Gaussian 09 GINC-KIMIK2075 CBGUSER 000260278 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.67859999999973 0 1 AuxInfo=1/0/N:26,19,18,17,16,23,24,21,22,7,8,9,10,11,14,12,25,20,15,13,1,5,6,2,4,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:51ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s2s11;s6;s3s12;s1s13;s13;s15;s16;s17s18;s3;s20;s20;s21;s22;s4s23s24;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s2;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8028.inp" -scrdir="/scratch/" chk=000260278.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 000260278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 15 12 41 14 20 25 26 7 8 11 9 10 13 9 27 28 10 29 30 31 32 33 34 12 35 36 14 37 15 16 38 39 17 18 40 19 42 19 43 44 21 22 23 45 24 46 25 47 25 48 49 50 51 1.723 1.4408 0.9827 1.4583 1.3826 1.383 1.4462 1.5014 1.5016 1.4953 1.4981 1.5012 1.4419 1.5425 1.111 1.1128 1.5415 1.1128 1.1108 1.1123 1.1117 1.1109 1.1125 1.5421 1.113 1.1127 1.5358 1.1138 1.412 1.408 1.1018 1.1055 1.3955 1.3965 1.0885 1.3978 1.0908 1.398 1.0899 1.0883 1.3939 1.4165 1.4043 1.0856 1.3827 1.0886 1.3942 1.0854 1.4168 1.0891 1.098 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 12 14 25 7 7 8 9 9 10 5 5 5 9 9 27 5 5 5 10 10 29 6 6 6 7 7 31 6 6 6 8 8 33 5 5 5 12 12 35 2 2 2 11 11 14 6 6 15 3 3 3 12 12 38 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 4 4 23 4 4 4 49 49 50 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 41 20 26 8 11 11 10 13 13 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 11 14 37 14 37 37 15 16 16 12 38 39 38 39 39 13 17 17 18 40 40 19 42 42 19 43 43 18 44 44 21 22 22 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 49 50 51 50 51 51 109.6767 117.7929 117.5464 109.6302 111.1249 110.7149 110.1896 114.9394 113.1654 109.3097 108.5131 112.7811 109.1515 109.6154 107.3938 109.1831 112.8461 108.5038 109.5257 109.1775 107.5338 108.316 112.9662 108.6065 109.6549 109.3921 107.8568 108.5783 109.4926 111.9143 109.4844 110.0234 107.322 109.0342 110.1997 114.3954 108.8034 108.7481 105.498 102.926 110.1383 108.0261 112.2964 112.6971 110.421 117.9825 123.9314 117.9805 102.3979 109.1689 109.4434 112.4921 111.8152 111.1276 120.4033 118.0024 121.5899 120.52 120.165 119.3141 119.4762 120.1058 120.4162 120.5905 119.5692 119.8397 119.8404 119.8951 120.2643 125.7681 112.2476 121.9843 118.9955 121.7508 119.2537 119.0037 119.2944 121.702 119.0661 119.274 121.6599 119.0447 121.7606 119.1947 125.9668 112.1275 121.9056 101.7493 110.4317 110.4154 110.9124 110.9227 111.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 20 20 20 14 14 26 26 25 25 25 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 35 35 35 36 36 36 2 2 2 11 11 11 37 37 37 6 6 16 16 6 6 15 15 1 1 13 13 13 13 40 40 15 15 42 42 16 16 43 43 3 3 22 22 3 3 21 21 20 20 45 45 20 20 46 46 21 21 47 47 22 22 48 48 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 14 14 14 20 20 25 25 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 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 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 14 37 12 38 39 21 22 23 24 49 50 51 9 27 28 9 27 28 10 29 30 10 29 30 12 35 36 12 35 36 7 31 32 7 31 32 8 33 34 8 33 34 15 16 15 16 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 2 14 37 2 14 37 2 14 37 3 38 39 3 38 39 3 38 39 1 17 1 17 18 40 18 40 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 4 24 4 24 4 23 4 23 173.2435 53.3248 -67.3493 -179.6403 60.9468 -60.8831 0.1195 -179.8989 -0.5116 179.5566 -179.7577 -61.948 62.4278 -60.6508 -179.5926 61.5552 176.6378 57.696 -61.1562 60.4045 -61.6401 179.2992 -176.6412 61.3142 -57.7464 -80.4431 160.2005 41.5484 157.4735 38.1171 -80.535 -61.2332 60.441 -179.9502 169.4771 -68.8488 50.76 61.2263 -179.2847 -60.4134 -168.5325 -49.0434 69.8278 -152.4928 23.6875 79.7023 -104.1175 60.3786 -63.3095 178.5967 178.9233 55.2353 -62.8585 -63.7079 172.6041 54.5103 -60.0499 -179.5441 62.74 63.9742 -55.52 -173.2359 -178.5245 61.9813 -55.7346 -179.2416 -60.8239 64.6457 -59.0212 59.3964 -175.134 55.4134 173.831 -60.6994 -76.5726 40.4854 166.3557 169.3556 -73.5864 52.2839 42.6519 159.71 -74.4198 -2.605 176.6154 -179.0166 0.2039 -175.9122 4.4522 0.2681 -179.3675 178.8271 -0.6818 -0.4114 -179.9203 -0.5334 179.7581 179.1053 -0.6033 0.1455 -179.7136 179.6529 -0.2062 0.3225 -179.8189 -179.9697 -0.1112 -179.9253 0.1393 0.0948 -179.8407 179.9291 -0.1362 -0.0885 179.8462 -0.031 179.9701 179.9061 -0.0928 0.0182 -179.9806 -179.9149 0.0864 -179.9633 -0.0377 0.0356 179.9612 179.979 0.0441 -0.0222 -179.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111305 LenC2= 16779 LenP2D= 50407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.20D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00319 0.00471 0.00545 0.00624 0.00728 0.00845 0.00946 0.01076 0.01091 0.01318 0.01773 0.01913 0.01916 0.01926 0.01956 0.01994 0.02002 0.02025 0.02060 0.02070 0.02089 0.02099 0.02100 0.02111 0.02116 0.02128 0.02131 0.02138 0.02143 0.02188 0.02512 0.03017 0.04077 0.04292 0.04458 0.04579 0.04855 0.05080 0.05314 0.05484 0.05584 0.05815 0.06039 0.06057 0.06152 0.07331 0.07638 0.08554 0.08726 0.08845 0.08908 0.08990 0.09219 0.09707 0.09948 0.10590 0.10768 0.12573 0.12862 0.13264 0.14696 0.15345 0.15549 0.15949 0.15995 0.16000 0.16000 0.16001 0.16001 0.16004 0.16021 0.16065 0.16274 0.16325 0.16991 0.17659 0.18481 0.19925 0.20369 0.21320 0.21923 0.22000 0.22118 0.22557 0.22977 0.23627 0.23971 0.24818 0.25007 0.25174 0.25867 0.27140 0.27204 0.28154 0.28512 0.28766 0.29073 0.30746 0.31089 0.31876 0.32091 0.32234 0.32257 0.32304 0.32308 0.32325 0.32350 0.32369 0.32442 0.32503 0.32528 0.32971 0.33131 0.33519 0.33890 0.34236 0.34399 0.34426 0.34711 0.34836 0.34918 0.34966 0.34996 0.35017 0.35155 0.35342 0.35724 0.37550 0.38441 0.39302 0.40305 0.40568 0.41114 0.41446 0.43520 0.43816 0.45243 0.45455 0.45827 0.45899 0.46678 0.48077 0.48340 0.48603 0.50820 0.51104 RFO step: Lambda=-1.13828985D-08. 1 2 0.00092408 0.00000016 0.00000018 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.47062 2.77718 1.87591 2.78893 2.66489 2.65955 2.76378 2.80733 2.81064 2.80420 2.79096 2.80848 2.67482 2.91008 2.08795 2.11446 2.90186 2.11222 2.08950 2.10876 2.08640 2.07838 2.10631 2.90742 2.09040 2.10856 2.89249 2.09986 2.69965 2.70180 2.09701 2.09112 2.65539 2.66345 2.06836 2.67230 2.06786 2.66900 2.07036 2.06806 2.66847 2.68071 2.67840 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2.02039 1.83459 1.91396 1.93645 1.92453 1.93156 1.92117 2.10426 2.03374 2.14348 2.12973 2.07258 2.08064 2.09190 2.08324 2.10758 2.10240 2.08403 2.09661 2.07784 2.09273 2.11254 2.17329 2.01669 2.09321 2.09377 2.11302 2.07639 2.09669 2.07594 2.11055 2.09404 2.07393 2.11521 2.09779 2.11439 2.07100 2.18118 2.01114 2.09086 1.83680 1.94441 1.94474 1.91333 1.91313 1.91011 2.98064 0.85979 -1.21760 3.08909 1.02045 -1.10554 0.01665 -3.12685 -0.00686 3.13528 -3.13719 -1.06492 1.07379 -1.01670 -3.11047 1.09565 3.06322 0.96945 -1.10762 1.01325 -1.09887 3.10090 -3.06363 1.10743 -0.97598 -1.37801 2.81680 0.75344 2.72521 0.63683 -1.42653 -0.99177 1.11466 -3.07348 2.74585 -1.43091 0.66414 1.00164 3.11452 -1.09051 -2.74147 -0.62859 1.44957 -2.74153 0.35459 1.04569 -2.14138 1.00041 -1.13752 3.08498 3.10033 0.96240 -1.09828 -1.13660 3.00865 0.94797 -1.00290 -3.11791 1.09614 1.14171 -0.97331 -3.04244 -3.08370 1.08447 -0.98466 3.06702 -1.11407 0.99622 -1.12062 0.98147 3.09176 0.88772 2.98981 -1.18308 -1.06708 0.99444 3.12430 -3.11907 -1.05755 1.07231 1.02638 3.08790 -1.06542 0.05603 3.13279 -3.04253 0.03423 -3.10992 0.05515 -0.01083 -3.12895 3.05040 -0.05868 -0.02881 -3.13788 -0.01773 -3.14045 3.10028 -0.02243 -0.00145 -3.12930 3.10717 -0.02069 0.02404 -3.13146 -3.13657 -0.00888 -3.14075 0.00329 0.00283 -3.13631 3.14092 -0.00238 -0.00249 3.13740 -0.00088 3.14054 3.13832 -0.00345 0.00019 -3.14128 -3.13966 0.00205 3.14075 -0.00142 -0.00067 3.14035 -3.14035 0.00176 0.00113 -3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003468 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072901e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 15 12 41 14 20 25 26 7 8 11 9 10 13 9 27 28 10 29 30 31 32 33 34 12 35 36 14 37 15 16 38 39 17 18 40 19 42 19 43 44 21 22 23 45 24 46 25 47 25 48 49 50 51 1.8366 1.4696 0.9927 1.4758 1.4102 1.4074 1.4625 1.4856 1.4873 1.4839 1.4769 1.4862 1.4155 1.5399 1.1049 1.1189 1.5356 1.1177 1.1057 1.1159 1.1041 1.0998 1.1146 1.5385 1.1062 1.1158 1.5306 1.1112 1.4286 1.4297 1.1097 1.1066 1.4052 1.4094 1.0945 1.4141 1.0943 1.4124 1.0956 1.0944 1.4121 1.4186 1.4173 1.0938 1.4028 1.0943 1.4136 1.0942 1.4198 1.094 1.1 1.1081 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 12 14 25 7 7 8 9 9 10 5 5 5 9 9 27 5 5 5 10 10 29 6 6 6 7 7 31 6 6 6 8 8 33 5 5 5 12 12 35 2 2 2 11 11 14 6 6 15 3 3 3 12 12 38 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 4 4 23 4 4 4 49 49 50 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 41 20 26 8 11 11 10 13 13 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 11 14 37 14 37 37 15 16 16 12 38 39 38 39 39 13 17 17 18 40 40 19 42 42 19 43 43 18 44 44 21 22 22 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 49 50 51 50 51 51 107.0375 117.8945 117.1966 109.9328 112.7056 112.4022 111.4993 118.9486 119.7713 110.9858 109.3392 111.089 108.7481 108.6741 107.924 110.2451 111.8185 108.5735 108.6741 109.2227 108.2552 109.6929 111.7535 109.1778 108.748 108.9134 108.5044 110.2662 109.905 109.5719 109.7056 108.9144 108.4444 112.5564 108.7356 112.6853 108.0279 107.7663 106.8178 105.6289 110.5061 109.6173 112.1551 110.8329 108.0902 122.6643 121.5279 115.7605 105.1159 109.6619 110.9494 110.2705 110.6662 110.0756 120.5668 116.5246 122.811 122.0253 118.7499 119.2114 119.8584 119.3585 120.7564 120.458 119.4052 120.1279 119.0505 119.9055 121.0393 124.5205 115.5487 119.9308 119.9649 121.0664 118.9685 120.1324 118.9405 120.927 119.98 118.8285 121.1916 120.1949 121.1475 118.6576 124.9721 115.231 119.7968 105.2438 111.4057 111.4247 109.6248 109.614 109.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 20 20 20 14 14 26 26 25 25 25 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 35 35 35 36 36 36 2 2 2 11 11 11 37 37 37 6 6 16 16 6 6 15 15 1 1 13 13 13 13 40 40 15 15 42 42 16 16 43 43 3 3 22 22 3 3 21 21 20 20 45 45 20 20 46 46 21 21 47 47 22 22 48 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 12 14 14 14 20 20 25 25 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 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 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 14 37 12 38 39 21 22 23 24 49 50 51 9 27 28 9 27 28 10 29 30 10 29 30 12 35 36 12 35 36 7 31 32 7 31 32 8 33 34 8 33 34 15 16 15 16 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 2 14 37 2 14 37 2 14 37 3 38 39 3 38 39 3 38 39 1 17 1 17 18 40 18 40 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 4 24 4 24 4 23 4 170.7697 49.2553 -69.7738 176.9948 58.4657 -63.3445 0.9726 -179.1387 -0.3912 179.6405 -179.7498 -61.0169 61.5202 -58.2613 -178.2248 62.7679 175.4975 55.5339 -63.4734 58.0632 -62.9515 177.6759 -175.5242 63.4611 -55.9115 -78.9533 161.3936 43.17 156.1426 36.4895 -81.7341 -56.8172 63.8709 -176.0911 157.3144 -81.9975 38.0405 57.3849 178.4476 -62.4837 -157.0623 -35.9995 83.0691 -157.071 20.3228 59.9018 -122.7043 57.3182 -65.1732 176.7544 177.6332 55.1418 -62.9306 -65.1231 172.3854 54.3131 -57.4627 -178.6444 62.8024 65.4123 -55.7694 -174.3226 -176.6813 62.137 -56.4162 175.7516 -63.8067 57.1013 -64.1856 56.2561 177.1641 50.8883 171.33 -67.762 -61.1569 56.9619 178.9941 -178.7278 -60.6091 61.4231 58.7943 176.913 -61.0548 3.2081 179.4906 -174.3255 1.957 -178.1822 3.1632 -0.6182 -179.2728 174.7747 -3.3611 -1.648 -179.7838 -1.0151 -179.9323 177.6335 -1.2838 -0.0815 -179.2955 178.0278 -1.1862 1.374 -179.4212 -179.7165 -0.5118 -179.9545 0.1859 0.1615 -179.6981 179.9642 -0.1345 -0.1417 179.7596 -0.0504 179.9403 179.8121 -0.1971 0.0102 -179.9828 -179.889 0.118 179.9524 -0.0806 -0.0381 179.9288 -179.9291 0.1009 0.0641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.67859999999973 AuxInfo=1/0/N:26,19,18,17,16,23,24,21,22,7,8,9,10,11,14,12,25,20,15,13,1,5,6,2,4,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:51ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s2s11;s6;s3s12;s1s13;s13;s15;s16;s17s18;s3;s20;s20;s21;s22;s4s23s24;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s2;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3083975 0.0618719 0.0546154 -13.99735 -9.95385 -9.95369 -9.95363 -9.95075 -9.94553 -9.94508 -9.94471 -9.92796 -9.92557 -9.92307 -9.92104 -9.91950 -9.91175 -9.90856 -9.90772 -9.90685 -9.90412 -9.90380 -9.89951 -9.89885 -9.18400 -7.00927 -6.99615 -6.99509 -0.97758 -0.97405 -0.93332 -0.87131 -0.83715 -0.81111 -0.77904 -0.76683 -0.71023 -0.69473 -0.69130 -0.68951 -0.67522 -0.66543 -0.64255 -0.61849 -0.59929 -0.58627 -0.55994 -0.55412 -0.53870 -0.52877 -0.52553 -0.50202 -0.49189 -0.48195 -0.46893 -0.45896 -0.44486 -0.43883 -0.43361 -0.41954 -0.41846 -0.41640 -0.41408 -0.40597 -0.40278 -0.39988 -0.39614 -0.38858 -0.38759 -0.38369 -0.37349 -0.36855 -0.35885 -0.35449 -0.34653 -0.34472 -0.33468 -0.33164 -0.32626 -0.32268 -0.31551 -0.31348 -0.30227 -0.30080 -0.29645 -0.29190 -0.28899 -0.27732 -0.27117 -0.26382 -0.24516 -0.23992 -0.22894 -0.21858 -0.21766 -0.17802 -0.17664 -0.17011 -0.04112 -0.03700 -0.03567 -0.00994 0.02474 0.04146 0.05394 0.06747 0.07892 0.08148 0.08671 0.08999 0.09256 0.09623 0.10421 0.10550 0.11384 0.11732 0.11947 0.12585 0.12896 0.13180 0.13390 0.13880 0.14463 0.14675 0.15078 0.15415 0.15945 0.16287 0.16518 0.16811 0.17045 0.17710 0.17834 0.18465 0.18855 0.19201 0.19811 0.19984 0.20209 0.20525 0.20654 0.21392 0.22318 0.22717 0.23072 0.23131 0.23785 0.24768 0.25829 0.26282 0.27088 0.27242 0.27553 0.28083 0.28924 0.29277 0.30217 0.30453 0.30684 0.31333 0.31794 0.32212 0.32795 0.32819 0.33681 0.33921 0.34614 0.35038 0.35486 0.36088 0.36496 0.36756 0.36813 0.36992 0.37797 0.38342 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0.00008 0.00001 -0.00021 -0.00007 -0.00059 -0.00050 -0.01909 -0.17078 -0.04246 -0.01390 -0.00905 -0.00299 -0.02236 0.00403 -0.00469 -0.00174 -0.00537 0.00323 0.00080 0.00049 0.00048 0.02080 0.00165 0.01347 -0.00050 0.00012 -0.00668 0.03995 -0.03043 -0.00001 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.2970 2.9990 -1.4253 3.3337 -165.0006 -160.4284 -152.5510 -0.8707 -9.0570 -4.6762 -5.6739 -1.1017 6.7756 -0.8707 -9.0570 -4.6762 114.6643 111.7239 54.2844 49.4594 112.6760 -32.0786 84.8951 8.4151 6.0690 -55.0028 -19782.6242 -3815.9723 -932.3356 -739.3916 -266.9669 -375.4837 24.1597 -52.1054 41.4104 -3559.4948 -3384.0139 -742.2057 -253.3520 -194.6815 -87.3371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67859999999973 AuxInfo=1/0/N:26,19,18,17,16,23,24,21,22,7,8,9,10,11,14,12,25,20,15,13,1,5,6,2,4,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:51ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s2s11;s6;s3s12;s1s13;s13;s15;s16;s17s18;s3;s20;s20;s21;s22;s4s23s24;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s2;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3359411 0.0553800 0.0511253 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= 284 284 284 285 285 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 22155 NPrTT= 111305 LenC2= 16382 LenP2D= 49236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1570.35332996324 -1570.46248922378 -0.109159260537 -1570.71089733771 -0.248408113937 -1570.71857636242 -0.007679024709 -1570.74808048498 -0.029504122555 -1570.74963441388 -0.001553928907 -1570.74969164863 -0.000057234743 -1570.74970645598 -0.000014807352 -1570.74946164031 0.000244815666 -1570.74946805686 -0.000006416544 -1570.74946535086 0.000002705994 -1570.74946887952 -0.000003528653 -1570.74946895867 -0.000000079155 -1570.74946896078 -0.000000002104 -1570.74946896096 -0.000000000181 -1570.74946896102 -0.000000000060 -1570.74946896 16 1.564812065553e+03 -8.363623958564e+03 2.887568997141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16855908e-01 1.17989010e+00 -5.60738583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008964757 -0.042193964 -0.017871531 0.008888668 -0.020095292 -0.002051403 -0.003677445 -0.008961160 0.003685642 0.008593853 0.005569677 0.002825346 -0.010839099 -0.015654144 -0.001461679 0.010641798 0.016801134 0.000555353 0.007542659 0.009467639 -0.001742066 0.004818607 0.009189846 -0.002424401 -0.006570484 -0.007961405 0.002409870 -0.005438460 -0.011599681 -0.002496295 0.002077434 0.011284911 0.000926021 -0.007872088 -0.002798245 -0.011891249 0.006261451 -0.015440380 0.002139835 -0.008665883 0.002596354 0.013095407 0.002827495 0.028924310 0.009292359 0.005933517 -0.000342844 0.002604132 -0.007039959 0.000300769 -0.003428952 0.001152270 0.010770259 0.004589717 -0.007058286 0.007891655 0.000920949 0.005552938 -0.004247318 0.012942957 -0.004327940 -0.001420331 -0.003796846 -0.001625206 -0.000694967 -0.001247864 0.000207462 0.003400997 -0.004728130 0.000992324 0.001268879 -0.000475749 0.008208850 -0.000868924 0.012245429 0.010280129 0.002791477 0.009546948 -0.002547739 0.000527904 -0.002430192 -0.001963515 -0.001653031 -0.002375964 -0.001392795 -0.000556969 0.002408689 0.000076983 0.000697806 0.002871366 0.002000011 -0.000262359 -0.002056082 0.000729288 -0.000439076 -0.004054550 0.002168372 -0.000265013 0.004566767 0.001483640 0.000929041 0.002842795 0.000490589 0.004798845 0.003330108 -0.002044671 0.001183674 0.002356790 -0.002549056 0.006913481 -0.005168572 -0.002334630 -0.004136712 -0.004560954 -0.003102049 -0.001648218 -0.001676053 0.003753640 -0.000328100 0.001622848 0.006284202 0.001484726 0.003324599 -0.002026104 -0.001546465 -0.000936818 0.000658860 0.003639700 0.001471309 -0.003651265 0.002723698 0.000234923 -0.004033189 -0.001521857 -0.003174387 -0.001078857 -0.002421039 0.002304100 0.000250364 0.003390585 -0.004770506 0.002578664 0.001659698 0.000916291 0.000324417 0.004806281 -0.006970113 0.000275229 -0.001755615 -0.009534019 -0.006250240 0.005799764 -0.004706176 0.042193964 0.007150726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1570.76843197867 -1570.76845670634 -0.000024727668 -1570.76845669317 0.000000013168 -1570.76845679122 -0.000000098046 -1570.76845680945 -0.000000018236 -1570.76845681275 -0.000000003296 -1570.76845681292 -0.000000000169 -1570.76845681285 0.000000000069 -1570.76845681 8 1.563972223587e+03 -8.290366805936e+03 2.851234027526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700885 -18.793365 -18.789985 -18.755129 -14.016389 -13.999526 -9.962103 -9.961804 -9.960971 -9.957269 -9.954668 -9.951707 -9.950693 -9.934223 -9.928890 -9.927120 -9.924454 -9.924444 -9.917017 -9.912366 -9.911173 -9.911058 -9.910773 -9.909430 -9.907256 -9.906321 -9.179904 -7.005518 -6.992117 -6.991614 -0.968888 -0.965140 -0.923791 -0.878804 -0.841487 -0.795808 -0.776316 -0.755924 -0.714384 -0.702073 -0.692998 -0.686042 -0.675759 -0.667281 -0.643678 -0.623230 -0.601504 -0.594794 -0.561887 -0.553879 -0.541576 -0.531726 -0.525567 -0.505417 -0.490648 -0.484594 -0.467004 -0.460338 -0.445116 -0.440194 -0.433760 -0.423125 -0.421796 -0.416366 -0.411626 -0.407828 -0.405009 -0.400116 -0.394352 -0.390460 -0.386944 -0.381712 -0.376663 -0.371891 -0.361001 -0.357277 -0.347367 -0.342281 -0.335883 -0.333591 -0.329190 -0.323421 -0.317861 -0.314559 -0.311097 -0.303764 -0.301718 -0.291620 -0.285427 -0.279249 -0.278080 -0.263875 -0.248247 -0.246735 -0.229333 -0.222007 -0.218380 -0.178859 -0.176138 -0.172680 -0.044893 -0.041403 -0.038472 -0.017185 -0.015625 0.029932 0.044842 0.072678 0.073133 0.079623 0.086419 0.088111 0.089107 0.093496 0.099752 0.103558 0.105838 0.112107 0.114259 0.122369 0.126376 0.128599 0.132480 0.137429 0.142127 0.143364 0.147317 0.149607 0.151437 0.159199 0.161338 0.165949 0.167672 0.170240 0.174757 0.178539 0.179827 0.183719 0.192482 0.194231 0.196600 0.198645 0.203462 0.210513 0.222941 0.224941 0.226503 0.230954 0.236329 0.243832 0.252657 0.255307 0.265700 0.268652 0.274594 0.278434 0.280441 0.289006 0.295918 0.299643 0.301453 0.310529 0.313851 0.316758 0.326501 0.328924 0.332933 0.336363 0.345986 0.350395 0.353153 0.359563 0.360903 0.364891 0.368310 0.369561 0.372035 0.380715 0.384801 0.386749 0.394918 0.395724 0.399576 0.403436 0.406426 0.408893 0.416707 0.420425 0.422417 0.424174 0.429541 0.431271 0.434562 0.444199 0.456267 0.458028 0.465992 0.474519 0.478296 0.491511 0.498568 0.504826 0.507749 0.515060 0.529626 0.538060 0.545560 0.578824 0.587345 0.594281 0.612663 0.612882 0.618251 0.623937 0.634444 0.641432 0.651309 0.658525 0.668348 0.684517 0.692157 0.716863 0.730224 0.738533 0.755520 0.774564 0.779079 0.785719 0.796820 0.819253 0.824810 0.834871 0.856679 0.862830 0.866864 0.877062 0.890539 0.895349 0.907722 0.912115 0.923889 0.931260 0.936102 0.949532 0.960229 0.965722 0.977194 0.989943 0.997415 1.003361 1.015328 1.018832 1.024359 1.038279 1.041663 1.049122 1.057222 1.072034 1.077780 1.103431 1.107793 1.119480 1.123230 1.140608 1.147895 1.161552 1.167749 1.171066 1.181926 1.186070 1.203090 1.221670 1.236922 1.275069 1.289105 1.297642 1.309372 1.324331 1.337976 1.398059 1.463344 1.481684 1.523263 1.559492 1.585184 1.710824 1.750689 1.837098 5.892774 5.915471 5.950323 8.836365 22.269497 22.283714 22.479392 22.512172 22.523267 22.527869 22.536904 22.569092 22.571135 22.573099 22.595868 22.622773 22.628657 22.648546 22.652858 22.667497 22.673952 22.707894 22.769526 22.775564 31.535266 31.573160 41.517541 41.546706 41.579666 217.740133 137.016878 29.116342 29.116603 29.118494 22.047240 22.049396 15.955869 15.956930 15.957215 15.956396 15.958689 15.957523 15.958382 15.957443 15.957252 15.957111 15.957141 15.957392 15.954937 15.955662 15.954742 15.955337 15.954198 15.956098 15.954652 15.955002 21.398129 20.479367 20.497141 20.497485 2.491375 2.537399 2.540209 1.715368 1.799106 2.031538 1.587997 2.186355 1.643170 1.482372 1.677861 1.606160 1.729569 1.939260 1.688441 1.745211 1.668657 1.435340 1.508593 1.510437 1.631210 1.626555 1.545108 1.353853 1.278078 1.232502 1.570402 1.570987 1.321608 1.355080 1.360885 1.232943 1.199830 1.209344 1.155785 1.439475 1.282444 1.400933 1.293435 1.490121 1.242511 1.558679 1.348739 1.302015 1.496536 1.225689 1.380422 1.109718 1.378748 1.469764 1.480354 1.423875 1.317075 1.358488 1.588753 1.482523 1.553981 2.127152 1.779721 2.041539 2.050936 2.324415 1.320080 1.893282 1.200194 1.557778 2.211772 1.770030 1.786009 1.665297 1.502203 1.382774 1.575115 1.764061 2.587360 1.939907 1.868777 1.657781 1.556379 1.372261 1.593870 1.322430 1.332279 1.361946 1.329140 1.411468 1.681812 1.409978 1.438185 1.424001 1.263653 1.331843 1.444012 1.397651 1.299031 1.252592 1.382229 1.596477 1.334117 1.560952 1.505266 1.527651 1.196106 1.436297 1.531888 1.479047 1.671082 1.822911 1.385961 1.569703 1.474254 1.141851 1.491771 1.147473 1.470184 1.743195 1.412567 1.128741 1.548434 1.499580 1.670575 1.511659 1.735910 1.520600 1.522854 1.659085 1.689428 1.767855 1.508935 1.711760 1.714687 1.792597 1.517328 1.524961 1.648628 1.590850 1.758156 1.405229 1.711076 1.866567 1.862589 1.951944 1.824488 1.731613 1.543834 1.647457 1.866491 1.760337 1.954609 1.705126 1.985064 1.790897 1.761631 2.055161 1.683556 1.813363 1.654061 1.903003 1.893308 2.160627 2.160021 2.264186 2.191315 1.807383 1.926276 2.040213 2.028088 2.291319 2.146738 2.133874 1.972542 1.900234 2.111001 2.125455 2.066148 2.413423 2.152334 2.181577 2.447219 2.093935 3.115328 2.617011 2.361432 2.188015 1.976923 2.415296 2.092358 2.397046 2.189179 3.020995 2.433766 2.634014 2.708878 2.579371 2.561316 2.541455 2.701069 2.647858 2.731411 2.633502 2.811364 2.802609 2.811406 2.632047 2.682916 2.812975 2.880792 2.835550 2.948552 2.791135 2.917328 2.829607 2.876753 2.829032 2.792079 2.977853 2.999867 2.808212 2.910944 2.892427 2.931980 2.809684 2.952877 2.667007 3.058552 2.649715 2.890512 2.752006 2.851478 2.751476 2.802339 2.702753 2.806187 2.687000 2.783575 2.864073 2.948249 2.799609 2.612408 2.647875 2.895725 2.786141 2.984206 2.993215 2.832608 2.758402 2.829623 2.789901 2.818729 3.042310 2.946035 3.015617 2.987373 4.196152 4.083297 4.828002 5.337831 5.438668 16.517218 16.580805 16.512506 34.870872 57.408758 57.408854 57.408953 57.391760 57.406353 57.405251 57.407399 57.406047 57.408061 57.410063 57.398947 57.392392 57.381942 57.392981 57.382575 57.394133 57.392794 57.397280 57.381805 57.382876 80.072788 80.070005 105.848950 105.843468 105.839375 561.951608 1.563972223587D+03 PT6633.600S 2018-02-19T21:51:35.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97436 1.00967 1.08811 0.91855 1.80286 1.78713 1.79905 0.22689 0.22808 0.22764 0.92968 0.73027 0.87623 0.92581 0.61259 0.89046 1.13230 0.85951 0.94127 0.91033 1.02980 1.10258 1.32739 0.24578 0.38307 0.51335 1.13227 0.85940 0.93899 0.90393 1.09645 1.17237 1.18615 0.26476 0.35162 0.37557 1.13229 0.85938 0.94341 0.89293 1.18055 1.12902 1.13980 0.37734 0.29828 0.31121 1.15952 0.83075 0.83740 0.78532 0.98754 1.08587 0.90210 0.18686 0.28988 0.04989 1.15939 0.83077 0.82617 0.81438 0.97401 1.12651 0.91214 0.13307 0.32666 0.07167 1.17434 0.81411 0.73001 0.65070 0.90614 0.90063 0.82024 0.13261 0.13628 0.10356 1.17435 0.81416 0.73294 0.62772 0.86143 0.90281 0.86029 0.12503 0.13332 0.13700 1.17434 0.81415 0.73118 0.65248 0.85921 0.90642 0.86209 0.12496 0.14498 0.14146 1.17434 0.81410 0.73036 0.65362 0.90992 0.90552 0.80842 0.15106 0.14788 0.10904 1.17434 0.81411 0.73277 0.63999 0.84659 0.84185 0.94066 0.08539 0.12182 0.18164 1.17444 0.81396 0.74502 0.56502 0.84484 0.76551 0.93731 0.06683 0.02700 0.18802 1.17436 0.81394 0.76275 0.29180 0.86735 0.87590 0.83866 -0.17661 -0.10363 0.12318 1.17439 0.81408 0.74895 0.62393 0.80510 0.94379 0.85061 0.09090 0.19304 0.09389 1.17435 0.81383 0.74661 0.67100 0.94367 0.80972 0.85008 0.09128 0.02607 0.22721 1.17432 0.81406 0.75157 0.52024 0.93435 0.88833 0.81868 0.14126 0.03838 0.24175 1.17436 0.81405 0.75347 0.50540 0.92321 0.89855 0.80750 0.13122 0.01296 0.20464 1.17437 0.81410 0.75341 0.52527 0.90715 0.91996 0.79773 -0.01786 0.16085 0.21626 1.17437 0.81415 0.75425 0.52073 0.92400 0.90596 0.79693 0.08404 0.07225 0.19053 1.17438 0.81404 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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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97464 1.01019 1.08668 0.92929 1.80315 1.78891 1.79548 0.22727 0.22864 0.22822 0.92813 0.74436 0.82700 0.96519 0.71315 0.84717 1.13235 0.85947 0.94407 0.92383 1.03325 1.08483 1.31889 0.26088 0.38949 0.50959 1.13230 0.85940 0.93900 0.91198 1.03325 1.19800 1.20400 0.22895 0.39801 0.40109 1.13233 0.85936 0.94510 0.90218 1.15339 1.13604 1.13936 0.36995 0.31459 0.31649 1.15941 0.83088 0.82952 0.76118 0.98891 1.11570 0.90299 0.17280 0.30787 0.03606 1.15917 0.83105 0.81185 0.75286 0.95894 1.18520 0.92644 0.09285 0.38786 0.06112 1.17432 0.81412 0.73019 0.64449 0.89644 0.90237 0.83561 0.12264 0.13920 0.10529 1.17433 0.81416 0.73344 0.61863 0.87457 0.90632 0.85158 0.13380 0.13234 0.12277 1.17430 0.81417 0.73072 0.65180 0.87740 0.91043 0.85228 0.12257 0.15873 0.12762 1.17431 0.81413 0.73111 0.64949 0.90545 0.90887 0.82278 0.13591 0.14864 0.11361 1.17432 0.81414 0.73340 0.63142 0.84707 0.84936 0.94070 0.08441 0.12354 0.17299 1.17444 0.81397 0.74177 0.56439 0.84842 0.75812 0.93926 0.06118 0.02994 0.18962 1.17438 0.81403 0.76376 0.29649 0.85014 0.85526 0.86836 -0.12511 -0.03500 0.00305 1.17441 0.81411 0.74755 0.61602 0.76359 0.95429 0.87263 0.06412 0.18142 0.11779 1.17448 0.81387 0.74217 0.70402 0.93063 0.78067 0.82206 0.09293 0.07492 0.16295 1.17435 0.81409 0.75013 0.53672 0.92309 0.84269 0.85970 0.09954 0.11916 0.22233 1.17439 0.81408 0.75492 0.51733 0.90352 0.86029 0.84984 0.09697 0.07909 0.17054 1.17441 0.81412 0.75383 0.53403 0.89330 0.86938 0.84374 0.00221 0.18207 0.17393 1.17439 0.81420 0.75274 0.52913 0.91687 0.86209 0.83361 0.12986 0.11991 0.11427 1.17443 0.81407 0.77336 0.29316 0.82945 0.80717 0.90280 -0.05876 0.09618 0.00280 1.17431 0.81412 0.74503 0.54316 0.91084 0.84987 0.87526 0.15109 0.14157 0.13875 1.17435 0.81412 0.74965 0.54593 0.87794 0.86015 0.88811 0.07274 0.18851 0.19317 1.17432 0.81410 0.74405 0.54077 0.87874 0.86523 0.89037 0.06108 0.19891 0.18309 1.17436 0.81413 0.75131 0.53757 0.91300 0.84037 0.87014 0.15806 0.13201 0.13505 1.17445 0.81406 0.77386 0.31553 0.81559 0.81209 0.90690 0.03107 0.06130 -0.01929 1.17435 0.81432 0.74797 0.68596 0.97555 0.86500 0.79467 0.22448 0.14845 0.10621 0.51669 0.27583 0.50909 0.29202 0.50925 0.28672 0.51568 0.27490 0.51092 0.28863 0.51399 0.25667 0.51226 0.25448 0.51131 0.27877 0.51360 0.27299 0.51027 0.26613 0.51671 0.27262 0.51172 0.27757 0.50986 0.25396 0.51732 0.23477 0.48093 0.15948 0.51194 0.23624 0.51572 0.25751 0.51502 0.25136 0.51626 0.23669 0.51227 0.23856 0.51546 0.24594 0.51149 0.23616 0.51313 0.24230 0.51175 0.26932 0.51182 0.26981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.065298 -0.456647 -0.305990 -0.268796 -0.105320 -0.167348 -0.364668 -0.361945 -0.420014 -0.404299 -0.371328 -0.121103 0.534667 -0.305936 -0.298712 -0.341799 -0.220971 -0.241010 -0.247066 0.365341 -0.343996 -0.364664 -0.350657 -0.326001 0.314436 -0.536987 0.207475 0.198891 0.204030 0.209420 0.200453 0.229335 0.233263 0.209919 0.213408 0.223605 0.210670 0.210714 0.236184 0.247912 0.359593 0.251820 0.226772 0.233617 0.247049 0.249172 0.238597 0.252354 0.244572 0.218921 0.218366 0.00000 4.26280415e-02 1.33351102e+00 -3.47663054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1083 3.3894 -0.8837 3.5044 -167.8981 -164.2635 -152.1953 0.4927 -13.0624 -4.8542 -6.4459 -2.8112 9.2570 0.4927 -13.0624 -4.8542 83.0919 110.6866 77.9994 54.5789 128.3201 -9.8436 81.5082 20.2711 12.5508 -65.6818 -22167.3480 -3250.0876 -1190.1037 -770.0438 -393.8350 -277.8164 62.9582 -143.3544 67.9795 -3890.2095 -3744.6339 -658.0842 -293.2169 -253.7546 -94.4462 0 -1570.7684568 5.944E-9 8.636E-6 -4.7923384,-2.0900363,6.8823748,0.3663352,-9.7115881,-3.6090102 C01 [X(C20H25Cl1N2O3)] 0.042628 1.333511 -0.3476631 @ 0.000001208 0.000015310 0.000001361 0.000009292 -0.000005084 0.000002405 -0.000001601 -0.000022518 -0.000000804 0.000012378 0.000009014 0.000006315 -0.000002215 -0.000004159 -0.000002480 0.000001233 -0.000004560 0.000010347 0.000000276 -0.000000947 -0.000005341 0.000006748 0.000000075 0.000010163 -0.000016370 0.000001398 -0.000031109 -0.000004439 0.000017245 -0.000001993 -0.000010796 0.000010278 -0.000012955 -0.000002615 0.000013270 -0.000010413 0.000022543 -0.000007652 -0.000010862 -0.000004276 -0.000005721 0.000006065 -0.000008829 0.000004440 -0.000004391 -0.000006507 0.000007958 0.000003968 -0.000002340 -0.000009303 -0.000015026 -0.000000927 -0.000003634 -0.000008506 0.000009859 0.000009623 0.000006253 0.000020603 0.000014405 0.000005646 0.000002459 0.000000519 -0.000002492 -0.000026890 -0.000020107 0.000006885 -0.000004559 -0.000001540 0.000004398 0.000016037 0.000014135 -0.000005580 -0.000012907 -0.000020868 0.000021138 -0.000001694 -0.000001864 0.000007210 -0.000005495 -0.000002519 -0.000001227 -0.000003095 -0.000000468 -0.000003353 -0.000002144 0.000001129 -0.000011205 -0.000000909 0.000004559 -0.000010012 0.000000888 0.000000893 0.000005297 -0.000001217 -0.000001152 0.000004995 0.000005288 0.000003071 -0.000009031 -0.000002151 0.000005275 -0.000001838 0.000001617 -0.000001366 -0.000006766 0.000000026 -0.000006304 -0.000008251 0.000006697 -0.000006559 -0.000008849 -0.000005570 0.000000829 0.000007973 -0.000002277 0.000010071 -0.000003140 -0.000000292 -0.000001641 0.000000273 -0.000003020 -0.000009205 -0.000003241 0.000001793 0.000010779 -0.000003674 -0.000002826 -0.000002326 0.000001474 0.000001115 0.000003458 -0.000003602 0.000002801 0.000001070 0.000004885 0.000002544 -0.000003103 0.000002663 0.000001340 -0.000001561 0.000009896 -0.000004415 -0.000010218 0.000009955 0.000002893 -0.000004516 0.000018430 0.000004038 0.000002457 0.000014300 0.000006700 -0.000002364 0.000013848 351.67859999999973 AuxInfo=1/0/N:26,19,18,17,16,23,24,21,22,7,8,9,10,11,14,12,25,20,15,13,1,5,6,2,4,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:51ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s2s11;s6;s3s12;s1s13;s13;s15;s16;s17s18;s3;s20;s20;s21;s22;s4s23s24;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s2;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000260278 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H25ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.67859999999973 0 1 AuxInfo=1/0/N:26,19,18,17,16,23,24,21,22,7,8,9,10,11,14,12,25,20,15,13,1,5,6,2,4,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:51ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s2s11;s6;s3s12;s1s13;s13;s15;s16;s17s18;s3;s20;s20;s21;s22;s4s23s24;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s2;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8814.inp" -scrdir="/scratch/" chk=000260278-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 000260278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000080 0.079788 0.024199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.921682e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2304.3920324892 318 736 318 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H25ClN2O3 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 0 351.67859999999973 AuxInfo=1/0/N:26,19,18,17,16,23,24,21,22,7,8,9,10,11,14,12,25,20,15,13,1,5,6,2,4,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:51ClOOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s2s11;s6;s3s12;s1s13;s13;s15;s16;s17s18;s3;s20;s20;s21;s22;s4s23s24;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s2;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3359411 0.0553800 0.0511253 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= 22155 NPrTT= 111305 LenC2= 16382 LenP2D= 49236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1570.39122937979 -1570.48274629183 -0.091516912041 -1570.72120161191 -0.238455320082 -1570.73406503521 -0.012863423302 -1570.76654225988 -0.032477224663 -1570.76850421718 -0.001961957303 -1570.76857963109 -0.000075413910 -1570.76860254591 -0.000022914815 -1570.76850530353 0.000097242373 -1570.76851093880 -0.000005635271 -1570.76850836336 0.000002575448 -1570.76851218016 -0.000003816804 -1570.76851223219 -0.000000052029 -1570.76851223317 -0.000000000984 -1570.76851223330 -0.000000000130 -1570.76851223334 -0.000000000032 -1570.76851223 16 1.563971753142e+03 -8.290366308274e+03 2.851234010410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652352 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= 610000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.93D+02 8.14D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.63D+02 1.92D+00. 153 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 6.47D-01 6.74D-02. 153 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.71D-04 1.20D-03. 95 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.51D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 4.37D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.80D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 718 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.609 4.279 235.669 -10.261 7.731 201.604 507.737 2.005 417.058 -44.142 18.858 385.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8005.700S 2018-02-19T22:25:09.000+01:00 -100.70086 -18.79337 -18.78999 -18.75514 -14.01638 -13.99958 -9.96209 -9.96183 -9.96098 -9.95725 -9.95468 -9.95170 -9.95069 -9.93423 -9.92889 -9.92714 -9.92447 -9.92447 -9.91701 -9.91235 -9.91116 -9.91107 -9.91078 -9.90942 -9.90726 -9.90633 -9.17988 -7.00549 -6.99209 -6.99159 -0.96889 -0.96514 -0.92380 -0.87881 -0.84150 -0.79579 -0.77632 -0.75591 -0.71439 -0.70208 -0.69300 -0.68605 -0.67576 -0.66728 -0.64368 -0.62323 -0.60150 -0.59480 -0.56189 -0.55388 -0.54157 -0.53173 -0.52557 -0.50541 -0.49066 -0.48459 -0.46700 -0.46034 -0.44512 -0.44019 -0.43376 -0.42313 -0.42180 -0.41637 -0.41163 -0.40783 -0.40501 -0.40012 -0.39436 -0.39046 -0.38695 -0.38171 -0.37667 -0.37189 -0.36100 -0.35728 -0.34737 -0.34228 -0.33589 -0.33359 -0.32919 -0.32342 -0.31786 -0.31456 -0.31110 -0.30377 -0.30172 -0.29162 -0.28542 -0.27925 -0.27808 -0.26385 -0.24824 -0.24673 -0.22933 -0.22200 -0.21839 -0.17887 -0.17614 -0.17269 -0.04489 -0.04141 -0.03847 -0.01719 -0.01561 0.02991 0.04484 0.07266 0.07312 0.07962 0.08642 0.08811 0.08911 0.09350 0.09975 0.10355 0.10583 0.11210 0.11426 0.12236 0.12639 0.12860 0.13247 0.13742 0.14212 0.14337 0.14731 0.14962 0.15143 0.15920 0.16133 0.16594 0.16766 0.17023 0.17475 0.17853 0.17982 0.18371 0.19248 0.19423 0.19660 0.19865 0.20346 0.21053 0.22296 0.22494 0.22652 0.23093 0.23633 0.24382 0.25266 0.25532 0.26571 0.26863 0.27459 0.27843 0.28043 0.28898 0.29594 0.29964 0.30143 0.31052 0.31386 0.31676 0.32648 0.32893 0.33291 0.33640 0.34599 0.35039 0.35317 0.35957 0.36089 0.36489 0.36829 0.36955 0.37202 0.38070 0.38479 0.38673 0.39492 0.39571 0.39959 0.40343 0.40641 0.40888 0.41671 0.42043 0.42243 0.42417 0.42954 0.43126 0.43454 0.44420 0.45625 0.45803 0.46599 0.47452 0.47829 0.49147 0.49854 0.50480 0.50772 0.51503 0.52962 0.53806 0.54554 0.57877 0.58734 0.59428 0.61266 0.61288 0.61824 0.62389 0.63445 0.64142 0.65133 0.65848 0.66835 0.68452 0.69214 0.71687 0.73021 0.73853 0.75554 0.77455 0.77905 0.78571 0.79682 0.81916 0.82477 0.83485 0.85667 0.86281 0.86686 0.87704 0.89052 0.89533 0.90771 0.91211 0.92389 0.93123 0.93607 0.94954 0.96020 0.96572 0.97718 0.98994 0.99739 1.00335 1.01532 1.01882 1.02435 1.03827 1.04164 1.04911 1.05722 1.07203 1.07777 1.10341 1.10778 1.11948 1.12321 1.14061 1.14789 1.16156 1.16774 1.17106 1.18194 1.18609 1.20310 1.22165 1.23692 1.27509 1.28911 1.29767 1.30938 1.32433 1.33797 1.39804 1.46333 1.48167 1.52325 1.55950 1.58516 1.71084 1.75068 1.83707 5.89281 5.91550 5.95041 8.83639 22.26949 22.28373 22.47939 22.51217 22.52326 22.52786 22.53691 22.56910 22.57113 22.57310 22.59586 22.62276 22.62865 22.64856 22.65285 22.66750 22.67395 22.70789 22.76954 22.77556 31.53521 31.57317 41.51753 41.54670 41.57966 217.74016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.065295 -0.456647 -0.305888 -0.268807 -0.105544 -0.167692 -0.364525 -0.361859 -0.419837 -0.404116 -0.371622 -0.121152 0.534741 -0.305920 -0.298717 -0.341537 -0.221019 -0.241110 -0.247031 0.365018 -0.344000 -0.364700 -0.350479 -0.326014 0.314513 -0.536989 0.207475 0.198932 0.203995 0.209432 0.200407 0.229305 0.233203 0.209929 0.213532 0.223693 0.210679 0.210747 0.236209 0.247833 0.359601 0.251816 0.226781 0.233594 0.247133 0.249198 0.238522 0.252366 0.244593 0.218901 0.218355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl 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 -0.065295 -0.097046 -0.305888 -0.268807 -0.105544 -0.167692 0.041881 0.051568 0.009875 0.039015 0.065603 0.089528 0.534741 0.141037 -0.298717 -0.093704 0.030796 -0.014328 -0.013437 0.365018 -0.096867 -0.115502 -0.111958 -0.073648 0.314513 0.144859 0.00000 1.16101399e-01 -1.35958254e+00 1.95972226e-01 3.29608788e+02 4.27938235e+00 2.35669022e+02 -1.02613580e+01 7.73111849e+00 2.01604274e+02 -5.1594 0.0013 0.0019 0.0021 2.6471 5.5456 7.6048 12.9655 22.9375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1622 10.7597 22.9293 31.8020 46.6032 59.9510 77.1395 80.0704 91.8633 109.2593 130.6204 152.1667 166.4658 171.9585 193.8875 216.6652 229.8366 242.1813 247.1540 266.9496 278.1139 306.7199 328.0520 347.3345 361.8068 363.2654 396.9204 404.1335 416.7619 440.1298 446.8301 453.6714 472.1591 476.6429 490.5042 505.1316 514.3006 546.4386 549.1877 560.9006 622.6845 630.4943 656.2028 710.8788 711.3698 720.9797 730.7912 751.4217 777.4058 790.4337 810.8483 826.5989 839.7030 847.8253 858.0513 900.2796 910.4599 925.3861 928.3797 951.0918 952.4675 969.6386 979.7014 989.7304 998.4637 1000.8192 1009.5708 1038.9363 1044.3918 1049.9978 1065.2023 1073.6412 1086.8390 1109.5858 1111.0038 1112.4413 1120.4982 1142.2888 1144.5903 1154.7883 1163.0979 1172.2079 1175.0588 1198.7213 1199.0663 1206.1393 1232.0261 1236.5861 1237.3778 1252.3576 1267.9326 1282.6072 1295.4180 1297.3827 1314.6569 1326.4192 1339.7476 1348.6424 1359.2486 1362.5265 1369.5155 1377.1321 1380.6478 1391.2348 1402.8572 1425.2402 1427.6459 1435.5775 1452.1053 1454.1824 1458.5825 1462.6047 1464.3353 1465.7615 1473.9901 1476.1618 1480.8954 1496.3124 1558.9881 1590.2505 1606.0937 1625.7492 2870.0255 2884.1305 2900.0318 2906.8980 2917.7549 2953.8766 2958.3660 2968.2794 3032.5086 3038.0567 3038.8706 3040.2552 3048.5197 3056.0469 3102.8693 3122.2771 3132.1003 3148.8929 3149.1279 3153.0229 3158.4398 3169.3036 3173.6263 3175.4776 3542.7043 5.4271 5.8549 3.8175 5.7245 5.6841 5.0539 3.8935 5.0793 3.7051 3.6833 4.1440 4.5855 4.4029 4.5617 3.8833 5.0326 6.1173 1.2368 2.9826 3.0099 2.4740 3.2591 2.7050 4.1959 5.4567 3.8926 2.6307 3.6890 3.0460 1.2354 3.3655 2.4949 3.3038 3.8131 3.8504 3.2280 2.3549 4.1403 4.1397 4.6609 2.7795 6.7001 4.0679 3.6057 3.7094 5.6008 4.1926 1.3256 3.4923 1.3268 5.9416 1.5845 1.4642 1.5065 2.4029 1.5677 1.6692 3.8103 1.3875 2.0422 1.3667 1.3222 6.1097 6.2495 2.6805 2.9173 5.6377 2.3311 1.9764 1.8395 2.0119 2.1007 2.2341 1.4542 1.9418 1.2628 1.8308 2.4463 2.5670 1.3383 1.6818 1.1150 1.2328 1.2492 2.4587 1.4601 1.3720 4.6446 1.4237 1.2642 1.5190 1.3408 1.3962 1.2969 1.2890 1.2983 1.3226 1.6008 1.5883 1.7925 2.2180 1.7955 3.4116 1.5719 1.7331 3.7306 2.4405 1.1726 1.0825 1.0971 1.1455 1.1211 1.1043 1.0502 1.0815 1.0950 2.6134 2.2212 5.9093 7.7784 6.8516 6.4180 1.0705 1.0692 1.0687 1.0689 1.0708 1.0334 1.0775 1.0626 1.0914 1.0917 1.1037 1.0908 1.1041 1.0908 1.0893 1.0989 1.0855 1.0870 1.0892 1.0880 1.0945 1.0954 1.1005 1.0973 1.0653 0.0002 0.0004 0.0012 0.0034 0.0073 0.0107 0.0137 0.0192 0.0184 0.0259 0.0417 0.0626 0.0719 0.0795 0.0860 0.1392 0.1904 0.0427 0.1073 0.1264 0.1127 0.1806 0.1715 0.2982 0.4209 0.3026 0.2442 0.3550 0.3117 0.1410 0.3959 0.3025 0.4339 0.5104 0.5458 0.4853 0.3670 0.7284 0.7356 0.8640 0.6350 1.5692 1.0320 1.0736 1.1060 1.7153 1.3192 0.4410 1.2435 0.4884 2.3016 0.6379 0.6083 0.6380 1.0423 0.7486 0.8152 1.9224 0.7046 1.0884 0.7305 0.7324 3.4551 3.6069 1.5745 1.7217 3.3855 1.4825 1.2702 1.1949 1.3450 1.4267 1.5548 1.0549 1.4121 0.9208 1.3543 1.8807 1.9814 1.0515 1.3404 0.9027 1.0029 1.0576 2.0828 1.2515 1.2270 4.1845 1.2843 1.1682 1.4388 1.2996 1.3805 1.2862 1.3126 1.3458 1.3987 1.7154 1.7289 1.9606 2.4510 2.0062 3.8316 1.7926 2.0095 4.4648 2.9307 1.4238 1.3449 1.3669 1.4358 1.4131 1.3952 1.3294 1.3844 1.4058 3.3769 2.9301 8.4620 11.5896 10.4132 9.9943 5.1951 5.2402 5.2955 5.3215 5.3711 5.3123 5.5561 5.5160 5.9132 5.9369 6.0050 5.9406 6.0456 6.0021 6.1793 6.3116 6.2743 6.3501 6.3638 6.3728 6.4328 6.4828 6.5304 6.5195 7.8778 0.0537 0.3981 1.9464 0.0744 0.8290 0.6369 1.0348 0.1071 4.5249 0.6235 1.3582 2.9652 1.5745 8.9061 0.7319 2.7275 1.3301 1.2021 3.7097 8.6235 8.8841 4.8332 4.3592 8.2131 1.8262 2.0144 1.3495 9.2119 0.1402 139.2620 8.1614 34.5894 1.0156 4.1614 3.0540 15.8951 20.2513 3.9103 2.8623 3.6955 0.5064 0.3713 19.4167 0.0982 3.7515 49.9454 10.4942 86.3380 20.1850 20.0310 4.2178 73.5432 0.3967 2.4268 7.1799 7.5324 10.4853 33.6614 1.3195 7.8307 1.1012 0.4861 109.6813 28.1495 83.7628 37.7787 77.0992 17.6911 40.5024 16.8235 2.2592 5.0266 4.2298 27.8285 12.7605 0.4251 8.1274 32.2879 47.8582 0.7664 15.9903 3.1882 12.9684 37.5512 436.6973 8.8694 41.7697 5.7179 69.2562 23.7852 6.8881 28.2329 31.9524 6.5428 20.3502 11.3434 1.0507 2.3854 3.3185 8.6664 9.1228 51.9296 3.3152 6.6498 10.5728 3.6977 11.9857 28.1551 9.9882 11.7567 75.4059 90.8945 4.2824 13.2411 57.1775 13.4030 120.4264 250.6363 2.4474 8.4002 84.4212 3.7558 55.3904 38.8641 64.6884 81.7023 138.2159 66.3445 28.1403 36.2673 9.3922 47.9474 53.3936 49.6152 50.8129 25.6455 6.1999 28.4658 5.8125 18.9918 8.3182 4.1793 16.9381 13.6701 15.1263 2.3026 13.7826 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.04 0.10 -0.01 -0.08 -0.06 0.00 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