Gaussian 09 GINC-KIMIK2065 CBGUSER 000199051 EM64L-G09RevD.01 2-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 399.7213999999997 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25735.inp" -scrdir="/scratch/" chk=000199051.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 000199051 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 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 12 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 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 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 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 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 3 4 5 5 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 9 10 14 6 9 12 10 13 8 9 10 31 11 32 33 14 34 35 15 17 16 18 19 20 36 21 37 22 38 23 39 26 27 24 40 25 41 24 42 25 43 44 45 28 46 29 47 30 48 30 49 1.7241 1.201 1.2006 1.2125 1.434 1.4514 1.4527 1.4519 1.4542 1.5313 1.5248 1.5253 1.1233 1.5312 1.1141 1.1129 1.5159 1.111 1.1115 1.4077 1.4041 1.4074 1.4037 1.4964 1.3953 1.0928 1.3956 1.0922 1.3971 1.0901 1.397 1.0902 1.4026 1.4063 1.3992 1.0904 1.3991 1.0902 1.3979 1.0901 1.3981 1.0901 1.0883 1.0883 1.3969 1.0913 1.396 1.0959 1.3977 1.0901 1.3969 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 8 8 8 9 9 10 7 7 7 11 11 32 2 2 5 3 3 6 8 8 8 14 14 34 5 5 15 6 6 16 4 4 11 12 12 20 13 13 21 12 12 22 13 13 23 14 14 26 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 19 19 28 19 19 29 26 26 30 27 27 30 1 1 28 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 12 12 10 13 13 9 10 31 10 31 31 11 32 33 32 33 33 5 7 7 6 7 7 14 34 35 34 35 35 15 17 17 16 18 18 11 19 19 20 36 36 21 37 37 22 38 38 23 39 39 26 27 27 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 28 46 46 29 47 47 30 48 48 30 49 49 28 29 29 109.6422 117.0975 120.6888 109.5666 116.9798 120.5527 112.1412 112.6787 108.7673 104.7416 109.5704 108.834 113.1597 109.2315 109.4583 109.7266 109.6419 105.3247 123.0447 129.0938 107.7543 123.0999 129.0647 107.7317 111.0986 110.3554 110.6623 109.4854 109.2338 105.8632 116.6561 122.5336 120.7893 116.52 122.5821 120.8745 121.8181 121.0789 117.0937 119.1063 120.5091 120.3802 119.0589 120.5424 120.3899 119.1123 121.0264 119.8588 119.0709 121.0161 119.9129 122.7645 117.4408 119.7914 120.5561 119.4685 119.9754 120.5443 119.4752 119.9805 120.5816 119.4592 119.9592 120.5696 119.4595 119.9705 119.851 120.0394 120.1097 119.8773 120.0383 120.0841 120.3131 120.6994 118.9861 120.5326 119.1817 120.2852 118.7401 120.6669 120.593 118.4926 120.74 120.7671 118.8848 118.9884 122.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 9 9 12 12 6 6 12 12 6 6 9 9 5 5 13 13 5 5 10 10 9 9 9 10 10 10 31 31 31 8 8 10 10 31 31 8 8 9 9 31 31 7 7 7 32 32 32 33 33 33 8 8 34 34 35 35 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 4 4 11 11 12 12 36 36 13 13 37 37 12 12 38 38 13 13 39 39 14 14 27 27 14 14 26 26 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 46 46 19 19 47 47 26 26 48 48 27 27 49 49 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 10 13 10 13 2 7 2 7 15 17 15 17 3 7 3 7 16 18 16 18 11 32 33 11 32 33 11 32 33 2 5 2 5 2 5 3 6 3 6 3 6 14 34 35 14 34 35 14 34 35 4 19 4 19 4 19 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 26 27 26 27 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 28 46 28 46 29 47 29 47 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 45 30 48 30 48 30 49 30 49 1 29 1 29 1 28 1 28 -7.9656 -149.8077 -150.2774 67.8806 -177.5802 5.8748 -36.844 146.6109 -169.4137 8.9296 52.6194 -129.0372 -176.6721 6.7278 -36.416 146.9838 -168.4135 9.8409 54.1191 -127.6265 55.2059 177.7565 -67.4017 -62.6838 59.8668 174.7087 176.5514 -60.898 53.9438 59.543 -124.1889 -177.9441 -1.676 -61.34 114.9281 -57.1673 119.1641 -179.3301 -2.9987 63.5594 -120.1092 175.6691 -62.6964 54.1438 53.3943 175.0288 -68.131 -61.8255 59.8091 176.6493 1.1923 -177.7146 -120.949 60.1441 123.5492 -55.3577 178.0925 -2.6694 -0.2816 178.9564 -177.611 1.819 0.6655 -179.9046 177.889 -3.1888 -0.3973 178.5249 -177.4291 2.4866 0.7511 -179.3332 162.8625 -16.4698 -18.222 162.4457 -0.2117 179.876 -179.4508 0.637 -0.2037 179.7641 -179.1276 0.8402 -0.5625 179.4835 -179.9992 0.0468 -0.5097 179.7138 179.5736 -0.2028 -179.7887 -0.208 -0.4715 179.1092 -179.9382 0.3307 0.7087 -179.0224 0.3136 -179.6655 -179.7745 0.2463 0.4416 -179.7546 -179.5261 0.2777 0.0797 -179.9412 -179.9665 0.0126 -0.079 -179.8828 179.6963 -0.1074 -0.0356 179.8679 -179.6235 0.28 -0.4265 179.7863 179.3016 -0.4856 -179.7759 0.3231 0.3206 -179.5804 -179.9933 -0.0924 -0.2062 179.6947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 294 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= 24753 NPrTT= 126939 LenC2= 20109 LenP2D= 61216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.99D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00353 0.00358 0.00506 0.00651 0.00895 0.00979 0.01203 0.01325 0.01613 0.01657 0.01717 0.01908 0.01991 0.02020 0.02029 0.02066 0.02071 0.02075 0.02083 0.02090 0.02098 0.02106 0.02107 0.02108 0.02112 0.02117 0.02121 0.02122 0.02122 0.02125 0.02127 0.02128 0.02128 0.02135 0.02164 0.02222 0.02489 0.02769 0.03343 0.03531 0.04075 0.04455 0.04794 0.04872 0.05306 0.06613 0.08299 0.09354 0.12233 0.12780 0.14992 0.15896 0.15963 0.15995 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16039 0.16084 0.20564 0.21852 0.21944 0.21990 0.21996 0.21999 0.22003 0.22239 0.22346 0.22656 0.23259 0.23485 0.23632 0.24058 0.24111 0.24809 0.24902 0.24928 0.24967 0.25000 0.25312 0.25515 0.27051 0.28720 0.29390 0.29485 0.29904 0.31046 0.31301 0.32184 0.32305 0.32430 0.32504 0.32740 0.33372 0.34153 0.34525 0.34635 0.34694 0.34770 0.34773 0.34791 0.34792 0.34797 0.34805 0.34870 0.34980 0.35008 0.35088 0.35989 0.36653 0.37421 0.37955 0.41213 0.41324 0.41534 0.41717 0.41833 0.42148 0.42847 0.44977 0.45137 0.45378 0.45444 0.45585 0.45922 0.45937 0.46072 0.46117 0.46268 0.46486 0.49419 0.80838 1.00531 1.04440 RFO step: Lambda=-1.26496366D-07. 1 2 3 0.00284466 0.00000260 0.00000000 0.00000066 0.00000018 0.00000018 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 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2.08555 2.09935 2.09829 2.10781 2.10596 2.06941 2.11172 2.06292 2.10855 2.07132 2.11114 2.10072 2.06899 2.11264 2.10155 2.07586 2.07720 2.13012 0.03284 -2.70382 -2.66917 0.87735 -3.06719 -0.00318 -0.38656 2.67745 -2.77729 0.39242 0.86889 -2.24458 -3.13179 -0.04780 -0.41679 2.66720 -2.76790 0.39706 0.84068 -2.27754 0.99030 3.12055 -1.13600 -1.10269 1.02756 3.05419 3.10394 -1.04900 0.97764 0.84738 -2.21383 3.03652 -0.02470 -1.24722 1.97475 -0.98839 2.21280 3.12598 0.04398 1.09496 -1.98704 3.08131 -1.08233 0.96990 0.96723 3.08677 -1.14419 -1.08626 1.03328 3.08551 -0.02317 3.12522 -2.15880 0.98959 2.11299 -1.02181 -3.10427 0.01659 0.00929 3.13014 3.11722 -0.03155 0.00429 3.13871 -3.11027 0.00625 0.00802 3.12453 3.12269 -0.01566 0.00490 -3.13345 3.11156 -0.03061 -0.03681 3.10421 -0.01554 3.13271 -3.13620 0.01204 -0.01537 3.13156 -3.13166 0.01526 -0.01188 3.13239 3.13689 -0.00203 -0.01070 3.13765 3.12766 -0.00718 3.14026 -0.00701 -0.00075 3.13516 -3.13905 0.00191 0.00199 -3.14024 0.00811 -3.13049 -3.14020 0.00439 0.00971 -3.13194 -3.13727 0.00427 0.00577 -3.13882 -3.13852 0.00007 0.00349 -3.13805 3.13828 -0.00326 -0.00111 3.13814 -3.13714 0.00211 -0.00132 3.14037 3.14093 -0.00057 -3.14093 0.00182 0.00299 -3.13744 -3.14105 -0.00062 0.00044 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.009640 0.002844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.628310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 9 10 14 6 9 12 10 13 8 9 10 31 11 32 33 14 34 35 15 17 16 18 19 20 36 21 37 22 38 23 39 26 27 24 40 25 41 24 42 25 43 44 45 28 46 29 47 30 48 30 49 1.8193 1.2562 1.2557 1.266 1.4484 1.4193 1.4404 1.4191 1.4403 1.5511 1.5295 1.5296 1.108 1.5393 1.1036 1.1035 1.5323 1.109 1.1101 1.4172 1.4179 1.4175 1.4174 1.5032 1.4112 1.092 1.4114 1.092 1.4108 1.0937 1.4106 1.0936 1.4211 1.4218 1.414 1.0952 1.4138 1.0953 1.4141 1.0954 1.4141 1.0954 1.0951 1.0951 1.4105 1.0945 1.4074 1.0948 1.4092 1.0936 1.411 1.0936 -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 = 0.0001|-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 = -0.0001|-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 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 6 6 9 5 5 10 8 8 8 9 9 10 7 7 7 11 11 32 2 2 5 3 3 6 8 8 8 14 14 34 5 5 15 6 6 16 4 4 11 12 12 20 13 13 21 12 12 22 13 13 23 14 14 26 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 19 19 28 19 19 29 26 26 30 27 27 30 1 1 28 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 12 12 10 13 13 9 10 31 10 31 31 11 32 33 32 33 33 5 7 7 6 7 7 14 34 35 34 35 35 15 17 17 16 18 18 11 19 19 20 36 36 21 37 37 22 38 38 23 39 39 26 27 27 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 28 46 46 29 47 47 30 48 48 30 49 49 28 29 29 110.0484 120.211 124.2269 110.1535 120.3828 124.7644 112.791 114.6347 107.7049 104.8329 109.6422 107.0391 112.9302 108.3196 108.5708 109.9679 109.6571 107.2198 124.7865 127.5558 107.4887 124.9232 127.5767 107.4079 112.3056 110.3362 110.6497 108.7005 108.1531 106.4922 118.6076 120.8406 120.5317 118.6768 120.763 120.5467 120.8683 120.5182 118.6125 119.2849 119.9208 120.7835 119.2659 119.9353 120.783 119.4159 120.3119 120.271 119.4109 120.2981 120.2907 122.6985 118.332 118.9695 120.696 119.1918 120.1111 120.6949 119.1808 120.1235 120.5635 119.3111 120.1252 120.583 119.2855 120.1304 119.5009 120.2707 120.2281 119.492 120.2847 120.2233 120.7663 120.6662 118.5667 120.9921 118.1992 120.8086 118.6835 120.9587 120.3577 118.548 121.0454 120.4066 118.941 119.0184 122.0405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 9 9 12 12 6 6 12 12 6 6 9 9 5 5 13 13 5 5 10 10 9 9 9 10 10 10 31 31 31 8 8 10 10 31 31 8 8 9 9 31 31 7 7 7 32 32 32 33 33 33 8 8 34 34 35 35 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 4 4 11 11 12 12 36 36 13 13 37 37 12 12 38 38 13 13 39 39 14 14 27 27 14 14 26 26 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 46 46 19 19 47 47 26 26 48 48 27 27 49 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 10 13 10 13 2 7 2 7 15 17 15 17 3 7 3 7 16 18 16 18 11 32 33 11 32 33 11 32 33 2 5 2 5 2 5 3 6 3 6 3 6 14 34 35 14 34 35 14 34 35 4 19 4 19 4 19 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 26 27 26 27 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 28 46 28 46 29 47 29 47 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 45 30 48 30 48 30 49 30 49 1 29 1 29 1 28 1 1.8733 -154.9452 -152.9968 50.1847 -175.8035 -0.2295 -22.1541 153.4199 -159.0839 22.5348 49.7649 -128.6164 -179.4065 -2.6784 -23.8231 152.9049 -158.516 22.8184 48.2173 -130.4483 56.7071 178.7569 -65.1258 -63.1716 58.8781 174.9955 177.8301 -60.1201 55.9972 48.7005 -126.714 174.0802 -1.3343 -71.3139 113.2716 -56.7363 126.6488 179.0493 2.4344 62.6349 -113.98 176.5188 -62.039 55.556 55.3997 176.8419 -65.5631 -62.262 59.1801 176.7752 -1.363 179.0151 -123.7364 56.6416 121.025 -58.5969 -177.8473 0.966 0.5392 179.3525 178.5928 -1.8242 0.2426 179.8257 -178.2017 0.3656 0.4669 179.0342 178.9155 -0.9 0.2749 -179.5406 178.302 -1.7359 -2.0747 177.8874 -0.895 179.4932 -179.6977 0.6904 -0.8837 179.4253 -179.4386 0.8704 -0.6825 179.47 179.7343 -0.1132 -0.613 179.7745 179.2025 -0.41 179.9153 -0.4095 -0.0465 179.6287 -179.8488 0.1133 0.1147 -179.9231 0.4641 -179.3518 -179.9277 0.2565 0.5532 -179.437 -179.7587 0.2511 0.3343 -179.8498 -179.8195 -0.0035 0.2045 -179.8053 179.8137 -0.1961 -0.0598 179.806 -179.7417 0.1241 -0.0736 179.9339 179.9653 -0.0272 -179.9651 0.1033 0.1682 -179.7633 -179.9687 -0.0372 0.0238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 399.7213999999997 AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.637459 0.000000 9.610388 4.752718 0.000000 6.670821 5.306116 5.171891 0.000000 9.482477 2.334531 3.499650 5.951571 0.000000 9.376119 3.500595 2.335218 5.856660 1.434047 0.000000 9.353829 2.465194 2.464982 4.259234 2.404475 2.404880 0.000000 8.322072 3.117036 3.112437 2.735658 3.549734 3.515082 1.531279 0.000000 9.385790 1.200995 3.594611 5.022476 1.451414 2.358473 1.524843 2.535747 0.000000 9.394082 3.594918 1.200600 4.967251 2.357758 1.451880 1.525306 2.544105 2.415653 0.000000 6.861037 3.548123 3.655338 2.388803 3.667130 3.629947 2.556137 1.531230 3.006980 3.090526 0.000000 9.131024 2.944593 4.713991 6.630210 1.452664 2.462627 3.709827 4.582014 2.523688 3.644633 4.282749 0.000000 10.313043 4.710312 2.942196 7.209792 2.462368 1.454172 3.712471 4.900459 3.643512 2.523694 5.019582 3.111640 0.000000 5.996052 4.799181 4.767951 1.212517 5.175104 5.094940 3.889890 2.512737 4.439529 4.441569 1.515922 5.688244 6.439988 0.000000 9.748798 2.892709 5.912691 7.307664 2.434481 3.723389 4.489711 5.322868 3.035534 4.769043 5.102514 1.407702 4.331245 6.424551 0.000000 10.329786 5.911905 2.903530 7.519563 3.720528 2.433707 4.497444 5.475917 4.770087 3.042908 5.510967 4.322869 1.407371 6.775586 5.626177 0.000000 8.523779 4.223391 5.032348 7.012404 2.505079 2.868877 4.587456 5.279701 3.676137 4.169536 4.655862 1.404061 3.192772 5.938875 2.444685 4.082736 0.000000 11.333371 5.020947 4.210140 8.358303 2.870018 2.506686 4.584331 5.920932 4.163342 3.668703 6.100376 3.201389 1.403713 7.576549 4.104253 2.445126 3.395261 0.000000 4.500925 5.773489 5.758510 2.362741 5.943048 5.853178 5.119668 3.895344 5.446567 5.459756 2.569707 6.145747 7.100029 1.496369 6.877444 7.339987 6.103773 8.230408 0.000000 9.789109 4.151317 7.120535 8.249146 3.719273 4.870505 5.813996 6.521635 4.378908 6.018694 6.083875 2.416503 5.310920 7.284738 1.395332 6.513330 2.805187 4.957517 7.499640 0.000000 11.365876 7.117430 4.158137 8.893208 4.867887 3.719024 5.821967 6.857957 6.018821 4.384545 6.898018 5.302563 2.415832 8.144789 6.515920 1.395568 4.932367 2.805592 8.644460 7.265914 0.000000 8.590129 5.161343 6.417425 7.997787 3.766306 4.260229 5.891956 6.491360 4.843230 5.562298 5.723937 2.414934 4.439347 6.871118 2.804405 5.250594 1.397073 4.390448 6.811694 2.420571 5.899606 0.000000 12.273198 6.405567 5.149803 9.607008 4.260262 3.767409 5.891211 7.216715 5.556659 4.837859 7.373216 4.443575 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AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.620561 0.000000 9.968550 4.850356 0.000000 6.836863 5.278294 5.286484 0.000000 9.718278 2.372044 3.558372 6.044721 0.000000 9.812870 3.556061 2.372916 6.040696 1.448406 0.000000 9.546684 2.501956 2.501784 4.329694 2.378764 2.377481 0.000000 8.505353 3.089340 3.177051 2.786755 3.567813 3.586687 1.551073 0.000000 9.560672 1.256183 3.652172 5.111559 1.419258 2.349808 1.529540 2.565802 0.000000 9.678758 3.650531 1.255651 5.076336 2.351192 1.419109 1.529617 2.592964 2.424275 0.000000 7.033948 3.492436 3.744376 2.437463 3.724567 3.789697 2.575991 1.539305 3.054383 3.152605 0.000000 9.535029 2.981004 4.793968 6.869153 1.440392 2.504431 3.726297 4.692715 2.527594 3.655974 4.478880 0.000000 10.710333 4.807018 2.997996 7.368190 2.506482 1.440270 3.726140 4.972036 3.662830 2.533599 5.138875 3.087410 0.000000 6.135603 4.730839 4.889098 1.265954 5.246303 5.282084 3.939545 2.551075 4.500400 4.536528 1.532330 5.908714 6.588677 0.000000 10.173125 2.994404 6.007517 7.600095 2.457209 3.759489 4.546329 5.476485 3.090172 4.804670 5.345421 1.417172 4.301629 6.695540 0.000000 10.734829 6.008766 2.998418 7.697839 3.760244 2.458241 4.546031 5.576167 4.805978 3.091356 5.631272 4.296687 1.417473 6.934203 5.594927 0.000000 8.978398 4.222506 5.109136 7.262391 2.485825 2.936215 4.593291 5.385249 3.665665 4.170471 4.843579 1.417934 3.160564 6.164440 2.461825 4.022806 0.000000 11.761859 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4.403117 2.441820 8.995124 5.181044 2.830545 4.347018 1.410581 9.654550 5.814298 2.442778 5.078767 0.000000 9.763089 5.188691 7.450575 8.915128 4.266279 5.168036 6.474592 7.208276 5.178020 6.395449 6.624781 2.826384 5.329818 7.805282 2.455222 6.294163 2.453382 5.028993 7.855796 1.413960 6.904663 1.414127 5.773070 0.000000 12.775697 7.476928 5.222806 10.050383 5.168882 4.266113 6.477824 7.736925 6.407989 5.190093 7.876705 5.325595 2.826197 9.261717 6.298680 2.455236 5.015120 2.453412 9.854457 6.910412 1.413829 5.762701 1.414115 6.677325 0.000000 4.099684 5.705249 6.116239 3.703654 5.744498 5.860090 5.458975 4.534607 5.505898 5.665363 3.008781 5.822240 6.931074 2.566570 6.605302 7.172417 5.556324 8.007170 1.421132 7.078282 8.428481 6.133615 9.137978 6.873338 9.334276 0.000000 4.097705 6.941462 7.095023 2.825648 7.448006 7.482692 6.427133 5.061856 6.845332 6.870837 3.901174 7.828312 8.675225 2.511948 8.557558 8.844300 7.791486 9.853807 1.421844 9.184120 10.157278 8.494552 11.037041 9.164904 11.182554 2.449206 0.000000 2.788780 6.953214 7.376773 4.868733 6.933007 7.052960 6.843924 5.944339 6.807330 6.968872 4.419043 6.816776 8.007902 3.855624 7.537676 8.159410 6.353753 9.048145 2.461705 7.796765 9.323384 6.684003 10.096983 7.407350 10.230074 1.410526 2.831509 0.000000 2.791323 8.004767 8.210153 4.232948 8.407219 8.457222 7.642150 6.356794 7.936060 7.984770 5.072073 8.604454 9.566257 3.818123 9.307050 9.670369 8.391158 10.726533 2.462359 9.761121 10.920322 8.914054 11.853456 9.585848 11.950407 2.835097 1.407395 2.467103 0.000000 1.819348 7.986559 8.310129 5.053898 8.160719 8.247221 7.796536 6.703162 7.895715 8.003188 5.254240 8.140821 9.248644 4.316359 8.834214 9.343330 7.741072 10.343911 2.813915 9.118934 10.521909 8.088561 11.406093 8.775959 11.495919 2.425616 2.422748 1.409223 1.410997 0.000000 10.537396 2.920828 2.829813 4.852798 3.075610 3.052043 1.107988 2.163041 2.169440 2.135556 3.507619 4.474271 4.209398 4.710884 5.135519 5.037645 5.471268 4.919073 6.066148 6.527993 6.279810 6.795367 6.191407 7.254485 6.785564 6.474086 7.222501 7.873365 8.501785 8.761852 0.000000 8.786019 4.127338 2.951038 2.665163 4.374761 4.077163 2.167942 1.103644 3.498950 2.820303 2.178939 5.585462 5.336492 2.766694 6.467077 5.716247 6.184565 6.458922 4.205910 7.707222 7.078611 7.479807 7.689303 8.161895 7.965347 4.976254 5.148917 6.354476 6.489463 6.979242 2.470794 0.000000 8.792481 2.923157 4.170820 2.773298 4.103968 4.411247 2.171094 1.103467 2.840203 3.518106 2.174826 5.156995 5.822204 2.815818 5.690011 6.555513 6.010298 6.699279 4.230989 6.899215 7.938149 7.171325 8.058315 7.566682 8.610108 4.949999 5.211374 6.331180 6.537359 6.990133 2.447147 1.776716 0.000000 6.921090 2.895871 4.403197 3.160761 3.374839 3.823503 2.850418 2.187636 2.730485 3.555591 1.108966 3.851235 5.180075 2.160442 4.543439 5.864266 4.268774 6.106594 2.849682 5.450139 7.240749 5.236451 7.433905 5.762727 7.934983 2.891257 4.198235 4.236394 5.222213 5.211990 3.829776 3.099766 2.514964 0.000000 6.932420 4.063380 3.218291 3.140770 3.607699 3.334728 2.804973 2.192503 3.347817 2.794621 1.110123 4.310814 4.528992 2.154152 5.401062 4.815006 4.403495 5.744743 2.855411 6.357451 6.195547 5.550701 6.935188 6.432318 7.135484 2.937495 4.179225 4.272947 5.210132 5.222369 3.819112 2.566893 3.100590 1.777963 0.000000 10.746815 2.513040 6.152973 7.586551 2.670617 4.069491 4.393672 5.363315 2.889674 4.917340 5.486359 2.178241 4.734333 6.823110 1.092013 6.107430 3.448683 4.420022 7.480893 2.182088 7.015176 3.922771 5.617009 3.447628 6.815909 7.077135 8.816411 8.101230 9.667373 9.327884 4.788262 6.365089 5.402157 4.711920 5.718283 0.000000 10.071468 6.139202 2.484610 7.023262 4.070302 2.672454 4.390446 5.165036 4.911354 2.880525 5.131675 4.729743 2.178654 6.295706 6.105626 1.091996 4.409771 3.448622 6.886118 7.012159 2.182215 5.607376 3.922456 6.809837 3.447592 6.585716 8.102959 7.567134 8.926292 8.666844 4.952600 5.161255 6.217306 5.528799 4.221386 6.613617 0.000000 8.676958 4.697641 4.502883 6.992486 2.724315 2.617643 4.489411 5.210472 3.910978 3.766312 4.604872 2.184504 2.712974 5.887967 3.452818 3.251001 1.093686 3.291540 6.095094 3.921536 4.152638 2.177644 4.174984 3.444415 4.550950 5.263775 7.471838 6.061607 8.065764 7.430033 5.414029 5.860295 5.996577 4.249392 3.941575 4.351822 3.498646 0.000000 11.927390 4.552805 4.731609 8.544593 2.622738 2.721721 4.488363 5.933634 3.788000 3.922482 6.249162 2.730266 2.183802 7.778736 3.277697 3.452625 3.308757 1.093579 8.542024 4.186247 3.921413 4.201037 2.177561 4.584604 3.444400 8.111240 9.953917 9.181363 10.853391 10.485512 4.747357 6.535950 6.490199 5.978881 5.934821 3.517498 4.351513 3.563591 0.000000 10.919961 4.714148 8.162525 9.276653 4.622322 5.883771 6.639083 7.430160 5.136184 6.965715 7.149842 3.430449 6.253232 8.336198 2.167682 7.484173 3.923075 5.748740 8.605298 1.095239 8.172307 3.437894 6.625238 2.180058 7.799114 7.861121 9.885412 8.541170 10.446714 9.818014 7.194261 8.474265 7.500620 6.196174 7.266883 2.504396 8.060218 5.016757 4.936146 0.000000 12.016558 8.166815 4.724233 9.522168 5.884054 4.623416 6.640498 7.599757 6.968714 5.139994 7.606546 6.245738 3.430644 8.782389 7.482732 2.167740 5.730647 3.923135 9.278349 8.169281 1.095279 6.607388 3.437820 7.789524 2.180107 8.830205 10.475552 9.651126 11.184889 10.788666 7.040001 7.587041 8.616772 7.907976 6.686686 8.061916 2.504393 4.901947 5.016652 9.174822 0.000000 8.911957 6.163777 7.000272 8.806757 4.650781 4.986765 6.702344 7.324222 5.772499 6.204522 6.505993 3.433007 4.895289 7.600409 3.926230 5.403228 2.168769 4.921252 7.446574 3.438156 5.889730 1.095447 5.440977 2.180532 5.908460 6.295399 8.722810 6.658007 9.002795 8.056382 7.622506 8.104932 7.943480 5.861541 5.978007 5.018191 5.780415 2.498427 4.956376 4.347193 6.563662 0.000000 13.594504 7.048461 6.208281 10.688065 4.988435 4.648808 6.704678 8.138709 6.225041 5.787749 8.394226 4.898948 3.432057 9.892188 5.418422 3.925891 4.920152 2.168212 10.555661 5.911873 3.437894 5.448447 1.095356 5.927857 2.180501 10.007350 11.954752 10.948636 12.763785 12.283774 6.899590 8.579998 8.813199 8.220636 7.873651 5.793279 5.017789 4.935200 2.498009 6.590293 4.347159 5.833083 0.000000 10.068481 6.181747 8.509462 9.814331 5.361349 6.238544 7.555422 8.238340 6.247001 7.474457 7.578681 3.921484 6.324950 8.679062 3.446610 7.217864 3.444927 5.957108 8.602699 2.181657 7.722935 2.181351 6.557435 1.095104 7.425810 7.532754 9.855789 7.903080 10.156376 9.247927 8.340293 9.200652 8.570196 6.681738 7.383715 4.352705 7.743650 4.348308 5.527402 2.515449 8.564363 2.515247 6.612131 0.000000 13.648643 8.538509 6.218136 11.108958 6.239213 5.361192 7.559134 8.818930 7.487945 6.259829 8.952241 6.320238 3.921302 10.319321 7.222327 3.446753 5.942230 3.444842 10.877716 7.728756 2.181690 6.545536 2.181290 7.425176 1.095107 10.322664 12.191332 11.164048 12.921738 12.429703 7.830819 9.016495 9.696559 9.014072 8.184582 7.749932 4.352848 5.492630 4.348173 8.574580 2.515776 6.589923 2.515198 8.079701 0.000000 4.948418 4.977768 5.504521 4.065502 4.778907 4.938952 4.817729 4.165258 4.702696 4.931546 2.648093 4.768392 5.971654 2.810128 5.599365 6.293679 4.461802 6.988869 2.191866 6.077027 7.538772 5.071267 8.117322 5.851541 8.368464 1.094523 3.448818 2.159641 3.929502 3.412170 5.889030 4.747990 4.681809 2.329078 2.422235 6.139150 5.811243 4.195135 7.078759 6.912336 8.011830 5.278611 8.961233 6.558963 9.361186 0.000000 4.972306 7.215641 7.260263 2.464019 7.890371 7.894878 6.566663 5.088446 7.141234 7.115260 4.200398 8.422851 9.134884 2.676664 9.137163 9.307372 8.517217 10.334726 2.165984 9.868131 10.644852 9.314951 11.544644 9.960828 11.693420 3.432198 1.094834 3.926102 2.181237 3.425485 7.230076 5.018053 5.117096 4.646130 4.609810 9.289097 8.535441 8.197514 10.421189 10.545264 10.955828 9.611511 12.472356 10.701206 12.715136 4.343990 0.000000 2.915367 7.272799 7.778947 5.843518 7.051140 7.201038 7.312585 6.598498 7.115954 7.321429 5.060392 6.726612 8.023784 4.747900 7.414917 8.162814 6.082711 8.976275 3.457063 7.495465 9.232333 6.207524 9.944482 6.935015 10.069441 2.184627 3.925024 1.093604 3.453278 2.177073 8.384990 7.084657 7.037248 4.741552 4.794438 8.091588 7.651649 5.818319 9.120028 8.238875 9.556131 6.043358 10.752395 7.316453 10.954894 2.496589 5.019675 0.000000 2.919820 8.979582 9.131926 4.893386 9.464875 9.499488 8.593878 7.244479 8.942944 8.965022 6.044175 9.687527 10.613385 4.694094 10.369788 10.681683 9.484482 11.792736 3.457838 10.816495 11.924556 9.992714 12.916696 10.647249 12.985861 3.928637 2.182726 3.453354 1.093616 2.179203 9.404548 7.296699 7.362358 6.238882 6.216611 10.702554 9.901477 9.151858 11.925666 11.475332 12.149857 10.062496 13.837378 11.192802 13.950214 5.022971 2.532138 4.348992 0.000000 0.2021528 0.0715749 0.0666315 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= 326 326 327 327 327 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 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= 24753 NPrTT= 126939 LenC2= 19869 LenP2D= 60290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.70D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 327 327 327 327 327 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1718.79632991665 -1717.32083958862 1.475490328032 -1718.61936807521 -1.298528486588 -1719.36120620347 -0.741838128257 -1719.37140503192 -0.010198828450 -1719.43275574425 -0.061350712331 -1719.43619802894 -0.003442284689 -1719.43677588539 -0.000577856455 -1719.43688608453 -0.000110199136 -1719.43690776623 -0.000021681702 -1719.43710808164 -0.000200315414 -1719.43711954543 -0.000011463784 -1719.43711379826 0.000005747164 -1719.43712477170 -0.000010973438 -1719.43712532945 -0.000000557750 -1719.43712535884 -0.000000029389 -1719.43712536026 -0.000000001422 -1719.43712536050 -0.000000000231 -1719.43712536053 -0.000000000038 -1719.43712536 19 1.713342959651e+03 -9.735091364851e+03 3.448011746527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 402653184 MDV= 402407939 LenX= 402407939 LenY= 402287782 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. 8.32885085e-01 -1.10802292e+00 6.84978599e-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 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027142920 -0.025884529 0.024612890 -0.024258356 -0.031079686 -0.068243023 -0.002394340 0.064479666 0.044537080 -0.028911793 0.062184756 -0.034965599 -0.016384541 -0.006155630 0.001177648 0.012023823 0.011230696 -0.004743066 0.009975997 0.004465283 -0.004652767 -0.010287718 0.011350623 -0.007255596 0.034538876 0.028989069 0.060846782 -0.000185341 -0.065319138 -0.036384517 0.010550106 -0.003135631 -0.000076857 0.005353069 0.013361941 -0.009772365 -0.016706804 0.002045662 -0.000852244 0.022719237 -0.056735543 0.032817936 0.002449360 0.003454434 -0.009501717 -0.007925655 0.004080569 0.003445546 -0.000957133 0.008916291 0.007314119 -0.002649647 -0.004369104 -0.010176517 0.002931464 0.008027247 -0.005905289 -0.000255667 -0.006606666 -0.007871538 0.000704058 0.005669694 0.008513033 -0.002221927 -0.004150364 0.008402511 0.008288438 -0.003881962 -0.002641719 -0.000144509 -0.011635106 0.001306349 0.009160242 -0.000523660 0.006966016 0.008418849 -0.004860046 0.000160144 -0.006919089 0.008185729 -0.001321353 0.005317380 -0.005833704 -0.000311555 -0.004641183 0.007690374 -0.001430410 0.013470070 0.010735652 -0.011186018 -0.003443741 -0.006626386 0.006150102 0.002324713 -0.005329111 -0.001004753 0.002549894 -0.001142936 0.004386842 -0.000542473 0.001248240 0.000254842 -0.001965832 -0.000277284 -0.000820724 0.000963482 0.000126071 0.001875209 -0.000039473 -0.001773718 -0.000436788 0.000220912 0.002529507 0.000904967 -0.001461473 -0.000783241 -0.001974625 0.000469974 -0.001824504 -0.002781769 -0.000302578 0.001622639 0.003079050 -0.000517177 -0.001131814 0.003450499 0.002825663 -0.001819012 -0.001316357 0.000282971 -0.004760283 0.000773887 0.003769518 -0.000552194 0.002985820 0.001877267 -0.001166045 -0.000062766 0.001410880 -0.000606621 -0.000394211 -0.000106291 -0.002504104 0.000872695 -0.002230584 0.000073880 0.001250176 0.068243023 0.016595736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1719.46211328037 -1719.46213322692 -0.000019946558 -1719.46213010755 0.000003119370 -1719.46213354795 -0.000003440398 -1719.46213365793 -0.000000109982 -1719.46213366701 -0.000000009078 -1719.46213366873 -0.000000001715 -1719.46213366874 -0.000000000008 -1719.46213366884 -0.000000000109 -1719.46213367 9 1.711963854415e+03 -9.647605155334e+03 3.405071138149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 402653184 MDV= 402407939 LenX= 402407939 LenY= 402287782 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 -100.716802 -18.768180 -18.767434 -18.764271 -14.099890 -14.099437 -10.030224 -10.029501 -10.000768 -9.987154 -9.973524 -9.971901 -9.946898 -9.939449 -9.938122 -9.937544 -9.936247 -9.932061 -9.926906 -9.924806 -9.924357 -9.923030 -9.922719 -9.922355 -9.921120 -9.921046 -9.920806 -9.920785 -9.918896 -9.918669 -9.195810 -7.021546 -7.007988 -7.007369 -1.008949 -0.974491 -0.959767 -0.947775 -0.832622 -0.826521 -0.801539 -0.779485 -0.773446 -0.765302 -0.722897 -0.707125 -0.699647 -0.695219 -0.692722 -0.679123 -0.677404 -0.626286 -0.588083 -0.582728 -0.581945 -0.579209 -0.566617 -0.558084 -0.541205 -0.520954 -0.513880 -0.507812 -0.484467 -0.474568 -0.458170 -0.455493 -0.451694 -0.442147 -0.429687 -0.426622 -0.424663 -0.419339 -0.415683 -0.407510 -0.404571 -0.403570 -0.399367 -0.394797 -0.388347 -0.387093 -0.380125 -0.376684 -0.375632 -0.367945 -0.358499 -0.348174 -0.345229 -0.340255 -0.337944 -0.334952 -0.332336 -0.328341 -0.323732 -0.321233 -0.319919 -0.315934 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0.419161 0.423363 0.427213 0.432660 0.434301 0.440943 0.445210 0.451682 0.454098 0.465050 0.470479 0.472981 0.476080 0.486483 0.490017 0.494286 0.502472 0.505123 0.513173 0.516963 0.529105 0.552488 0.561280 0.568348 0.582681 0.585600 0.592642 0.601361 0.604462 0.608868 0.612653 0.619439 0.622369 0.625054 0.631637 0.635400 0.648630 0.652248 0.674098 0.675096 0.681594 0.686780 0.693538 0.708295 0.715602 0.724366 0.746561 0.756055 0.770679 0.776136 0.784759 0.798179 0.819203 0.819441 0.842108 0.855903 0.875659 0.881708 0.894769 0.898270 0.901057 0.901707 0.923391 0.928678 0.933966 0.939873 0.948863 0.952852 0.953048 0.965083 0.970087 0.971648 0.981800 0.995412 1.009216 1.026184 1.033576 1.047002 1.052623 1.085426 1.092777 1.105878 1.107629 1.111160 1.137413 1.142892 1.155213 1.163538 1.185377 1.194396 1.211583 1.240270 1.253179 1.269167 1.280735 1.311324 1.322299 1.376888 1.403420 1.433034 1.464544 1.471649 1.482001 1.522664 1.537461 1.653998 1.694894 1.728042 5.861269 5.893683 5.896188 8.796857 22.265513 22.285397 22.313399 22.443152 22.469186 22.477534 22.522498 22.542228 22.542678 22.545022 22.548123 22.563039 22.600934 22.615973 22.621882 22.644092 22.658138 22.663099 22.675890 22.680624 22.685041 22.755077 22.757095 22.758504 31.503098 31.511786 41.529241 41.539948 41.557689 217.698839 137.016875 29.116826 29.116894 29.117000 22.045232 22.045247 15.955472 15.955577 15.955658 15.956524 15.956134 15.956190 15.954195 15.954217 15.954425 15.953498 15.954524 15.954373 15.954399 15.955847 15.954370 15.955067 15.955230 15.955850 15.955186 15.956135 15.955172 15.954847 15.956131 15.957344 21.398098 20.479080 20.497398 20.497756 2.062077 2.600768 2.615465 2.507958 1.938351 1.890199 1.505412 2.236078 1.703715 1.527498 1.595699 1.624036 1.883787 1.615035 1.615977 1.815781 1.748866 1.602889 1.595542 1.778844 1.680907 1.501927 1.462633 1.580065 1.610164 1.478289 1.363411 1.325012 1.264807 1.288677 1.306201 1.399302 1.474944 1.416000 1.373758 1.262939 1.427640 1.402996 1.465999 1.404390 1.233420 1.314743 1.495445 1.552671 1.629700 1.378834 2.095623 1.930679 1.603891 1.303299 1.568347 1.400794 1.569488 1.462026 1.350868 1.412946 1.424734 1.318535 1.558684 1.383247 1.381591 1.286067 1.899331 1.897789 2.381462 1.438345 1.153312 1.744306 1.381654 1.502330 1.768108 1.404892 2.320219 2.340402 1.883336 1.811019 1.903534 1.600076 1.616430 1.384341 1.597133 1.522350 1.955248 2.667046 1.868075 2.935590 1.281476 1.612418 1.484800 1.326258 1.801032 1.602354 1.286796 1.503672 1.328462 1.403118 1.462720 1.209850 1.472186 1.240684 1.383481 1.251465 1.276894 1.288929 1.288601 1.629704 1.498168 1.458849 1.386690 1.398074 2.041472 1.914644 1.434703 1.163703 1.257568 1.358313 1.284518 1.759254 1.434729 1.492902 1.592813 1.763705 1.636786 1.396098 1.463813 1.585579 1.378077 1.315976 1.330496 1.618923 1.471380 1.385254 1.556634 1.431294 1.744850 1.475362 1.606543 1.408429 1.530998 1.320888 1.770889 1.631574 1.656995 1.755707 1.773649 1.630309 1.649001 2.010404 1.619885 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74384 1.22401 0.97468 1.01025 1.08966 0.92824 1.79468 1.79578 1.79699 0.22786 0.22792 0.22808 0.82144 0.83389 0.84650 0.80086 0.82966 0.86629 1.13253 0.85913 0.97656 0.86020 1.09792 1.23175 1.04463 0.37088 0.37274 0.25780 1.13253 0.85914 0.97705 0.85822 1.11833 1.09968 1.15593 0.39131 0.28043 0.32869 1.13255 0.85914 0.97687 0.87011 1.30304 1.04342 1.01648 0.41269 0.26272 0.33417 1.15928 0.83084 0.82430 0.78029 1.15396 0.93816 0.94543 0.34543 0.10097 0.16038 1.15927 0.83085 0.82416 0.77591 1.07054 0.96368 1.00435 0.26030 0.13103 0.22968 1.17422 0.81396 0.71882 0.66646 0.90017 0.89233 0.87533 0.11096 0.10074 0.08682 1.17427 0.81419 0.72348 0.65862 0.81213 0.91712 0.93402 0.03090 0.15539 0.18072 1.17452 0.81392 0.78751 0.28584 0.76191 0.89265 0.83040 0.13315 0.10148 0.10559 1.17452 0.81394 0.78759 0.28059 0.79878 0.81303 0.87408 0.16455 0.10113 0.08587 1.17421 0.81408 0.71980 0.68629 0.86909 0.91284 0.91281 0.09163 0.17351 0.17623 1.17437 0.81404 0.76249 0.33427 0.83559 0.78567 0.95717 0.21167 -0.13250 -0.20133 1.17437 0.81405 0.76268 0.32962 0.81985 0.87619 0.88260 -0.12513 0.12308 -0.11790 1.17464 0.81372 0.79001 0.36709 0.91843 0.80541 0.72915 0.06312 0.07966 0.13148 1.17437 0.81407 0.75369 0.54950 0.76394 0.92010 0.93589 0.23070 0.05586 0.17561 1.17437 0.81407 0.75334 0.55093 0.93498 0.81309 0.87263 0.16849 0.21048 0.08696 1.17435 0.81405 0.75153 0.53580 0.77641 0.93079 0.91729 0.24385 0.06841 0.14515 1.17435 0.81406 0.75163 0.53731 0.88249 0.82005 0.92227 0.04378 0.21007 0.19674 1.17436 0.81385 0.75261 0.47687 0.90868 0.87546 0.82145 -0.13341 -0.10449 0.11887 1.17442 0.81414 0.75616 0.53162 0.75434 0.92028 0.92934 0.24017 0.03245 0.05874 1.17442 0.81414 0.75607 0.53093 0.89231 0.79692 0.91463 -0.02219 0.20066 0.15453 1.17442 0.81413 0.75596 0.52800 0.75693 0.91176 0.93560 0.23840 -0.01456 0.10744 1.17442 0.81414 0.75631 0.52696 0.91139 0.79986 0.89302 0.12041 0.20763 0.00083 1.17441 0.81417 0.75506 0.53985 0.75981 0.94022 0.90435 0.23737 0.14009 -0.01710 1.17441 0.81417 0.75508 0.53964 0.91259 0.79399 0.89789 0.11710 0.17566 0.06761 1.17439 0.81398 0.75395 0.57449 0.94055 0.87172 0.79481 0.16674 0.07117 0.16463 1.17441 0.81400 0.75708 0.55707 0.90841 0.90066 0.79205 0.05213 0.19139 0.18609 1.17437 0.81405 0.75175 0.52985 0.89084 0.90508 0.82357 -0.05902 0.19541 0.19980 1.17438 0.81406 0.75278 0.53583 0.94955 0.86002 0.80859 0.17616 0.00626 0.14037 1.17454 0.81395 0.75567 0.63998 0.87089 0.84962 0.80128 -0.00888 0.04383 0.15992 0.50186 0.20339 0.50807 0.23286 0.50900 0.23779 0.50704 0.23273 0.50732 0.24623 0.51036 0.20968 0.51030 0.20940 0.51431 0.22053 0.51428 0.22086 0.51502 0.25200 0.51511 0.25271 0.51524 0.25303 0.51521 0.25314 0.51509 0.25089 0.51515 0.25139 0.51654 0.23127 0.50817 0.20785 0.51097 0.22996 0.51068 0.22734 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 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 C H H H H H H H H H H H H H H H H H H H -0.040645 -0.204165 -0.201324 -0.211174 -0.239033 -0.249786 -0.339817 -0.400844 0.113033 0.105925 -0.530495 0.458555 0.460597 0.127287 -0.373722 -0.379322 -0.357620 -0.352745 0.295745 -0.211657 -0.212407 -0.208067 -0.204962 -0.248238 -0.248144 -0.326430 -0.333295 -0.225700 -0.218018 -0.100802 0.294757 0.259072 0.253215 0.260237 0.246453 0.279960 0.280294 0.265153 0.264859 0.232981 0.232182 0.231729 0.231651 0.234027 0.233462 0.252196 0.283982 0.259072 0.261984 0.00000 1.30273574e+00 -1.44669796e+00 7.94236561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3112 -3.6771 2.0187 5.3442 -174.0568 -185.4702 -182.5890 -5.7690 -0.1940 -0.0420 6.6485 -4.7649 -1.8837 -5.7690 -0.1940 -0.0420 235.2139 -64.2268 -15.0984 80.7128 30.8712 -10.5970 114.5875 19.4770 -35.6637 -9.2610 -14845.4132 -3909.5399 -2833.5390 -535.3935 751.0450 -224.3076 98.1399 553.9366 170.9006 -3480.8194 -3050.3540 -1046.9344 195.2472 36.3715 -3.6415 0 -1719.4621337 6.792E-9 3.15E-5 4.9430241,-3.5425545,-1.4004696,-4.289145,-0.1442607,-0.0312069 C01 [X(C24H19Cl1N2O3)] 1.3027357 -1.446698 0.7942366 @ 0.000013003 0.000008930 -0.000016831 -0.000005346 0.000009097 0.000052099 -0.000004093 -0.000045295 -0.000024356 0.000017271 -0.000014272 -0.000001481 0.000033870 0.000117674 -0.000026007 -0.000072905 -0.000000746 -0.000028870 -0.000141062 -0.000076458 0.000055562 0.000057528 -0.000003914 -0.000001262 0.000050197 0.000007592 -0.000076517 0.000021062 0.000045528 0.000056348 -0.000064279 0.000045638 0.000026537 -0.000007526 -0.000111158 0.000052741 0.000068228 -0.000025102 0.000024302 -0.000013038 -0.000062451 0.000012941 -0.000003499 0.000033885 -0.000007150 -0.000027372 0.000012345 -0.000008856 0.000003091 0.000005453 0.000004239 -0.000000728 -0.000004893 -0.000010011 0.000011777 0.000037547 -0.000012429 0.000005157 -0.000012049 0.000023541 0.000026568 -0.000016384 -0.000003157 0.000004100 -0.000006462 -0.000021735 -0.000009039 0.000013491 0.000017905 0.000009401 0.000029073 -0.000004849 -0.000024380 -0.000005387 -0.000003676 0.000001147 0.000035814 -0.000028794 0.000018064 -0.000018601 0.000005381 -0.000046664 -0.000063225 0.000044082 -0.000055618 -0.000037687 0.000027252 0.000055744 0.000040000 -0.000045028 0.000045143 0.000023294 -0.000023341 -0.000006684 0.000012519 0.000003967 0.000000690 -0.000000693 -0.000007656 0.000010188 -0.000001981 -0.000016125 0.000019939 -0.000009293 -0.000004713 -0.000004499 -0.000004302 0.000005889 0.000010853 -0.000000060 -0.000001586 -0.000003000 -0.000013464 -0.000010106 0.000005061 0.000009312 0.000016125 0.000000864 0.000004943 0.000009044 0.000000801 -0.000007328 -0.000005043 0.000002911 0.000001092 -0.000013485 -0.000008004 0.000006243 0.000010497 -0.000004283 0.000014308 -0.000007412 -0.000011367 0.000006748 -0.000005875 -0.000005740 0.000008429 -0.000004464 0.000006706 0.000001938 -0.000005923 -0.000004049 0.000015732 -0.000015678 0.000023811 -0.000005424 -0.000006033 399.7213999999997 AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000199051 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H19ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.7213999999997 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26570.inp" -scrdir="/scratch/" chk=000199051-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 000199051 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 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 12 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 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 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 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 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| 0.000227 0.000056 0.078373 0.024516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2811.1079776564 346 808 346 109 109 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 0 399.7213999999997 AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.620561 0.000000 9.968551 4.850356 0.000000 6.836863 5.278295 5.286484 0.000000 9.718279 2.372044 3.558373 6.044721 0.000000 9.812871 3.556061 2.372916 6.040697 1.448406 0.000000 9.546684 2.501956 2.501783 4.329694 2.378764 2.377481 0.000000 8.505354 3.089340 3.177050 2.786756 3.567813 3.586687 1.551073 0.000000 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7.321430 5.060393 6.726613 8.023784 4.747900 7.414918 8.162815 6.082711 8.976276 3.457064 7.495466 9.232333 6.207525 9.944482 6.935016 10.069442 2.184627 3.925025 1.093604 3.453278 2.177072 8.384990 7.084657 7.037249 4.741553 4.794438 8.091587 7.651650 5.818319 9.120029 8.238875 9.556131 6.043358 10.752396 7.316453 10.954894 2.496589 5.019675 0.000000 2.919820 8.979582 9.131926 4.893386 9.464875 9.499489 8.593879 7.244480 8.942944 8.965023 6.044175 9.687528 10.613385 4.694094 10.369789 10.681684 9.484482 11.792736 3.457839 10.816495 11.924556 9.992715 12.916696 10.647250 12.985861 3.928637 2.182726 3.453355 1.093616 2.179204 9.404548 7.296699 7.362358 6.238883 6.216611 10.702554 9.901478 9.151858 11.925665 11.475333 12.149857 10.062496 13.837379 11.192802 13.950214 5.022971 2.532138 4.348992 0.000000 C24H19ClN2O3 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 0 399.7213999999997 AuxInfo=1/0/N:24,25,20,22,21,23,15,17,16,18,26,27,28,29,8,11,19,30,12,13,7,14,9,10,1,5,6,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,28.1,29.1,30.1/rA:49ClO1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s7;s8;s5;s6;s4s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s20s22;s21s23;s19;s19;s26;s27;s1s28s29;s7;s8;s8;s11;s11;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2021528 0.0715749 0.0666315 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= 24753 NPrTT= 126939 LenC2= 19869 LenP2D= 60290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.70D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 327 327 327 327 327 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1718.81418121966 -1717.05691633010 1.757264889567 -1718.51900530319 -1.462088973091 -1719.36697311472 -0.847967811532 -1719.28627331624 0.080699798476 -1719.42904779659 -0.142774480350 -1719.45605751503 -0.027009718442 -1719.46147610531 -0.005418590275 -1719.46190168092 -0.000425575611 -1719.46194636129 -0.000044680368 -1719.46210559626 -0.000159234973 -1719.46211593981 -0.000010343552 -1719.46210569827 0.000010241543 -1719.46212016725 -0.000014468977 -1719.46212095749 -0.000000790244 -1719.46212098306 -0.000000025571 -1719.46212098413 -0.000000001064 -1719.46212098440 -0.000000000271 -1719.46212098435 0.000000000051 -1719.46212098 19 1.711963734318e+03 -9.647604767186e+03 3.405070934228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 402653184 MDV= 402407371 LenX= 402407371 LenY= 402287214 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= 402652344 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= 680000000 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= 2.58D-14 1.00D-09 XBig12= 6.80D+02 1.21D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 2.11D+02 3.71D+00. 147 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 9.69D-01 1.15D-01. 147 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 5.89D-04 2.19D-03. 122 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 1.51D-07 2.65D-05. 19 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 1.80D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 3.96D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 732 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.089 -8.686 301.143 -5.332 14.855 252.250 507.598 -40.102 616.676 9.132 48.457 527.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12110.600S Thu Nov 2 23:57:38 2017 -100.71681 -18.76817 -18.76743 -18.76427 -14.09990 -14.09943 -10.03021 -10.02950 -10.00076 -9.98716 -9.97354 -9.97190 -9.94690 -9.93945 -9.93812 -9.93754 -9.93625 -9.93206 -9.92691 -9.92481 -9.92437 -9.92304 -9.92272 -9.92236 -9.92112 -9.92105 -9.92081 -9.92078 -9.91890 -9.91867 -9.19581 -7.02155 -7.00799 -7.00737 -1.00895 -0.97449 -0.95976 -0.94777 -0.83262 -0.82652 -0.80154 -0.77949 -0.77345 -0.76530 -0.72290 -0.70713 -0.69965 -0.69522 -0.69272 -0.67913 -0.67740 -0.62629 -0.58808 -0.58273 -0.58195 -0.57921 -0.56662 -0.55809 -0.54121 -0.52096 -0.51388 -0.50781 -0.48446 -0.47457 -0.45817 -0.45549 -0.45170 -0.44215 -0.42969 -0.42662 -0.42466 -0.41934 -0.41568 -0.40751 -0.40457 -0.40357 -0.39937 -0.39480 -0.38835 -0.38709 -0.38012 -0.37668 -0.37563 -0.36794 -0.35850 -0.34818 -0.34523 -0.34026 -0.33794 -0.33496 -0.33234 -0.32834 -0.32373 -0.32124 -0.31992 -0.31593 -0.29880 -0.29819 -0.28126 -0.27067 -0.25598 -0.24910 -0.24284 -0.24120 -0.23762 -0.23134 -0.22254 -0.21440 -0.20047 -0.10757 -0.07959 -0.06581 -0.06496 -0.05748 -0.05328 -0.04681 -0.02735 -0.02605 -0.02092 0.02922 0.06309 0.07251 0.07341 0.07876 0.08509 0.08686 0.09038 0.09155 0.10255 0.11542 0.11774 0.11851 0.12509 0.12742 0.12992 0.13065 0.13221 0.13611 0.14014 0.14516 0.14762 0.15157 0.15545 0.15753 0.16432 0.17336 0.17747 0.18724 0.18915 0.19397 0.19750 0.20313 0.21097 0.21183 0.22052 0.22222 0.22546 0.23390 0.23690 0.24937 0.25209 0.25235 0.25549 0.25759 0.26234 0.27170 0.27616 0.28261 0.28788 0.29118 0.29673 0.29710 0.30406 0.30672 0.31261 0.31596 0.32282 0.32575 0.32972 0.33344 0.33724 0.34113 0.34272 0.34556 0.34861 0.35121 0.35410 0.35464 0.35725 0.36096 0.36532 0.37377 0.37533 0.37715 0.37957 0.38158 0.38552 0.39158 0.39279 0.39601 0.40419 0.40555 0.41129 0.41449 0.41916 0.42337 0.42722 0.43266 0.43432 0.44095 0.44522 0.45171 0.45410 0.46507 0.47049 0.47299 0.47610 0.48651 0.49004 0.49429 0.50248 0.50514 0.51317 0.51697 0.52911 0.55251 0.56127 0.56835 0.58270 0.58561 0.59266 0.60137 0.60448 0.60887 0.61266 0.61943 0.62239 0.62509 0.63165 0.63543 0.64861 0.65222 0.67413 0.67511 0.68159 0.68675 0.69355 0.70830 0.71560 0.72439 0.74659 0.75607 0.77068 0.77613 0.78476 0.79820 0.81920 0.81944 0.84212 0.85593 0.87567 0.88170 0.89477 0.89828 0.90105 0.90171 0.92339 0.92868 0.93398 0.93987 0.94886 0.95284 0.95304 0.96509 0.97010 0.97166 0.98179 0.99539 1.00925 1.02616 1.03358 1.04698 1.05263 1.08542 1.09276 1.10587 1.10761 1.11115 1.13741 1.14289 1.15520 1.16353 1.18539 1.19440 1.21158 1.24027 1.25319 1.26915 1.28072 1.31132 1.32229 1.37690 1.40342 1.43305 1.46455 1.47166 1.48200 1.52267 1.53748 1.65401 1.69491 1.72806 5.86122 5.89366 5.89617 8.79684 22.26551 22.28539 22.31339 22.44315 22.46919 22.47754 22.52250 22.54222 22.54267 22.54502 22.54812 22.56304 22.60094 22.61597 22.62188 22.64409 22.65813 22.66310 22.67589 22.68062 22.68504 22.75507 22.75709 22.75850 31.50310 31.51178 41.52925 41.53995 41.55770 217.69883 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 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 C H H H H H H H H H H H H H H H H H H H -0.040618 -0.204202 -0.201371 -0.211170 -0.238981 -0.249743 -0.339867 -0.400775 0.113082 0.105981 -0.530394 0.458390 0.460581 0.127233 -0.373594 -0.379342 -0.357662 -0.352825 0.295820 -0.211686 -0.212381 -0.208043 -0.204941 -0.248234 -0.248122 -0.326559 -0.333220 -0.225700 -0.217989 -0.100868 0.294752 0.259058 0.253197 0.260213 0.246405 0.279953 0.280268 0.265184 0.264878 0.232993 0.232181 0.231725 0.231649 0.234036 0.233467 0.252193 0.283988 0.259070 0.261986 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 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 C -0.040618 -0.204202 -0.201371 -0.211170 -0.238981 -0.249743 -0.045115 0.111480 0.113082 0.105981 -0.023775 0.458390 0.460581 0.127233 -0.093640 -0.099075 -0.092478 -0.087947 0.295820 0.021308 0.019800 0.023683 0.026708 -0.014198 -0.014655 -0.074366 -0.049232 0.033370 0.043997 -0.100868 0.00000 -1.20292618e+00 1.60642678e+00 6.27617179e-01 3.14089401e+02 -8.68649532e+00 3.01143090e+02 -5.33233793e+00 1.48553555e+01 2.52250170e+02 -7.3512 -3.7617 -0.0013 0.0012 0.0016 2.6187 9.4622 12.2478 23.5060 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 9.3737 12.1681 23.4477 35.8031 50.0026 52.2299 58.7574 60.8904 73.6345 81.1663 82.5858 117.7173 123.8292 129.4750 204.7062 205.4830 211.5782 245.0013 254.2092 263.1072 265.1955 289.9300 303.6360 331.4257 368.9419 384.6698 403.7891 406.6887 407.0077 409.5684 442.7573 458.7588 473.5806 502.0230 505.0299 512.6259 563.9225 568.7451 587.9921 611.5100 613.4239 622.0569 633.9549 649.7442 679.5431 688.3922 694.0503 697.1421 717.7891 752.0439 758.7447 764.6542 789.6353 819.0165 829.7274 837.3917 838.4694 849.3614 853.3750 866.5039 910.9080 912.7187 933.7980 962.5007 970.0708 972.0245 972.6236 986.8780 987.8762 993.3334 993.4574 994.7259 998.6088 1019.6827 1024.7304 1033.2643 1046.0061 1071.2557 1072.0667 1087.2989 1094.2207 1110.3626 1122.4138 1138.3627 1173.4028 1175.0100 1175.5042 1179.7368 1185.8832 1190.4272 1190.7619 1212.0823 1231.7641 1236.0825 1286.3310 1287.3566 1294.5331 1301.6348 1312.1269 1322.9380 1336.7814 1360.8646 1373.3940 1382.8596 1385.4498 1398.5103 1436.2771 1442.9725 1447.9005 1451.6864 1474.9725 1479.1308 1482.4356 1564.6262 1590.0671 1591.6193 1593.8950 1603.8763 1605.5774 1608.0723 1634.5610 1664.7884 2963.5399 3006.1071 3015.8445 3032.6860 3095.8224 3133.9256 3134.0581 3144.8866 3145.1123 3150.8917 3154.6072 3161.0780 3161.4702 3172.3632 3172.5429 3172.8318 3176.2452 3190.8666 3191.2982 7.2864 8.0254 4.8531 5.7547 4.8477 5.8864 6.4686 3.9711 6.4985 7.2018 8.5225 2.6553 8.8660 4.2237 4.1874 3.9775 5.2605 5.6363 5.8426 7.4276 4.9310 7.8561 6.8904 7.8857 6.7887 8.7626 3.5071 2.9432 2.8926 4.9007 6.0780 3.2833 5.5710 3.4625 4.8327 5.0242 8.0734 2.2419 5.3360 6.4424 6.2384 7.1398 7.2695 7.0915 3.1349 4.7472 2.5063 2.0054 3.5201 3.0357 1.7085 2.1021 1.8384 5.1558 1.3779 1.2575 1.2606 1.4388 7.2444 4.4588 1.4461 1.3901 2.9060 1.4123 1.7876 1.4804 2.4072 5.9811 5.4270 1.3439 1.3331 1.3128 4.0016 2.9484 2.3257 2.1175 2.0913 2.5648 2.6093 1.6948 2.3933 1.3888 3.1795 2.4661 1.2551 1.0519 1.1015 1.4024 1.2181 1.1209 1.1404 3.1861 1.6072 3.3574 3.3487 4.0712 1.2827 1.3386 1.5370 1.3371 1.5323 1.7622 4.4181 8.6721 10.3696 3.9938 1.1136 2.3075 2.3537 1.0977 2.3264 2.2863 2.2892 7.7254 6.6173 6.3997 6.5991 6.1381 7.8002 6.0060 12.0553 11.9209 1.0599 1.0803 1.0981 1.0617 1.1038 1.0854 1.0854 1.0900 1.0899 1.0885 1.0888 1.0946 1.0945 1.0985 1.0983 1.0964 1.0976 1.0962 1.0963 0.0004 0.0007 0.0016 0.0043 0.0071 0.0095 0.0132 0.0087 0.0208 0.0280 0.0342 0.0217 0.0801 0.0417 0.1034 0.0989 0.1387 0.1993 0.2225 0.3029 0.2043 0.3891 0.3743 0.5103 0.5444 0.7639 0.3369 0.2868 0.2823 0.4844 0.7020 0.4071 0.7362 0.5141 0.7262 0.7779 1.5127 0.4273 1.0869 1.4194 1.3831 1.6278 1.7214 1.7639 0.8529 1.3254 0.7113 0.5742 1.0685 1.0116 0.5795 0.7242 0.6754 2.0376 0.5589 0.5196 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