0.90064 -0.54721 -0.59786 -0.56771 -0.23692 -0.44529 -0.21404 -0.18900 -0.23995 -0.06025 -0.01302 0.28574 0.41506 -0.25413 -0.17747 0.11785 0.27800 0.00778 -0.05450 0.09812 0.02007 0.01048 -0.01344 -0.06547 -0.10588 0.02685 -0.11449 -0.06209 0.13471 0.02617 0.15729 0.16778 -0.05719 -0.14665 -0.07272 -0.01588 0.12866 -0.17792 0.22794 0.16082 0.64562 -0.48317 -0.18978 -0.35405 -0.14503 0.12936 0.01955 -0.26060 -0.24205 -0.06245 0.07284 0.00171 -0.02234 0.00622 -0.02238 -0.06683 0.01344 0.01354 -0.00614 0.02420 0.03623 0.00129 0.03737 0.00734 -0.01410 -0.00501 0.00640 0.00818 -0.00037 0.01262 0.00630 -0.00538 -0.01616 -0.02648 0.00052 -0.01252 -0.00117 -0.00643 -0.00787 0.00302 0.00897 -0.02436 -0.01349 -0.00363 -0.00421 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.9465 -1.9221 -0.3448 2.1701 -174.6904 -172.3046 -179.8463 15.9391 4.2806 10.5396 0.9234 3.3092 -4.2326 15.9391 4.2806 10.5396 113.7414 4.9660 -44.9980 28.5388 4.4221 -14.7024 13.1179 -35.0949 -65.0828 4.8161 -9762.2623 -6205.0891 -1587.3887 -189.9556 107.1058 428.0589 -2.4367 119.9935 236.7167 -2767.1230 -1920.0711 -1305.2919 -3.5011 2.4907 -128.7301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.6980999999997 AuxInfo=1/0/N:24,26,27,11,28,29,14,16,17,23,25,12,18,21,13,20,15,22,30,19,1,9,10,6,8,7,4,5,3,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1/rA:52ClOO1O1O1NNN2NNCC3C3CC3CC3C3C3C3C3C3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s8s12;s6s11;s2s13;s7s11;s15;s9s12;s3s6s12;s4s17s18;s8;s2s21;s21;s17;s1s22;s7;s7;s23;s25s28;s5s10s23;s11;s11;s14;s14;s16;s16;s6;s24;s24;s24;s26;s26;s26;s27;s27;s27;s28;s9;s9;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1633706 0.1032554 0.0724279 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= 333 334 334 335 335 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133050 LenC2= 21182 LenP2D= 63619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.18D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 331 331 331 331 331 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1807.60708891521 -1806.20455972811 1.402529187109 -1807.48199630972 -1.277436581618 -1808.01217144098 -0.530175131255 -1808.06884159211 -0.056670151127 -1808.17604356448 -0.107201972375 -1808.21696408256 -0.040920518078 -1808.22828499062 -0.011320908063 -1808.23035733700 -0.002072346382 -1808.23072365318 -0.000366316177 -1808.23076651784 -0.000042864656 -1808.23077142499 -0.000004907153 -1808.23077054859 0.000000876400 -1808.23076725636 0.000003292227 -1808.23089840585 -0.000131149483 -1808.23092201890 -0.000023613056 -1808.23091393942 0.000008079478 -1808.23092255512 -0.000008615696 -1808.23092301462 -0.000000459500 -1808.23092303461 -0.000000019984 -1808.23092303598 -0.000000001371 -1808.23092303638 -0.000000000404 -1808.23092303641 -0.000000000026 -1808.23092303644 -0.000000000038 -1808.23092304 24 1.802509561414e+03 -1.051864367810e+04 3.768811828393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394590 IEndB= 394590 NGot= 939524096 MDV= 939270403 LenX= 939270403 LenY= 939146058 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. 3.72387508e-01 -7.56219450e-01 -1.35665377e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 8 8 8 8 7 7 7 7 7 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 -0.035580750 0.009119354 0.015955498 -0.008265653 0.010368330 0.004301661 0.021679390 -0.000586537 -0.063430203 -0.016205213 0.062092979 0.011786650 0.030635326 -0.006854250 0.022739012 -0.002445682 0.007116055 -0.004376799 0.003441951 0.008309500 0.007655066 0.015782308 -0.030722887 -0.008878616 0.008687393 -0.007503025 -0.002536878 -0.011076586 -0.001412493 0.002365615 -0.005112510 -0.007835844 -0.005481698 -0.014899988 -0.051920987 0.010648288 0.003313547 0.053640519 0.000737830 0.011399207 0.001340141 -0.002196302 0.024471964 -0.008717214 -0.011388842 -0.005334986 0.008045544 -0.009568963 -0.013032507 0.032453967 0.007844513 -0.024059959 0.034940294 0.010771674 -0.008889221 -0.011918731 0.052825205 0.004281819 -0.056334195 -0.007108270 0.014690091 0.008665978 -0.005151066 -0.014585136 -0.009959898 0.006586100 -0.015958317 -0.009855083 -0.004459545 -0.002171002 -0.005187677 0.000633565 0.017364764 -0.009434223 -0.008218069 0.007145963 0.011402680 0.007668836 -0.003267761 0.007785186 0.006649550 0.004065434 -0.004622483 -0.002052898 -0.004791706 -0.009135388 0.002313630 0.015752771 0.003203229 -0.034092245 0.007179942 0.000245750 -0.000960291 -0.004303771 -0.001090698 -0.003900702 0.006182690 -0.000076063 0.005527773 -0.000125303 0.002613496 -0.006347484 0.001175609 -0.013128895 -0.003574011 -0.005021628 -0.000651913 0.002254487 -0.004215752 -0.001287453 0.002772705 -0.001970945 0.006725390 -0.001534627 0.000025637 0.006401338 0.003269377 -0.000072584 -0.006242123 -0.000426018 0.001468074 0.000192583 0.006453545 -0.000608091 0.002303079 -0.006566040 0.004575545 -0.012935040 -0.005463161 -0.006445251 -0.000444217 -0.000797527 0.004890912 0.002176307 0.003948126 0.002033999 -0.014414430 0.000420846 0.002855494 -0.003494350 -0.001456282 -0.006470166 0.004090677 0.002802981 0.004577919 0.001594611 -0.003114595 -0.005100078 -0.001426428 0.002105086 -0.004186910 0.002700992 -0.000501731 0.006519705 -0.000335453 0.002545243 0.063430203 0.015046422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1808.29414190352 -1808.29415951177 -0.000017608249 -1808.29415922941 0.000000282360 -1808.29415953126 -0.000000301854 -1808.29415957617 -0.000000044903 -1808.29415958758 -0.000000011411 -1808.29415959304 -0.000000005463 -1808.29415959321 -0.000000000173 -1808.29415959327 -0.000000000061 -1808.29415959329 -0.000000000018 -1808.29415959 10 1.800662482003e+03 -1.041278712132e+04 3.716164210556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394590 IEndB= 394590 NGot= 939524096 MDV= 939270403 LenX= 939270403 LenY= 939146058 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 -100.728509 -18.869086 -18.772107 -18.741730 -18.741485 -14.046575 -14.038742 -14.026099 -14.023276 -13.989004 -10.019049 -10.017202 -10.016653 -10.014071 -10.007164 -10.003581 -9.998333 -9.994497 -9.992407 -9.951475 -9.947079 -9.946211 -9.944458 -9.937438 -9.928189 -9.920163 -9.910367 -9.909284 -9.902292 -9.901838 -9.207258 -7.033447 -7.019266 -7.018519 -1.057862 -0.966462 -0.954631 -0.952192 -0.903427 -0.875889 -0.847343 -0.842697 -0.834609 -0.833586 -0.801648 -0.781826 -0.741072 -0.720197 -0.709470 -0.703532 -0.661402 -0.647182 -0.638734 -0.635678 -0.625950 -0.602912 -0.582465 -0.567667 -0.563262 -0.545084 -0.543455 -0.529907 -0.515391 -0.514813 -0.499479 -0.491772 -0.482490 -0.469014 -0.455236 -0.449500 -0.445687 -0.436000 -0.430249 -0.428384 -0.426937 -0.412342 -0.408839 -0.404064 -0.394003 -0.387798 -0.385626 -0.380730 -0.375834 -0.373793 -0.365355 -0.363072 -0.361347 -0.360482 -0.354979 -0.354026 -0.353803 -0.346577 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1.685321 1.807948 1.737833 1.583565 1.610036 1.638131 2.145587 1.549572 2.096296 1.585887 1.684295 1.953118 1.612361 1.798763 1.499985 1.895095 2.095451 2.061908 1.549605 2.188007 1.885804 1.923026 2.214511 1.743731 1.965625 2.233503 2.372796 2.222567 2.154060 2.054734 1.681692 1.728627 2.012272 2.620792 2.304820 2.497809 2.227416 2.344696 2.654593 1.920386 2.103564 2.505152 2.541066 2.384389 2.136886 1.917737 2.488300 2.590097 1.962793 2.273873 2.197340 2.525637 2.508075 2.496001 2.535953 2.223171 2.947713 2.431280 2.205039 2.448140 2.589130 2.065466 2.223904 2.743176 2.808925 2.364890 2.381213 2.466439 2.758910 2.508979 2.387695 2.397467 2.526213 2.481075 2.533488 2.432310 2.564122 2.602934 2.614933 2.496256 2.673166 2.631560 2.423251 2.724283 2.665894 2.709769 2.706302 2.599753 2.752149 2.772182 2.845019 2.823434 2.879235 2.804654 2.739503 2.838596 2.770900 2.742825 2.804779 2.863208 2.857888 2.966024 2.944277 2.803505 2.805143 2.731971 2.807888 2.807932 2.748416 2.735376 2.828171 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74382 1.22403 0.97463 1.00938 1.09241 0.91664 1.78566 1.80380 1.79910 0.22832 0.22667 0.22766 0.71061 0.94324 0.87661 0.58629 0.93165 0.88299 1.13224 0.85936 0.94636 0.89367 1.21665 0.99768 1.25226 0.35294 0.13290 0.42663 1.13245 0.85923 0.97236 0.83933 1.30610 1.03791 1.06262 0.42769 0.37427 0.19734 1.13245 0.85921 0.97123 0.85484 1.26011 1.11117 1.02706 0.38785 0.22667 0.35942 1.13248 0.85921 0.97174 0.85921 1.12814 1.03148 1.23214 0.27066 0.37214 0.38097 1.15916 0.83112 0.82964 0.68106 0.97762 1.15951 0.98234 0.09184 0.48726 0.13191 1.15938 0.83091 0.83419 0.72408 0.91488 1.19407 0.91519 0.05288 0.39057 0.05714 1.15968 0.83022 0.88402 0.76502 1.10385 0.94649 0.89841 0.23471 -0.16451 0.26065 1.15902 0.83136 0.81734 0.75627 1.02177 0.98354 1.15659 0.25703 0.19355 0.46690 1.15916 0.83127 0.83123 0.71163 1.00351 1.17113 0.96194 0.23232 0.53639 0.16175 1.17425 0.81416 0.72599 0.62471 0.92951 0.85630 0.89699 0.19634 0.06083 0.16331 1.17413 0.81377 0.73831 0.42308 0.90338 0.90545 0.86583 -0.02879 -0.15336 0.19615 1.17435 0.81376 0.76440 0.45270 0.87827 0.91269 0.79333 0.20303 -0.00859 0.21693 1.17424 0.81427 0.73358 0.60990 0.78303 0.91533 0.96772 0.07637 0.12094 0.18350 1.17434 0.81366 0.77249 0.29047 0.85369 0.86654 0.85328 0.17125 -0.10256 0.19196 1.17430 0.81417 0.73397 0.60329 0.90762 0.91330 0.83171 0.18446 0.17651 0.04266 1.17428 0.81376 0.74555 0.45743 0.89640 0.91149 0.81912 -0.03664 -0.16227 0.18211 1.17434 0.81375 0.76441 0.36879 0.88143 0.90991 0.80519 0.10147 -0.12486 0.16949 1.17439 0.81382 0.78353 0.26152 0.90484 0.76550 0.87393 0.12511 0.17780 0.05416 1.17447 0.81367 0.78502 0.34989 0.89114 0.88235 0.75427 0.20838 0.10047 0.17911 1.17422 0.81384 0.76085 0.33662 0.88072 0.91646 0.84841 0.15893 0.00188 0.22587 1.17425 0.81378 0.77346 0.19626 0.93652 0.79450 0.87245 -0.05718 -0.12922 0.14513 1.17423 0.81375 0.76028 0.38731 0.89929 0.93061 0.82838 -0.07235 -0.14268 0.17960 1.17413 0.81431 0.72315 0.71560 0.87597 0.95453 0.92563 0.16763 0.22812 0.21787 1.17428 0.81386 0.73551 0.76259 0.81183 0.96084 0.85288 -0.01383 0.13162 0.20611 1.17425 0.81430 0.73468 0.68264 0.81129 0.94247 0.94664 0.09508 0.22805 0.22311 1.17426 0.81428 0.73668 0.67004 0.94668 0.90592 0.84368 0.22842 0.18501 0.12118 1.17432 0.81401 0.75229 0.54910 0.89484 0.95061 0.79588 0.07926 0.16806 0.20532 1.17434 0.81401 0.75388 0.51401 0.91579 0.92394 0.79478 0.08992 0.06366 0.19108 1.17447 0.81385 0.79250 0.24944 0.91167 0.74856 0.85323 0.11490 0.16585 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74384 1.22400 0.97495 1.00964 1.09427 0.92191 1.78624 1.80320 1.79773 0.22866 0.22696 0.22797 0.71280 0.93264 0.85652 0.64338 0.93870 0.87334 1.13230 0.85932 0.94819 0.90356 1.21019 1.00010 1.23437 0.35699 0.15909 0.42269 1.13246 0.85929 0.95996 0.87963 1.19510 1.10916 1.08860 0.39694 0.30623 0.43228 1.13255 0.85914 0.97463 0.87991 1.28405 1.06653 1.00782 0.41625 0.23909 0.36215 1.13252 0.85920 0.97224 0.86059 1.20401 1.04724 1.12478 0.42747 0.24159 0.40502 1.15917 0.83106 0.82488 0.73536 0.98905 0.98795 1.13362 0.16043 0.11492 0.46170 1.15938 0.83098 0.83157 0.72333 0.89548 1.07662 1.04049 0.05413 0.25495 0.22617 1.15963 0.83039 0.86336 0.79560 1.08971 0.92658 0.93658 0.33222 -0.04817 0.32716 1.15916 0.83114 0.83085 0.78727 1.04921 0.99039 1.08431 0.26341 0.19402 0.43076 1.15914 0.83123 0.82645 0.74498 1.04904 0.99801 1.09341 0.32994 0.19060 0.40951 1.17430 0.81416 0.72459 0.63670 0.91721 0.87728 0.86405 0.22171 0.13028 0.07396 1.17416 0.81390 0.73054 0.53094 0.88351 0.88758 0.88386 -0.05646 -0.15068 0.23573 1.17437 0.81377 0.76276 0.41212 0.89699 0.88792 0.79013 0.04054 -0.01113 0.16526 1.17430 0.81426 0.73192 0.63296 0.77179 0.94232 0.92426 0.07147 0.13156 0.15541 1.17442 0.81368 0.77334 0.36007 0.84537 0.84403 0.84678 0.14457 -0.09461 0.17049 1.17436 0.81422 0.73244 0.61862 0.86719 0.86958 0.88378 0.12767 0.14276 0.09832 1.17431 0.81385 0.74740 0.44807 0.90494 0.89312 0.81256 -0.06524 -0.21705 0.18825 1.17446 0.81374 0.76688 0.43191 0.88726 0.89667 0.75943 0.06561 -0.09639 0.16953 1.17450 0.81390 0.78340 0.25028 0.88503 0.84953 0.76109 0.07831 0.03785 0.16311 1.17451 0.81374 0.78145 0.37614 0.89488 0.87136 0.74093 0.29576 0.08608 0.19661 1.17430 0.81388 0.75785 0.37284 0.85878 0.89783 0.84517 0.09917 -0.05170 0.18407 1.17432 0.81384 0.77107 0.24935 0.92853 0.77856 0.86101 -0.10640 -0.06948 0.16438 1.17434 0.81383 0.75121 0.50987 0.88412 0.89916 0.82239 0.00724 -0.17661 0.14402 1.17415 0.81432 0.72198 0.72642 0.86037 0.96399 0.92041 0.15121 0.25070 0.20950 1.17441 0.81388 0.73555 0.77318 0.78634 0.94452 0.83027 0.00299 0.11587 0.18745 1.17430 0.81435 0.73396 0.68646 0.81166 0.92313 0.93993 0.10351 0.21339 0.21562 1.17431 0.81434 0.73519 0.68018 0.94567 0.90875 0.81637 0.23467 0.18792 0.11063 1.17438 0.81398 0.75466 0.58900 0.87384 0.95188 0.78556 0.08431 0.16455 0.18829 1.17437 0.81406 0.75344 0.54045 0.90878 0.90934 0.80025 0.11448 0.05660 0.16901 1.17454 0.81397 0.78942 0.24868 0.84108 0.85379 0.78946 0.16147 0.04264 0.15805 0.51371 0.27733 0.51172 0.27549 0.50348 0.21681 0.51465 0.27457 0.51168 0.29568 0.51509 0.27557 0.47452 0.16241 0.50508 0.22588 0.50499 0.24900 0.50568 0.25187 0.51309 0.26118 0.51542 0.26157 0.50826 0.30346 0.51371 0.25769 0.51310 0.26478 0.50905 0.30371 0.50534 0.20117 0.47760 0.16979 0.44890 0.15164 0.50950 0.22427 0.47741 0.15973 0.48809 0.18098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O O O O N N N N N 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 0.003250 -0.226798 -0.359651 -0.222103 -0.274652 -0.398141 -0.093101 -0.213054 -0.620513 -0.632301 -0.434237 0.066914 0.067279 -0.350257 0.121868 -0.328954 0.299799 0.130915 0.202991 -0.231461 0.047807 0.434820 0.170428 -0.793059 -0.364470 -0.616296 -0.608049 -0.380456 -0.240795 0.126911 0.208967 0.212789 0.279705 0.210785 0.192648 0.209340 0.363071 0.269044 0.246003 0.242453 0.225732 0.223010 0.188282 0.228596 0.222117 0.187242 0.293492 0.352614 0.399457 0.266228 0.362862 0.330928 0.00000 2.66485017e-01 -1.49815838e-01 2.90358895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6773 -0.3808 0.7380 1.0717 -174.3386 -203.8941 -181.1493 4.3585 4.3049 -5.5861 12.1221 -17.4334 5.3114 4.3585 4.3049 -5.5861 126.3367 117.5028 -24.6674 3.7713 -35.1473 1.6952 45.5718 36.1392 30.5560 12.5463 -10804.3871 -6909.7791 -1772.1438 -529.8595 -26.4354 109.4487 -932.8836 -160.2291 -636.8477 -2937.3523 -2087.1603 -1549.1560 -126.9836 74.9707 -170.8093 0 -1808.2941596 3.398E-9 1.336E-5 9.0124591,-12.9613322,3.9488731,3.2404408,3.2005768,-4.1531439 C01 [X(C20H22Cl1N5O4)] 0.266485 -0.1498158 0.2903589 @ -0.000009111 -0.000000796 0.000005242 -0.000008031 -0.000017947 0.000009778 -0.000035669 -0.000016151 0.000021273 -0.000006605 -0.000002354 0.000007568 0.000000618 -0.000007108 -0.000013996 -0.000004981 -0.000037417 -0.000035427 0.000009024 0.000029900 -0.000022178 -0.000008706 -0.000006555 0.000010025 0.000027152 -0.000021912 0.000005494 -0.000023925 0.000008676 0.000002001 -0.000005324 -0.000005674 -0.000007309 0.000001931 0.000021981 -0.000004405 -0.000012007 -0.000023213 0.000011603 0.000010093 -0.000018179 0.000044250 0.000019800 0.000008594 -0.000007544 -0.000013509 -0.000024731 -0.000000483 -0.000002769 -0.000000141 0.000002685 0.000010318 -0.000020371 0.000004161 0.000017021 0.000065453 -0.000002424 -0.000001588 -0.000003670 -0.000000719 0.000003104 0.000008568 -0.000009628 -0.000008882 -0.000002528 -0.000004412 -0.000005351 -0.000006731 0.000001610 0.000000108 0.000004968 -0.000011121 0.000025268 -0.000010308 -0.000013821 0.000021427 -0.000012241 0.000006153 0.000004547 -0.000000055 0.000030836 0.000013141 0.000000921 -0.000006515 -0.000009449 0.000002450 0.000003212 0.000012308 0.000023012 0.000003293 0.000007966 0.000016900 0.000000594 0.000003212 0.000002250 -0.000010397 -0.000010886 0.000007480 -0.000009810 -0.000005137 -0.000000318 -0.000002584 -0.000001232 0.000010661 -0.000002536 0.000000728 -0.000005474 0.000001923 0.000018914 0.000023538 0.000009288 -0.000004467 -0.000005112 0.000008450 0.000002647 -0.000006291 0.000006663 0.000000193 0.000002464 0.000008439 -0.000003904 0.000001078 -0.000000569 -0.000003850 0.000003430 -0.000005955 -0.000000571 0.000002150 -0.000010357 0.000000895 0.000002087 -0.000002885 -0.000002147 -0.000005489 -0.000001190 -0.000004939 0.000000559 -0.000008149 -0.000002075 0.000001844 -0.000004745 0.000004777 0.000001854 0.000000736 -0.000032271 0.000017530 0.000006775 0.000002834 -0.000001688 -0.000003425 0.000004895 -0.000010541 -0.000009611 0.000004466 0.000004648 0.000000142 409.6980999999997 AuxInfo=1/0/N:24,26,27,11,28,29,14,16,17,23,25,12,18,21,13,20,15,22,30,19,1,9,10,6,8,7,4,5,3,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1/rA:52ClOO1O1O1NNN2NNCC3C3CC3CC3C3C3C3C3C3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s8s12;s6s11;s2s13;s7s11;s15;s9s12;s3s6s12;s4s17s18;s8;s2s21;s21;s17;s1s22;s7;s7;s23;s25s28;s5s10s23;s11;s11;s14;s14;s16;s16;s6;s24;s24;s24;s26;s26;s26;s27;s27;s27;s28;s9;s9;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000149922 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H22ClN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.6980999999997 0 1 AuxInfo=1/0/N:24,26,27,11,28,29,14,16,17,23,25,12,18,21,13,20,15,22,30,19,1,9,10,6,8,7,4,5,3,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1/rA:52ClOO1O1O1NNN2NNCC3C3CC3CC3C3C3C3C3C3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s8s12;s6s11;s2s13;s7s11;s15;s9s12;s3s6s12;s4s17s18;s8;s2s21;s21;s17;s1s22;s7;s7;s23;s25s28;s5s10s23;s11;s11;s14;s14;s16;s16;s6;s24;s24;s24;s26;s26;s26;s27;s27;s27;s28;s9;s9;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23580.inp" -scrdir="/scratch/" chk=000149922-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 000149922 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 35 16 16 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000044 0.085839 0.023789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3087.6662312220 352 820 352 113 113 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H22ClN5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.6980999999997 AuxInfo=1/0/N:24,26,27,11,28,29,14,16,17,23,25,12,18,21,13,20,15,22,30,19,1,9,10,6,8,7,4,5,3,2/E:(2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1/rA:52ClOO1O1O1NNN2NNCC3C3CC3CC3C3C3C3C3C3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s8s12;s6s11;s2s13;s7s11;s15;s9s12;s3s6s12;s4s17s18;s8;s2s21;s21;s17;s1s22;s7;s7;s23;s25s28;s5s10s23;s11;s11;s14;s14;s16;s16;s6;s24;s24;s24;s26;s26;s26;s27;s27;s27;s28;s9;s9;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1633706 0.1032554 0.0724279 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= 26106 NPrTT= 133050 LenC2= 21182 LenP2D= 63619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.18D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 331 331 331 331 331 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1807.67947968394 -1804.91998723435 2.759492449594 -1807.09503624591 -2.175049011556 -1806.99151580186 0.103520444050 -1808.20725620267 -1.215740400809 -1808.26098422674 -0.053728024071 -1808.27202286170 -0.011038634968 -1808.28422332604 -0.012200464331 -1808.29297775238 -0.008754426341 -1808.29343098463 -0.000453232255 -1808.29386090703 -0.000429922396 -1808.29393637260 -0.000075465568 -1808.29396035219 -0.000023979594 -1808.29396097700 -0.000000624810 -1808.29395933161 0.000001645391 -1808.29419628873 -0.000236957119 -1808.29421647673 -0.000020188003 -1808.29421406680 0.000002409934 -1808.29421650893 -0.000002442130 -1808.29421662228 -0.000000113352 -1808.29421662760 -0.000000005319 -1808.29421662782 -0.000000000226 -1808.29421662788 -0.000000000053 -1808.29421662792 -0.000000000047 -1808.29421663 24 1.800662027663e+03 -1.041278592948e+04 3.716163453966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395170 IEndB= 395170 NGot= 939524096 MDV= 939269823 LenX= 939269823 LenY= 939145478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 3.81D+03 3.16D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 1.37D+03 5.04D+00. 156 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 3.64D+00 1.55D-01. 156 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 4.08D-03 3.91D-03. 114 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 7.95D-07 5.14D-05. 24 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 9.01D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 1.71D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 765 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.811 45.147 459.725 -54.047 -1.564 172.102 681.874 284.0531503 .722 -153.704 -50.016 293.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12345.500S 2017-07-26T12:59:45.000+02:00 -100.72851 -18.86910 -18.77211 -18.74173 -18.74149 -14.04659 -14.03874 -14.02611 -14.02327 -13.98902 -10.01905 -10.01721 -10.01666 -10.01407 -10.00717 -10.00360 -9.99834 -9.99450 -9.99241 -9.95148 -9.94708 -9.94622 -9.94446 -9.93744 -9.92819 -9.92017 -9.91037 -9.90929 -9.90229 -9.90184 -9.20726 -7.03345 -7.01927 -7.01852 -1.05787 -0.96647 -0.95464 -0.95219 -0.90343 -0.87589 -0.84734 -0.84270 -0.83461 -0.83359 -0.80165 -0.78183 -0.74108 -0.72020 -0.70947 -0.70353 -0.66141 -0.64718 -0.63874 -0.63568 -0.62595 -0.60291 -0.58247 -0.56767 -0.56327 -0.54508 -0.54346 -0.52991 -0.51539 -0.51482 -0.49948 -0.49178 -0.48249 -0.46902 -0.45524 -0.44950 -0.44569 -0.43600 -0.43025 -0.42839 -0.42694 -0.41235 -0.40884 -0.40407 -0.39401 -0.38780 -0.38563 -0.38073 -0.37584 -0.37380 -0.36536 -0.36307 -0.36135 -0.36049 -0.35498 -0.35403 -0.35381 -0.34658 -0.34257 -0.34162 -0.33403 -0.32421 -0.31904 -0.31122 -0.31032 -0.30305 -0.29524 -0.28969 -0.28737 -0.26085 -0.24867 -0.23674 -0.23351 -0.22537 -0.22154 -0.21803 -0.21562 -0.21080 -0.16025 -0.15437 -0.09189 -0.08257 -0.06922 -0.04387 -0.02369 -0.00468 0.00362 0.02837 0.05440 0.07231 0.07634 0.08025 0.08727 0.09179 0.09876 0.10023 0.10371 0.10539 0.11067 0.11229 0.11489 0.11956 0.12522 0.13034 0.13286 0.13523 0.13793 0.14232 0.15085 0.15358 0.15787 0.16398 0.17102 0.17426 0.17812 0.18021 0.18272 0.18529 0.18676 0.19205 0.19517 0.19752 0.20235 0.20390 0.21419 0.21580 0.21829 0.22032 0.22688 0.22866 0.23449 0.23708 0.24136 0.24573 0.24678 0.25147 0.25690 0.26328 0.27223 0.27456 0.27781 0.28506 0.28732 0.29320 0.29394 0.29600 0.30765 0.31398 0.31698 0.32519 0.32972 0.33129 0.33452 0.34059 0.34192 0.34945 0.35231 0.35417 0.35654 0.36230 0.36360 0.36873 0.37286 0.37670 0.37883 0.38312 0.39029 0.39149 0.39806 0.39832 0.40797 0.41262 0.41293 0.41849 0.42308 0.43209 0.43852 0.44066 0.44995 0.46086 0.46820 0.47277 0.47767 0.49005 0.49383 0.49689 0.49998 0.50574 0.51979 0.52457 0.52514 0.53942 0.54353 0.55770 0.57012 0.57923 0.59316 0.59708 0.60319 0.61332 0.62362 0.63945 0.63997 0.65201 0.65803 0.66441 0.67172 0.68256 0.69068 0.70223 0.71061 0.72744 0.73152 0.74543 0.75298 0.77809 0.78372 0.78928 0.80069 0.80732 0.82015 0.82874 0.83237 0.84108 0.85009 0.86352 0.87910 0.88450 0.89760 0.90376 0.91031 0.92040 0.92595 0.94097 0.95316 0.95723 0.96757 0.97218 0.97413 0.99178 1.00764 1.01271 1.01629 1.02433 1.03555 1.04249 1.04515 1.06378 1.07208 1.07665 1.08981 1.10134 1.11396 1.11662 1.12375 1.13201 1.14053 1.14828 1.15572 1.16152 1.17746 1.18801 1.19825 1.21167 1.22113 1.22982 1.24384 1.25497 1.26899 1.27343 1.29901 1.30738 1.34102 1.34958 1.39187 1.42156 1.43829 1.48190 1.49590 1.54212 1.69024 1.70185 1.71471 1.77214 5.85467 5.88962 5.89343 8.82971 22.22781 22.29582 22.48918 22.49513 22.51988 22.54127 22.54570 22.55937 22.57183 22.58869 22.59742 22.62014 22.62280 22.63512 22.64425 22.66416 22.67305 22.71318 22.76124 22.77898 31.46172 31.47500 31.51795 31.52320 31.54456 41.49939 41.54426 41.55481 41.56254 217.73637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O O O O N N N N N 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 0.003189 -0.226694 -0.359681 -0.222118 -0.274671 -0.398099 -0.093100 -0.212828 -0.620497 -0.632404 -0.434100 0.066660 0.067310 -0.350356 0.121940 -0.328964 0.299589 0.130944 0.203080 -0.231224 0.047586 0.434468 0.170516 -0.793022 -0.364283 -0.616275 -0.608089 -0.380285 -0.240817 0.126996 0.208944 0.212756 0.279712 0.210787 0.192658 0.209342 0.362983 0.269022 0.246013 0.242456 0.225721 0.223014 0.188277 0.228600 0.222118 0.187222 0.293490 0.352601 0.399449 0.266244 0.362888 0.330931 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 O O O O N N N N N C C C C C C C C C C C C C C C C C C C C 0.003189 -0.226694 -0.359681 -0.222118 -0.274671 -0.035116 -0.093100 -0.212828 0.131553 0.061416 -0.012400 0.066660 0.067310 0.140143 0.121940 0.073036 0.299589 0.130944 0.203080 -0.231224 0.047586 0.434468 0.170516 -0.035531 -0.364283 0.020736 0.029852 -0.086795 0.025427 0.126996 0.00000 2.46457820e-01 -1.23652711e-01 3.19263621e-01 3.65811257e+02 4.51472758e+01 4.59725162e+02 -5.40474864e+01 -1.56444376e+00 1.72102186e+02 -6.2586 -1.9307 -0.0011 -0.0003 0.0010 3.7388 7.5880 17.0758 18.1687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2567 16.8098 17.9858 28.0598 41.4306 53.1305 58.6892 73.2709 84.7942 85.6637 88.2458 100.8291 123.2819 131.6053 154.6817 176.8063 184.5540 203.9869 215.7923 216.9867 228.3023 233.5006 260.3750 275.8311 288.2556 300.8491 305.7000 313.2882 330.0051 344.7528 356.7470 365.0716 373.0261 387.9418 399.8782 408.2608 433.8575 448.9692 453.3606 465.0379 499.7103 515.6909 522.2140 555.0481 562.9080 575.8429 592.0914 604.2644 608.4874 643.8075 664.6511 669.4255 683.5182 705.8685 715.4801 718.4721 739.8400 747.7335 766.7489 773.7262 794.9546 833.1209 842.0401 856.2275 872.4500 879.1590 890.4065 932.1046 933.8954 954.2193 959.6345 982.5868 1002.4202 1034.8509 1036.0515 1040.2659 1069.2588 1072.9858 1079.9820 1087.2473 1090.9525 1101.6034 1126.3126 1132.5641 1151.4281 1154.1333 1173.9708 1182.4947 1214.6733 1226.3194 1237.4361 1253.5127 1262.8699 1271.4446 1293.4167 1330.7532 1336.0356 1344.0563 1351.3035 1353.8655 1365.4669 1373.3044 1383.4643 1394.3493 1398.3178 1417.7074 1438.1052 1445.1113 1453.2236 1458.0846 1460.9421 1461.7938 1467.9549 1469.3589 1471.3602 1474.9483 1475.5268 1483.8131 1485.6072 1515.2117 1528.8508 1548.5294 1561.7419 1578.4161 1587.1505 1594.3029 1617.3007 1631.7191 2843.6247 2845.1917 2863.4755 2963.2577 2984.4977 2991.0866 3017.1170 3019.3243 3026.2572 3044.4217 3068.2207 3077.8163 3078.3802 3082.8792 3115.3162 3142.5829 3161.0715 3180.7074 3331.0222 3442.2437 3512.7772 3635.4067 3.3441 4.6611 4.5912 5.1821 5.6588 1.2992 3.0966 3.7755 7.6595 4.6810 5.0832 4.6235 5.6995 7.3950 5.5671 5.8223 4.8309 1.7450 3.4998 3.5008 1.6040 1.5419 3.4443 4.5125 4.6888 8.7478 2.4801 6.4493 6.2800 5.0475 5.0341 2.9101 3.1942 4.6670 5.1954 2.1794 2.5388 5.3393 7.5289 9.6799 5.3981 2.7385 3.1930 5.7350 5.1342 8.7645 4.3185 1.5368 8.9836 1.7930 2.9603 5.9580 7.9666 4.0382 2.6376 4.2436 2.3367 1.9337 5.4307 5.2492 7.8486 1.9407 1.4622 1.1184 2.9115 3.0104 5.0188 1.2098 3.0631 2.5519 4.4197 1.3537 2.1373 1.5194 3.5806 1.4950 2.1929 1.9303 2.0417 1.8188 1.7549 2.5809 1.8593 1.4430 5.1074 1.9979 2.1259 2.3816 1.2962 2.6358 3.2553 2.6146 2.0055 2.0479 1.2755 4.0064 1.7330 3.2379 2.5494 1.7323 1.3761 5.0559 4.5489 2.1334 1.4214 1.1411 1.1547 5.3693 2.5764 1.0858 1.0562 1.8418 1.1195 1.2963 1.4123 1.0597 1.0744 1.0936 1.0550 1.8263 7.4266 6.3526 2.5410 3.3215 2.9289 8.7049 3.8601 8.9107 1.0671 1.0580 1.0601 1.0676 1.0650 1.0378 1.0882 1.0725 1.0723 1.0968 1.0962 1.1007 1.0931 1.1002 1.0995 1.0644 1.0890 1.0963 1.0812 1.0502 1.0883 1.1006 0.0001 0.0008 0.0009 0.0024 0.0057 0.0022 0.0063 0.0119 0.0324 0.0202 0.0233 0.0277 0.0510 0.0755 0.0785 0.1072 0.0969 0.0428 0.0960 0.0971 0.0493 0.0495 0.1376 0.2023 0.2295 0.4665 0.1366 0.3730 0.4030 0.3535 0.3775 0.2285 0.2619 0.4138 0.4895 0.2140 0.2816 0.6341 0.9117 1.2334 0.7942 0.4291 0.5130 1.0410 0.9585 1.7123 0.8920 0.3306 1.9598 0.4379 0.7705 1.5731 2.1929 1.1854 0.7955 1.2906 0.7536 0.6370 1.8811 1.8515 2.9223 0.7936 0.6109 0.4831 1.3057 1.3709 2.3444 0.6193 1.5740 1.3690 2.3980 0.7701 1.2654 0.9587 2.2644 0.9532 1.4772 1.3093 1.4031 1.2668 1.2306 1.8453 1.3897 1.0906 3.9895 1.5679 1.7262 1.9621 1.1268 2.3355 2.9369 2.4205 1.8845 1.9505 1.2573 4.1803 1.8226 3.4463 2.7428 1.8708 1.5117 5.6180 5.1298 2.4438 1.6375 1.3513 1.4070 6.6065 3.2057 1.3601 1.3282 2.3189 1.4214 1.6489 1.8015 1.3583 1.3782 1.4186 1.3718 2.4704 10.2276 8.9752 3.6515 4.8756 4.3470 13.0363 5.9488 13.9783 5.0839 5.0461 5.1213 5.5235 5.5891 5.4706 5.8365 5.7605 5.7861 5.9893 6.0802 6.1435 6.1034 6.1607 6.2873 6.1934 6.4115 6.5346 7.0682 7.3315 7.9121 8.5702 0.2561 0.4995 0.7050 2.7290 1.8500 0.1898 1.1523 0.6549 1.7435 4.7999 0.1663 0.3393 5.0409 9.2939 3.0564 1.8352 4.4445 0.9381 1.2378 0.7683 0.0339 1.3574 5.3312 2.6685 3.1104 3.2644 10.6117 0.1219 6.1777 8.6713 5.8849 2.1864 8.8426 1.8815 41.1616 3.9937 1.0982 9.7527 8.6903 3.3145 2.4150 3.3311 46.0069 0.1006 11.0002 4.6230 7.2443 185.6443 17.9323 138.0445 31.0818 14.9212 8.2235 9.1530 109.9716 1.0832 9.9337 42.8939 5.1697 12.2808 2.7635 8.4481 31.8769 13.7901 4.7659 11.2849 38.6318 120.6500 36.9050 6.2591 46.4465 2.6977 31.7986 15.4871 7.0514 1.3474 24.6163 5.3850 1.2988 12.3321 25.7136 19.6559 1.8011 14.8753 10.7854 20.5707 21.9502 18.9490 37.4520 21.6239 72.1081 34.3307 8.5087 2.2223 2.4740 38.4872 36.3136 44.4110 8.8773 7.6808 7.8363 108.6271 47.7366 10.4031 25.9513 2.4627 2.7136 126.2983 229.1069 6.9463 14.1253 19.0390 17.8951 46.3371 45.0603 9.1455 28.7639 39.9664 7.3944 121.2990 637.7054 1.6837 371.8058 10.7799 146.7839 401.0782 158.0801 37.9254 44.7327 71.7092 272.3973 41.8905 38.5255 10.2198 13.4991 25.9704 36.8740 73.3563 11.2604 29.6125 8.5779 45.3494 2.5624 377.0239 1.6390 1.9940 156.7900 87.4697 156.7934 91.0393 17 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 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