Gaussian 09 GINC-KIMIK2070 CBGUSER 000228954 EM64L-G09RevD.01 6-Jan-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 462.9053999999998 0 1 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30760.inp" -scrdir="/scratch/" chk=000228954.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 000228954 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 35 35 35 35 35 35 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 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 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 14 14 15 16 17 18 17 18 19 11 12 17 27 13 18 28 14 15 14 16 16 20 29 30 21 31 32 22 33 34 23 35 36 24 37 38 25 39 40 26 41 42 43 44 45 1.7279 1.7279 1.7462 1.7399 1.6677 1.6677 1.2006 1.2006 1.4291 1.4291 1.4881 1.568 1.5584 1.5328 1.1144 1.5584 1.5328 1.1144 1.5858 1.5336 1.5858 1.5336 1.3545 1.5355 1.1147 1.1146 1.5334 1.1088 1.1088 1.5348 1.1078 1.1078 1.5346 1.1074 1.1074 1.5345 1.1072 1.1072 1.5353 1.107 1.107 1.5271 1.1076 1.1076 1.0958 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 11 11 11 12 12 17 10 10 10 13 13 18 1 1 1 10 10 14 2 2 2 11 11 14 3 3 3 4 4 12 5 5 12 6 6 13 7 7 9 8 8 9 9 9 9 20 20 29 19 19 19 21 21 31 20 20 20 22 22 33 21 21 21 23 23 35 22 22 22 24 24 37 23 23 23 25 25 39 24 24 24 26 26 41 25 25 25 43 43 44 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 19 19 12 17 27 17 27 27 13 18 28 18 28 28 10 14 15 14 15 15 11 14 16 14 16 16 4 12 13 12 13 13 12 16 16 13 15 15 9 10 10 9 11 11 20 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 25 39 40 39 40 40 26 41 42 41 42 42 43 44 45 44 45 45 114.3314 122.6426 122.6419 103.3744 105.7762 112.9861 114.3063 110.8635 109.3933 103.3741 105.7765 112.9863 114.3063 110.8635 109.3932 114.0747 117.675 115.6163 100.174 108.2028 99.0622 114.0749 117.6748 115.6162 100.1741 108.2029 99.0623 108.7186 113.9266 113.9269 113.6478 113.6477 92.3914 121.9821 130.2727 107.7382 121.9824 130.2722 107.7384 124.5556 128.3514 107.0514 124.5554 128.3516 107.0513 110.6721 108.1967 108.1969 110.8604 110.8588 107.9469 110.6386 110.0687 110.071 110.0454 110.0452 105.8663 111.1826 110.0321 110.0315 109.7309 109.7319 106.0001 111.364 109.9232 109.9241 109.8369 109.8368 105.8062 111.3816 109.9112 109.9109 109.8376 109.838 105.811 111.4747 109.9845 109.9842 109.7622 109.7618 105.7127 111.699 109.8707 109.8701 109.6982 109.6987 105.8356 111.1818 111.627 111.6262 107.4024 107.4032 107.3691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 12 17 17 17 27 27 27 11 11 11 17 17 17 27 27 27 11 11 12 12 27 27 10 10 10 18 18 18 28 28 28 10 10 13 13 28 28 1 1 1 10 10 10 15 15 15 1 1 10 10 14 14 2 2 2 11 11 11 16 16 16 2 2 11 11 14 14 5 5 12 12 9 9 9 29 29 29 30 30 30 19 19 19 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 21 21 21 35 35 35 36 36 36 22 22 22 37 37 37 38 38 38 23 23 23 39 39 39 40 40 40 24 24 24 41 41 41 42 42 42 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 7 10 7 10 8 11 8 11 20 29 30 20 29 30 13 18 28 13 18 28 13 18 28 1 14 15 1 14 15 1 14 15 7 9 7 9 7 9 2 14 16 2 14 16 2 14 16 8 9 8 9 8 9 3 4 13 3 4 13 3 4 13 5 16 5 16 5 16 3 4 12 3 4 12 3 4 12 6 15 6 15 6 15 6 13 6 13 21 31 32 21 31 32 21 31 32 22 33 34 22 33 34 22 33 34 23 35 36 23 35 36 23 35 36 24 37 38 24 37 38 24 37 38 25 39 40 25 39 40 25 39 40 26 41 42 26 41 42 26 41 42 43 44 45 43 44 45 43 44 45 -179.0106 -1.191 7.9358 -174.2445 179.0077 1.1906 -7.9386 174.2443 86.2161 -152.1384 -35.4275 -86.2641 35.3815 152.0923 -0.0005 -120.4529 119.9002 120.4519 -0.0005 -119.6474 -119.9013 119.6463 -0.0006 -163.8734 -37.2171 65.9308 81.6687 -151.675 -48.527 -42.5292 84.1271 -172.7249 178.3815 0.6713 -68.5802 113.7096 56.3991 -121.311 163.874 37.2178 -65.9302 -81.6679 151.6759 48.5279 42.5298 -84.1264 172.7256 -178.378 -0.6705 68.5839 -113.7087 -56.3953 121.3121 64.8678 -60.4114 -177.5761 -59.3335 175.3872 58.2225 -169.8212 64.8995 -52.2652 -19.0541 161.8142 110.2838 -68.8479 -145.7858 35.0825 -64.8686 60.4108 177.5756 59.3328 -175.3878 -58.223 169.8206 -64.8999 52.2648 19.058 -161.813 -110.2802 68.8489 145.7894 -35.0816 -0.0035 -179.0353 179.0312 -0.0006 179.9636 -58.1965 58.1225 59.8997 -178.2604 -61.9414 -59.9734 61.8665 178.1855 -179.9964 -58.2153 58.2216 58.15 179.9311 -63.632 -58.1402 63.6409 -179.9222 -179.9842 58.0536 -58.0215 58.0595 -63.9027 -179.9778 -58.028 -179.9902 63.9347 -179.9986 58.0347 -58.0316 -57.9863 -179.9531 63.9807 57.9882 -63.9785 179.9552 -179.9989 58.0169 -58.0154 -57.9896 -179.9738 63.9939 57.9919 -63.9924 179.9754 -179.9789 -58.0034 58.0454 -57.8664 64.1091 -179.842 57.9092 179.8847 -64.0665 -179.9596 -60.0471 60.1274 57.9657 177.8783 -61.9473 -57.8854 62.0271 -177.7984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 23871 NPrTT= 114123 LenC2= 17762 LenP2D= 51298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 9.90D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00300 0.00305 0.00308 0.00310 0.00324 0.00408 0.00409 0.00515 0.00720 0.00746 0.01076 0.01407 0.01439 0.01715 0.02995 0.03227 0.03294 0.03399 0.03404 0.03448 0.03492 0.03523 0.03586 0.03660 0.04214 0.04554 0.04767 0.04770 0.04771 0.04780 0.04803 0.04815 0.04823 0.05117 0.05297 0.05452 0.05483 0.05563 0.05859 0.05979 0.06955 0.07334 0.07632 0.07895 0.08180 0.08189 0.08254 0.08370 0.08377 0.08446 0.08451 0.09311 0.09598 0.10411 0.10551 0.12077 0.12148 0.12236 0.12237 0.12292 0.12296 0.12419 0.12682 0.13418 0.15987 0.16000 0.16014 0.17475 0.18233 0.19961 0.21881 0.21902 0.21903 0.21915 0.22076 0.22094 0.22290 0.22895 0.23023 0.23358 0.24883 0.24930 0.24985 0.24991 0.25184 0.25357 0.26461 0.27447 0.27574 0.28284 0.28868 0.28950 0.28991 0.29004 0.29024 0.29135 0.29518 0.29668 0.30130 0.32026 0.32113 0.32140 0.32144 0.32467 0.32732 0.32732 0.32766 0.32828 0.32834 0.32845 0.32851 0.32870 0.32878 0.32892 0.32898 0.32914 0.32920 0.33996 0.34084 0.34135 0.34194 0.36722 0.38091 0.40076 0.40235 0.48086 1.00428 1.04542 RFO step: Lambda=-1.62706727D-07. 1 2 0.00061439 0.00000021 0.00000026 0.00000022 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 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 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2.92059 2.09784 2.09780 2.92136 2.09802 2.09800 2.91824 2.09614 2.09614 2.08923 2.09083 2.09086 1.99346 2.14417 2.14531 1.80093 1.83811 1.98120 2.00543 1.90623 1.92973 1.80100 1.83785 1.98102 2.00520 1.90635 1.93017 2.00027 2.02979 2.02901 1.74803 1.88715 1.73206 1.99998 2.02973 2.02924 1.74862 1.88659 1.73222 1.87851 1.97894 1.97863 2.00046 2.00043 1.62165 2.16902 2.23511 1.87682 2.16920 2.23534 1.87637 2.17882 2.22648 1.87770 2.17878 2.22663 1.87760 1.95246 1.87261 1.87267 1.92744 1.92648 1.91044 1.95288 1.90444 1.90499 1.91280 1.91330 1.87369 1.95967 1.91351 1.91286 1.90749 1.90722 1.86041 1.98001 1.90568 1.90534 1.90682 1.90662 1.85524 1.97168 1.90895 1.90933 1.90731 1.90742 1.85554 1.98028 1.90733 1.90714 1.90547 1.90544 1.85393 1.96973 1.90586 1.90568 1.91211 1.91209 1.85481 1.94721 1.93621 1.93624 1.88168 1.88161 1.87815 -3.11100 0.01100 0.05358 -3.10760 3.11251 -0.00977 -0.05209 3.10882 1.55122 -2.61554 -0.56405 -1.56540 0.55103 2.60252 0.00151 -2.10712 2.06242 2.11048 0.00185 -2.11179 -2.05932 2.11524 0.00160 -2.83329 -0.64733 1.15581 1.45898 -2.63825 -0.83510 -0.72073 1.46522 -3.01481 3.11392 -0.00739 -1.20012 1.96175 0.96723 -2.15408 2.83105 0.64493 -1.15848 -1.46160 2.63546 0.83205 0.71861 -1.46751 3.01227 -3.11728 0.00430 1.19696 -1.96464 -0.97073 2.15085 1.14104 -1.02550 -3.09934 -1.02459 3.09206 1.01822 -2.95226 1.16439 -0.90945 -0.41176 2.79674 1.86659 -1.20808 -2.60219 0.60632 -1.13996 1.02628 3.10015 1.02570 -3.09124 -1.01738 2.95296 -1.16398 0.90989 0.41124 -2.79778 -1.86638 1.20778 2.60184 -0.60719 -0.00006 -3.07087 3.07130 0.00049 -3.13596 -1.01619 1.02645 1.06280 -3.10061 -1.05797 -1.05211 1.06766 3.11030 3.14048 -1.01888 1.01746 1.02554 -3.13382 -1.09749 -1.02672 1.09710 3.13343 -3.13874 1.01331 -1.00811 1.01719 -1.11395 -3.13537 -1.01249 3.13956 1.11813 3.14090 1.01244 -1.01341 -1.01179 -3.14025 1.11709 1.01098 -1.11748 3.13985 -3.13951 1.01289 -1.00890 -1.01013 -3.14092 1.12048 1.01373 -1.11706 -3.13885 -3.14134 -1.01027 1.01093 -1.00952 1.12155 -3.14043 1.01029 3.14135 -1.12063 -3.14087 -1.04253 1.04405 1.01477 3.11310 -1.08350 -1.01356 1.08477 -3.11183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000016 0.003461 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323660e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 14 14 15 16 17 18 17 18 19 11 12 17 27 13 18 28 14 15 14 16 16 20 29 30 21 31 32 22 33 34 23 35 36 24 37 38 25 39 40 26 41 42 43 44 45 1.8269 1.827 1.8622 1.8439 1.7685 1.7684 1.2507 1.2507 1.4155 1.4156 1.4773 1.566 1.5789 1.5364 1.1008 1.5789 1.5367 1.1008 1.5773 1.536 1.5772 1.5359 1.3616 1.5457 1.1045 1.1046 1.5445 1.1072 1.1072 1.5456 1.1098 1.1098 1.5453 1.1098 1.1098 1.5455 1.1101 1.1101 1.5459 1.1102 1.1102 1.5443 1.1092 1.1092 1.1056 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 18 11 11 11 12 12 17 10 10 10 13 13 18 1 1 1 10 10 14 2 2 2 11 11 14 3 3 3 4 4 12 5 5 12 6 6 13 7 7 9 8 8 9 9 9 9 20 20 29 19 19 19 21 21 31 20 20 20 22 22 33 21 21 21 23 23 35 22 22 22 24 24 37 23 23 23 25 25 39 24 24 24 26 26 41 25 25 25 43 43 44 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 19 19 12 17 27 17 27 27 13 18 28 18 28 28 10 14 15 14 15 15 11 14 16 14 16 16 4 12 13 12 13 13 12 16 16 13 15 15 9 10 10 9 11 11 20 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 25 39 40 39 40 40 26 41 42 41 42 42 43 44 45 44 45 45 114.217 122.8528 122.9159 103.1877 105.3158 113.5176 114.8967 109.2235 110.5622 103.1903 105.3003 113.5082 114.886 109.2288 110.5865 114.606 116.2978 116.2574 100.1421 108.1183 99.257 114.5888 116.2946 116.2711 100.1755 108.0856 99.2673 107.6381 113.3875 113.371 114.6133 114.6112 92.9071 124.2725 128.0615 107.5343 124.2829 128.0742 107.5096 124.837 127.5671 107.5846 124.8341 127.576 107.5791 111.8651 107.2941 107.2928 110.4345 110.3817 109.4613 111.8855 109.1181 109.1489 109.5987 109.6254 107.354 112.2839 109.635 109.5994 109.2898 109.2751 106.5934 113.444 109.1874 109.1691 109.2529 109.242 106.2974 112.9715 109.3745 109.3955 109.2802 109.2862 106.3148 113.4613 109.2819 109.2719 109.1748 109.1734 106.223 112.8585 109.1967 109.1869 109.556 109.5551 106.2725 111.5683 110.9368 110.9385 107.8119 107.8075 107.6099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 12 17 17 17 27 27 27 11 11 11 17 17 17 27 27 27 11 11 12 12 27 27 10 10 10 18 18 18 28 28 28 10 10 13 13 28 28 1 1 1 10 10 10 15 15 15 1 1 10 10 14 14 2 2 2 11 11 11 16 16 16 2 2 11 11 14 14 5 5 12 12 9 9 9 29 29 29 30 30 30 19 19 19 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 21 21 21 35 35 35 36 36 36 22 22 22 37 37 37 38 38 38 23 23 23 39 39 39 40 40 40 24 24 24 41 41 41 42 42 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 10 7 10 8 11 8 11 20 29 30 20 29 30 13 18 28 13 18 28 13 18 28 1 14 15 1 14 15 1 14 15 7 9 7 9 7 9 2 14 16 2 14 16 2 14 16 8 9 8 9 8 9 3 4 13 3 4 13 3 4 13 5 16 5 16 5 16 3 4 12 3 4 12 3 4 12 6 15 6 15 6 15 6 13 6 13 21 31 32 21 31 32 21 31 32 22 33 34 22 33 34 22 33 34 23 35 36 23 35 36 23 35 36 24 37 38 24 37 38 24 37 38 25 39 40 25 39 40 25 39 40 26 41 42 26 41 42 26 41 42 43 44 45 43 44 45 43 44 -178.2414 0.6146 3.098 -178.0459 178.3338 -0.5468 -3.0065 178.1128 88.897 -149.8408 -32.2989 -89.6478 31.6143 149.1563 0.0842 -120.7275 118.1723 120.9133 0.1017 -120.9985 -118.0006 121.1877 0.0875 -162.335 -37.0991 66.2259 83.5958 -151.1683 -47.8433 -41.2876 83.9483 -172.7267 178.4036 -0.4118 -68.7737 112.4109 55.4057 -123.4097 162.2101 36.9645 -66.3757 -83.7425 151.0119 47.6716 41.1696 -84.076 172.5838 -178.5986 0.2422 68.5903 -112.569 -55.6079 123.2329 65.3815 -58.7603 -177.5721 -58.6894 177.1687 58.357 -169.1303 66.7278 -52.0839 -23.634 160.2481 106.9013 -69.2166 -149.1501 34.732 -65.3218 58.8045 177.6179 58.75 -177.1238 -58.3103 169.1673 -66.7064 52.1071 23.6033 -160.3026 -106.8891 69.205 149.1305 -34.7754 -0.001 -175.901 175.9243 0.0242 -179.6891 -58.2341 58.8013 60.882 -177.663 -60.6277 -60.2972 61.1578 178.1932 179.9347 -58.3798 58.2929 58.7573 -179.5572 -62.8845 -58.8307 62.8548 179.5275 -179.846 58.0504 -57.7695 58.2717 -63.8319 -179.6519 -58.0191 179.8772 64.0573 179.9615 58.0089 -58.0631 -57.9713 -179.9239 64.0041 57.9256 -64.027 179.901 -179.8864 58.0294 -57.8113 -57.8807 -179.9649 64.1943 58.0768 -64.0073 -179.8481 -179.9834 -57.8819 57.9233 -57.8396 64.2618 -179.9329 57.8868 179.9883 -64.2065 -179.9587 -59.7326 59.8197 58.142 178.3681 -62.0796 -58.0726 62.1534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 462.9053999999998 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563873 0.000000 3.521814 3.521827 0.000000 3.463843 3.463833 2.833175 0.000000 3.205082 5.459391 5.483443 4.163951 0.000000 5.459402 3.205099 5.483467 4.164013 3.510578 0.000000 3.572254 6.201174 5.354777 6.002870 3.767210 5.513875 0.000000 6.201200 3.572268 5.354770 6.002899 5.514007 3.767213 4.617948 0.000000 4.731356 4.731341 5.145210 5.810138 4.205770 4.205677 2.330211 2.330210 0.000000 2.758794 4.041689 3.000695 4.039176 3.751778 4.424955 2.464679 3.649072 2.382537 0.000000 4.041692 2.758794 3.000694 4.039176 4.424997 3.751747 3.649071 2.464677 2.382534 1.568030 0.000000 1.727896 3.964982 2.794678 2.784892 2.800419 3.984710 3.232427 4.584658 3.488475 1.558358 2.453089 0.000000 3.964984 1.727896 2.794684 2.784892 3.984712 2.800423 4.584626 3.232450 3.488463 2.453082 1.558356 2.288957 0.000000 2.836485 2.836484 1.746236 1.739943 3.902322 3.902347 4.645159 4.645177 4.324557 2.411688 2.411688 1.585790 1.585792 0.000000 2.762025 3.894221 4.003600 3.027022 1.667707 2.745228 3.539254 4.333793 3.396583 2.504681 2.897817 1.533576 2.335000 2.373326 0.000000 3.894225 2.762022 4.003603 3.027028 2.745231 1.667709 4.333726 3.539309 3.396566 2.897803 2.504681 2.334998 1.533576 2.373328 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462.9053999999998 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.714549 0.000000 3.611461 3.610256 0.000000 3.549198 3.549545 2.991403 0.000000 3.404308 5.642263 5.714193 4.384573 0.000000 5.642016 3.404685 5.713834 4.384040 3.542387 0.000000 3.691373 6.360502 5.432299 6.156062 3.813710 5.584344 0.000000 6.358043 3.692391 5.434949 6.154189 5.575445 3.806204 4.691610 0.000000 4.847815 4.850284 5.197013 5.932937 4.214022 4.216902 2.364473 2.364503 0.000000 2.869208 4.144739 3.050805 4.160758 3.847115 4.511300 2.503637 3.689982 2.382935 0.000000 4.145170 2.869024 3.051892 4.161115 4.509786 3.846447 3.689970 2.503956 2.383173 1.565972 0.000000 1.826898 4.050211 2.878795 2.882811 2.923376 4.080086 3.284672 4.636809 3.500802 1.578860 2.464387 0.000000 4.050104 1.826982 2.878443 2.882693 4.079709 2.923351 4.639507 3.283548 3.502314 2.464449 1.578881 2.286456 0.000000 2.894617 2.894554 1.862169 1.843907 4.028061 4.027946 4.688152 4.687487 4.327635 2.420287 2.420814 1.577319 1.577215 0.000000 2.860029 3.995177 4.108624 3.133799 1.768465 2.819714 3.589985 4.384868 3.404745 2.521995 2.913348 1.536007 2.339088 2.372071 0.000000 3.995123 2.860232 4.108545 3.133568 2.819646 1.768377 4.391394 3.584321 3.406141 2.914583 2.521410 2.339537 1.535909 2.372098 1.361591 0.000000 3.619810 5.167429 4.584732 5.402524 3.687905 4.694558 1.250738 3.566160 1.415514 1.536427 2.466559 2.625995 3.512568 3.796238 2.941169 3.448793 0.000000 5.165685 3.621212 4.586236 5.401834 4.689181 3.685647 3.566215 1.250696 1.415624 2.466529 1.536712 3.510740 2.626095 3.796073 3.444816 2.938813 2.377308 0.000000 6.031465 6.035757 6.674191 7.254463 4.848534 4.853060 2.939846 2.941139 1.477263 3.808742 3.809358 4.826004 4.828244 5.742651 4.476500 4.478381 2.540619 2.541475 0.000000 6.348305 6.364019 7.402596 7.365932 4.305554 4.320964 3.619575 3.632539 2.504481 4.582555 4.586970 5.175054 5.182710 6.137286 4.377906 4.383693 3.370949 3.378452 1.545735 0.000000 7.756656 7.777116 8.920755 8.883813 5.564704 5.583414 4.764758 4.783068 3.873145 6.055146 6.060806 6.689263 6.698706 7.681821 5.867829 5.874605 4.737685 4.747370 2.560231 1.544545 0.000000 8.413067 8.441835 9.826118 9.343205 5.714983 5.741993 5.811741 5.835512 5.070339 7.058145 7.065903 7.410893 7.423817 8.390968 6.343245 6.352538 5.829454 5.841969 3.941046 2.566080 1.545553 0.000000 9.863948 9.896800 11.318492 10.887968 7.184383 7.213118 7.080075 7.107917 6.419003 8.499442 8.508278 8.919539 8.933952 9.921315 7.880586 7.890594 7.198713 7.213026 5.144187 3.955440 2.583986 1.545272 0.000000 10.694680 10.733240 12.309678 11.547334 7.733949 7.767544 8.231623 8.262260 7.647242 9.586843 9.596958 9.809008 9.825643 10.783777 8.625706 8.637212 8.361073 8.376885 6.484160 5.142887 3.963192 2.576936 1.545511 0.000000 12.149090 12.191154 13.778562 13.087367 9.242465 9.277324 9.531964 9.566026 8.985313 11.003914 11.014988 11.294768 11.312706 12.289785 10.146882 10.159015 9.721108 9.738507 7.728813 6.498549 5.168685 3.963639 2.584744 1.545915 0.000000 13.077787 13.123380 14.818261 13.869277 10.001228 10.038589 10.721824 10.757007 10.221839 12.130820 12.142598 12.271842 12.291070 13.237395 11.029131 11.042073 10.910392 10.928451 9.046306 7.717416 6.505145 5.151638 3.961507 2.574756 1.544273 0.000000 2.923252 4.743385 2.787975 4.570774 4.726679 5.567636 2.845580 4.424857 3.152825 1.100775 2.244919 2.202038 3.230214 2.841658 3.474649 3.924467 2.181819 3.252210 4.514915 5.470919 6.876012 7.967909 9.361846 10.505280 11.886679 13.053931 0.000000 4.745630 2.922219 2.791074 4.572603 5.566752 4.725318 4.422747 2.847368 3.152133 2.244786 1.100753 3.231325 2.202110 2.843543 3.923920 3.474073 3.250813 2.182362 4.514633 5.475886 6.882867 7.977901 9.373536 10.518997 11.901907 13.070353 2.444284 0.000000 6.909074 6.118716 7.077412 7.834443 5.798016 5.219954 3.904401 2.600672 2.091005 4.433742 4.102103 5.571141 5.188377 6.277154 5.257116 5.018885 3.364151 2.649488 1.104494 2.191195 2.822622 4.257739 5.300977 6.699300 7.850565 9.216590 5.076908 4.620042 0.000000 6.120211 6.911791 7.075834 7.838179 5.227809 5.808477 2.604213 3.901804 2.091030 4.102493 4.432624 5.190668 5.574225 6.279042 5.024827 5.264231 2.651229 3.362501 1.104552 2.190564 2.817161 4.253067 5.293282 6.692311 7.841295 9.208150 4.619499 5.072098 1.803568 0.000000 5.666548 6.520699 7.223757 6.962137 3.438354 4.275782 3.154933 4.292205 2.740134 4.367942 4.681572 4.713462 5.136207 5.856061 3.851763 4.161573 3.143545 3.765274 2.176313 1.107232 2.181483 2.801057 4.244243 5.262102 6.675284 7.793794 5.264986 5.669500 3.097061 2.525777 0.000000 6.509328 5.691261 7.233240 6.966964 4.254671 3.452870 4.284491 3.175749 2.745031 4.684176 4.380862 5.133242 4.728164 5.862720 4.155844 3.859433 3.763548 3.158618 2.176716 1.107237 2.181831 2.802058 4.246691 5.264777 6.679283 7.797580 5.672672 5.280207 2.523544 3.097051 1.784176 0.000000 8.483576 7.880704 9.262986 9.400155 6.428668 5.935129 5.425205 4.610232 4.166299 6.494801 6.281767 7.275271 6.998717 8.124722 6.511423 6.328715 5.245643 4.834768 2.792133 2.183840 1.109767 2.180262 2.816143 4.255522 5.293963 6.692726 7.285133 6.986421 2.599917 3.151133 3.098367 2.535070 0.000000 7.856319 8.496667 9.254505 9.395728 5.920981 6.446922 4.587201 5.436988 4.162062 6.270077 6.493469 6.985242 7.278958 8.118960 6.321414 6.516132 4.820307 5.249208 2.790894 2.183399 1.109791 2.180089 2.813947 4.253586 5.290363 6.689699 6.972076 7.283246 3.157447 2.592431 2.534344 3.098310 1.779511 0.000000 8.530673 7.944245 9.696841 9.026852 5.668747 5.113963 6.245158 5.562509 5.191986 7.122168 6.932118 7.377545 7.110536 8.188479 6.186185 5.997377 6.062760 5.716584 4.227917 2.790302 2.178976 1.109824 2.179579 2.804171 4.249110 5.265561 8.106148 7.844151 4.439153 4.783499 3.124422 2.568062 2.532154 3.094403 0.000000 7.905047 8.551430 9.685584 9.018587 5.083089 5.695487 5.531816 6.261457 5.186238 6.915313 7.121310 7.088859 7.382761 8.179352 5.982587 6.190920 5.696827 6.068003 4.225460 2.787786 2.178741 1.109827 2.179441 2.803643 4.247511 5.264198 7.823789 8.106489 4.785317 4.434907 2.564250 3.121896 3.094345 2.533208 1.776154 0.000000 9.947108 10.475894 11.588188 11.313893 7.467610 7.903981 6.966462 7.567509 6.601909 8.658650 8.826335 9.148228 9.381320 10.268110 8.228188 8.383328 7.258070 7.557201 5.267108 4.249798 2.815491 2.181380 1.110127 2.180368 2.813779 4.252160 9.437500 9.676020 5.490588 5.181532 4.439969 4.786224 3.143582 2.589269 3.095998 2.535498 0.000000 10.451924 9.986791 11.598230 11.320999 7.878511 7.496072 7.546174 7.000627 6.607080 8.825427 8.674994 9.374357 9.169129 10.275962 8.377952 8.241899 7.549431 7.278592 5.269742 4.252029 2.816238 2.181639 1.110110 2.180433 2.815398 4.253085 9.673604 9.457902 5.192235 5.483619 4.786019 4.445255 2.592497 3.141176 2.535808 3.096077 1.776824 0.000000 10.786011 10.344538 12.204857 11.291302 7.698749 7.314003 8.541707 8.069802 7.726694 9.632331 9.496994 9.782230 9.589320 10.625239 8.509391 8.377826 8.523746 8.288036 6.660795 5.256941 4.249328 2.805306 2.180462 1.110223 2.179426 2.799705 10.608737 10.415938 6.814312 7.039849 5.439912 5.142521 4.444852 4.786136 2.574533 3.127707 3.095931 2.535051 0.000000 10.295340 10.814847 12.192939 11.281398 7.275087 7.728630 8.032549 8.564207 7.720428 9.477655 9.633209 9.563358 9.789856 10.615098 8.359375 8.514291 8.264941 8.531696 6.657203 5.253312 4.247612 2.803429 2.180323 1.110211 2.179400 2.800050 10.391934 10.612251 7.042948 6.806030 5.136092 5.437771 4.786314 4.442828 3.125543 2.571920 2.536086 3.095868 1.775915 0.000000 12.632277 12.266492 14.011003 13.451568 9.792869 9.500921 9.883855 9.488423 9.121915 11.258991 11.145964 11.658700 11.501202 12.579546 10.539277 10.435975 9.984718 9.788823 7.813992 6.684222 5.289181 4.252648 2.812223 2.178972 1.109227 2.182180 12.135055 11.970236 7.778756 7.971711 7.033008 6.808649 5.179224 5.471473 4.443324 4.783095 3.135581 2.586782 2.533753 3.093671 0.000000 12.216210 12.665393 14.000676 13.443129 9.463465 9.823349 9.447752 9.912264 9.116810 11.127138 11.262298 11.475775 11.668832 12.570962 10.418525 10.545704 9.765005 9.996014 7.811210 6.681538 5.288083 4.251516 2.812393 2.178845 1.109229 2.182169 11.946245 12.141498 7.980030 7.766464 6.800957 7.034269 5.475281 5.174406 4.783510 4.439802 2.585195 3.138502 3.093605 2.533203 1.774908 0.000000 14.101015 14.148544 15.841821 14.953753 11.067723 11.105707 11.638232 11.675360 11.152485 13.115020 13.127345 13.306719 13.326674 14.287413 12.090040 12.103326 11.857475 11.876448 9.922770 8.653921 7.364349 6.094293 4.783104 3.538968 2.205067 1.105575 14.016559 14.033842 10.043570 10.033836 8.768062 8.772612 7.476778 7.472850 6.257664 6.255695 4.942583 4.944292 3.816868 3.816763 2.531163 2.530713 0.000000 12.791976 13.229689 14.761005 13.688987 9.690669 10.048673 10.606216 11.027709 10.314166 12.083400 12.210163 12.116033 12.302411 13.140427 10.862360 10.986580 10.874577 11.085543 9.207006 7.828952 6.717214 5.305916 4.282002 2.839993 2.197736 1.106418 13.000948 13.183931 9.503792 9.325359 7.747775 7.953917 7.074715 6.844094 5.481940 5.183671 4.473262 4.815168 3.160465 2.611764 3.108074 2.547869 1.787403 0.000000 13.193171 12.846847 14.771720 13.698330 10.015511 9.732747 10.999491 10.646684 10.319389 12.206448 12.103070 12.291368 12.143442 13.149605 10.979877 10.881597 11.074208 10.898656 9.209971 7.831938 6.718625 5.307494 4.282322 2.840707 2.197770 1.106435 13.176454 13.026164 9.334910 9.498530 7.954229 7.754629 6.847187 7.073163 5.186700 5.483093 4.814612 4.473275 2.612175 3.162131 2.547434 3.108084 1.787367 1.785798 0.000000 0.2503922 0.0632641 0.0622631 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= 300 300 303 304 304 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23871 NPrTT= 114123 LenC2= 17522 LenP2D= 50505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 9.98D-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= 300 300 300 300 301 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -3622.56601129006 -3621.97782609285 0.588185197205 -3622.92655309568 -0.948727002827 -3622.98154096810 -0.054987872420 -3623.06698310134 -0.085442133242 -3623.07362588653 -0.006642785189 -3623.07395469524 -0.000328808710 -3623.07405773827 -0.000103043036 -3623.07406638367 -0.000008645398 -3623.07423052810 -0.000164144427 -3623.07423370889 -0.000003180793 -3623.07423169070 0.000002018189 -3623.07423477736 -0.000003086661 -3623.07423492027 -0.000000142903 -3623.07423492275 -0.000000002477 -3623.07423492306 -0.000000000315 -3623.07423492286 0.000000000205 -3623.07423492 17 3.612762398572e+03 -1.588652821392e+04 4.991072158278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381940 IEndB= 381940 NGot= 402653184 MDV= 402407947 LenX= 402407947 LenY= 402287790 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. 4.67786477e-01 -3.32969086e-01 -7.05793585e-03 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 17 17 17 17 17 17 8 8 7 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 -0.016855330 0.007994208 -0.043227163 -0.016858588 0.006156439 0.043543742 -0.039436771 -0.031736983 -0.000691458 -0.014054111 0.050099070 0.001066637 0.038885736 0.027304707 -0.032787670 0.038888307 0.025906252 0.033939461 0.026389542 -0.007756129 -0.072568866 0.026384966 -0.010810162 0.072153729 0.001285729 0.001301908 0.000012600 -0.003280957 -0.011829230 0.005025551 -0.003283895 -0.011661465 -0.005470432 0.008013099 -0.006425370 0.037499343 0.008019736 -0.004776937 -0.037830416 0.043712753 -0.013020739 -0.000280036 -0.030539085 -0.023587024 0.025991276 -0.030576661 -0.022416272 -0.026950143 -0.019721638 0.002795212 0.073974994 -0.019648587 0.005834953 -0.073755578 -0.008660217 -0.005905565 -0.000109210 -0.001187530 0.000425334 -0.000012526 -0.001956606 0.002952427 0.000089625 0.001322996 -0.004849143 -0.000128649 -0.001908432 0.005357515 0.000137845 0.002927861 -0.004837495 -0.000125788 0.000944426 0.000592801 0.000017669 0.006284006 0.000308828 -0.000011678 0.004031532 0.006445261 0.002655238 0.004014772 0.006570267 -0.002375525 -0.002625505 0.004607039 -0.003645334 -0.002640413 0.004430329 0.003827886 0.000374502 -0.002313036 -0.000914601 0.000414712 -0.002361762 0.000833642 -0.000016881 0.000220378 0.001590608 -0.000031925 0.000265293 -0.001593630 -0.000028601 -0.000317098 0.001771662 -0.000045416 -0.000260633 -0.001778073 -0.000006973 0.000085851 -0.001973940 0.000010901 0.000020834 0.001968786 -0.000048898 -0.000036468 0.002168439 -0.000064169 0.000035359 -0.002156734 -0.000812258 -0.000288709 0.001197170 -0.000816565 -0.000236603 -0.001211004 0.006999795 -0.000781075 -0.000015171 -0.001904628 0.003366451 -0.005603940 -0.001894728 0.003131184 0.005751664 0.073974994 0.019359242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3623.11345856625 -3623.11347141514 -0.000012848885 -3623.11347097192 0.000000443220 -3623.11347155960 -0.000000587681 -3623.11347157736 -0.000000017762 -3623.11347158316 -0.000000005803 -3623.11347158405 -0.000000000882 -3623.11347158415 -0.000000000107 -3623.11347158412 0.000000000033 -3623.11347158 9 3.611144202269e+03 -1.572374795221e+04 4.910572225431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381940 IEndB= 381940 NGot= 402653184 MDV= 402407947 LenX= 402407947 LenY= 402287790 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 -100.752085 -100.752067 -100.741129 -100.735982 -100.731837 -100.731812 -18.786047 -18.786028 -14.084304 -10.074542 -10.047494 -10.047432 -10.046241 -10.046211 -10.017226 -10.016736 -9.978656 -9.978575 -9.954914 -9.907827 -9.900533 -9.893422 -9.889596 -9.888539 -9.887161 -9.879477 -9.230726 -9.230689 -9.219905 -9.214672 -9.210631 -9.210577 -7.057095 -7.057078 -7.046247 -7.042718 -7.042697 -7.041659 -7.041638 -7.041495 -7.037240 -7.037216 -7.031660 -7.031520 -7.026097 -7.026089 -7.022172 -7.022146 -7.021968 -7.021944 -1.009276 -0.989983 -0.930817 -0.904041 -0.851192 -0.837342 -0.816772 -0.808145 -0.789611 -0.782464 -0.758689 -0.735335 -0.715667 -0.695829 -0.688979 -0.665890 -0.641307 -0.632692 -0.598321 -0.588577 -0.555131 -0.551256 -0.529483 -0.524776 -0.519818 -0.512245 -0.500227 -0.492115 -0.458601 -0.451405 -0.449983 -0.443020 -0.433006 -0.430266 -0.425033 -0.415265 -0.408254 -0.405662 -0.400792 -0.400137 -0.386669 -0.384500 -0.384041 -0.378641 -0.374570 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5.938410 8.677759 8.717640 8.765625 8.911510 8.921634 8.944731 22.282001 22.441003 22.447243 22.472699 22.486645 22.538131 22.560279 22.576208 22.586884 22.604172 22.611016 22.642091 22.642989 22.665690 22.672349 22.679168 22.685320 31.468963 41.520496 41.537553 217.564215 217.606825 217.665487 217.840354 217.845443 217.881045 137.016786 137.016789 137.016812 137.016842 137.016806 137.016812 29.116617 29.116616 22.043824 15.959298 15.955444 15.955977 15.958653 15.958853 15.953833 15.955270 15.955522 15.954388 15.957861 15.957307 15.958052 15.958085 15.958146 15.958956 15.958262 15.957720 21.398841 21.398780 21.398411 21.398497 21.398597 21.398446 20.478682 20.478692 20.478801 20.498190 20.498194 20.499222 20.499262 20.478251 20.478381 20.478386 20.497654 20.498179 20.498300 20.498526 20.498226 20.498226 20.498452 20.498451 2.356161 2.656115 1.610196 2.185063 2.452313 2.477711 2.439321 2.925060 2.658263 2.962989 2.003329 1.483875 1.476475 2.220633 1.608096 1.973106 1.638627 2.160927 1.502910 1.666048 1.831590 1.450313 1.354024 1.807845 1.362738 1.209297 1.814975 1.500708 1.705569 1.402136 1.925698 1.683517 1.035473 1.939381 1.902785 0.982955 1.706249 2.156184 2.003596 1.773557 1.124563 1.948168 2.138401 1.093866 1.345781 1.755045 1.054745 1.209090 1.816287 1.426287 2.204853 1.611338 1.154577 1.878933 2.393443 2.375597 2.350011 2.365827 1.126548 1.233628 2.452824 2.373299 2.534180 2.501755 2.394313 1.059013 1.203591 1.722316 1.016924 2.294236 1.887585 2.158356 2.467733 2.828807 2.195758 1.901642 2.591758 2.710474 2.561197 2.780787 3.066728 2.762683 1.953340 1.756048 1.617937 1.319109 1.261282 1.184377 1.107256 1.402263 1.524030 1.245999 1.896063 1.270747 1.778764 1.426068 1.378287 1.351607 1.241425 1.296711 1.437716 1.413329 1.406971 1.158894 1.859669 1.521821 1.166678 1.161569 1.985484 1.531349 1.100913 1.296006 1.301420 1.374244 1.896195 1.743487 1.921973 1.472186 1.645692 1.665193 1.649615 2.161949 1.533084 1.835046 2.029956 1.263136 1.584937 1.260034 1.819894 1.885219 1.217102 2.035243 1.383223 1.870790 2.376277 1.817407 2.460071 1.559199 1.533516 1.995337 1.969069 1.845856 2.103372 2.233826 1.811088 1.912728 1.882290 2.380607 2.127781 2.070821 1.781128 2.103781 2.238946 2.285455 2.140287 2.942540 2.478959 2.120494 1.698875 2.622677 2.700773 3.066449 2.553940 2.104643 2.659620 1.879594 2.155955 2.273404 2.761996 2.207004 1.626133 3.059413 2.732683 2.213967 2.274451 2.774471 2.825788 2.792125 2.627150 3.093531 2.678349 2.416346 2.890144 2.927463 2.952839 2.389371 2.900830 2.753987 2.752065 2.668491 2.972222 3.335373 3.011844 3.128282 2.798501 3.129985 2.956386 2.658389 3.007524 2.728511 2.927753 2.689178 3.063258 3.085553 3.181364 3.018165 3.246392 3.244056 3.175540 2.432010 2.986572 3.223349 3.629547 3.303449 3.008923 3.086404 3.435437 3.117234 2.891880 3.056231 2.837261 2.576765 2.640831 3.303097 3.126841 2.785207 2.705799 2.711504 3.092268 3.443907 2.590921 2.920885 2.938881 2.854464 2.831809 3.764438 3.283839 3.318299 3.490147 3.295050 3.291695 3.210586 3.254092 3.209975 5.102248 5.239153 16.522712 16.524029 16.523311 16.572780 16.523457 16.564061 16.510968 16.535129 16.547092 16.536692 16.553661 16.556763 16.513779 16.535688 16.548243 16.516130 16.500380 16.528590 34.808449 34.820975 34.851929 34.963715 34.950378 34.985901 57.406805 57.398674 57.415557 57.413511 57.412873 57.413528 57.393992 57.410442 57.415875 57.387444 57.404349 57.394634 57.381776 57.381202 57.393322 57.376101 57.371769 80.074351 105.842367 105.842091 561.799556 561.850426 561.908393 562.110551 562.110352 562.153428 3.611144202269D+03 PT6305.600S Sat Jan 6 05:15:36 2018 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 Cl Cl Cl Cl Cl Cl O O N 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 0.146512 0.146523 0.182238 0.198289 0.138074 0.138159 -0.134439 -0.134477 -0.181610 -0.240770 -0.240878 -0.233601 -0.233520 -0.610569 -0.054796 -0.055049 0.125307 0.125379 -0.383026 -0.364546 -0.385642 -0.396280 -0.381633 -0.360752 -0.359693 -0.709172 0.348667 0.348682 0.241871 0.241886 0.223757 0.223723 0.202713 0.202702 0.202909 0.202904 0.196779 0.196779 0.193246 0.193262 0.197131 0.197133 0.218867 0.213476 0.213485 0.00000 -100.73181 -18.78605 -18.78603 -14.08430 -10.07454 -10.04749 -10.04743 -10.04624 -10.04621 -10.01723 -10.01674 -9.97866 -9.97858 -9.95491 -9.90783 -9.90053 -9.89342 -9.88960 -9.88854 -9.88716 -9.87948 -9.23073 -9.23069 -9.21990 -9.21467 -9.21063 -9.21058 -7.05709 -7.05708 -7.04625 -7.04272 -7.04270 -7.04166 -7.04164 -7.04149 -7.03724 -7.03722 -7.03166 -7.03152 -7.02610 -7.02609 -7.02217 -7.02215 -7.02197 -7.02194 -1.00928 -0.98998 -0.93082 -0.90404 -0.85119 -0.83734 -0.81677 -0.80814 -0.78961 -0.78246 -0.75869 -0.73534 -0.71567 -0.69583 -0.68898 -0.66589 -0.64131 -0.63269 -0.59832 -0.58858 -0.55513 -0.55126 -0.52948 -0.52478 -0.51982 -0.51225 -0.50023 -0.49212 -0.45860 -0.45141 -0.44998 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0.99255 1.09297 0.97931 0.13099 0.41258 0.02242 1.17431 0.81392 0.71978 0.63445 0.91006 0.85773 0.86305 0.15615 0.08885 0.02960 1.17431 0.81392 0.71981 0.63420 0.91050 0.86139 0.85879 0.15789 0.09713 0.01998 1.17454 0.81375 0.71017 0.75851 0.84524 0.88233 0.77258 0.04260 0.08896 0.08171 1.17454 0.81375 0.71020 0.75806 0.84471 0.88329 0.77218 0.04257 0.08843 0.08260 1.17483 0.81351 0.71167 0.88904 0.79134 0.73152 0.87798 0.12140 0.24396 0.13671 1.17441 0.81388 0.73333 0.64090 0.82649 0.84195 0.88308 0.05617 0.14128 -0.10339 1.17441 0.81388 0.73334 0.64078 0.82758 0.84445 0.87951 0.05743 0.14248 -0.10556 1.17454 0.81394 0.79126 0.27394 0.88266 0.74828 0.84999 0.11552 0.16353 0.05794 1.17454 0.81394 0.79131 0.27381 0.88209 0.74894 0.84971 0.11586 0.16240 0.05875 1.17431 0.81420 0.73433 0.65381 0.73498 0.91780 0.98659 0.01804 0.13580 0.21197 1.17429 0.81420 0.72509 0.62198 0.86081 0.86575 0.93536 0.05166 0.11101 0.19993 1.17430 0.81422 0.72240 0.62830 0.85219 0.88320 0.91977 0.04925 0.13241 0.20244 1.17431 0.81421 0.72354 0.62189 0.86231 0.87184 0.91793 0.06033 0.12809 0.21178 1.17431 0.81422 0.72387 0.61896 0.85892 0.87776 0.91534 0.05916 0.13035 0.20289 1.17432 0.81424 0.72488 0.61222 0.86130 0.87360 0.91468 0.04836 0.12985 0.19889 1.17431 0.81428 0.72445 0.60763 0.85599 0.87611 0.91680 0.07210 0.11779 0.19823 1.17426 0.81436 0.72497 0.68437 0.90125 0.88138 0.91621 0.19995 0.16604 0.23247 0.50515 0.13627 0.50517 0.13643 0.50889 0.24509 0.50890 0.24537 0.51257 0.26547 0.51258 0.26578 0.51328 0.28697 0.51326 0.28720 0.51362 0.28771 0.51361 0.28789 0.51359 0.29425 0.51361 0.29409 0.51351 0.29738 0.51351 0.29743 0.51416 0.29040 0.51416 0.29041 0.51134 0.27263 0.51093 0.27903 0.51092 0.27904 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 Cl Cl Cl Cl Cl Cl O O N 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 0.101321 0.101249 0.113678 0.140916 0.084909 0.085289 -0.168803 -0.168863 -0.152555 -0.247907 -0.247925 -0.170398 -0.170336 -0.491965 -0.008098 -0.008303 0.128409 0.128647 -0.381834 -0.360084 -0.378473 -0.386223 -0.375771 -0.352346 -0.357689 -0.695251 0.358571 0.358398 0.246021 0.245733 0.221961 0.221644 0.199754 0.199545 0.198670 0.198491 0.192155 0.192308 0.189115 0.189055 0.195443 0.195436 0.216032 0.210038 0.210037 0.00000 5.74187807e-01 -4.68388747e-01 -9.93012138e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4594 -1.1905 -0.0252 1.8836 -192.3227 -192.5148 -211.4193 5.0066 0.2378 0.4750 6.4295 6.2375 -12.6671 5.0066 0.2378 0.4750 278.9378 -155.9829 -1.0819 71.0294 -88.9765 -1.8652 100.2570 -19.7184 -2.5355 -0.9638 -19207.4150 -2498.7527 -2613.4668 249.5442 7.8387 186.4630 6.0056 7.2616 3.5786 -3566.4822 -3562.9712 -874.1913 1.7479 2.6978 62.3084 0 -3623.1134716 4.54E-9 3.364E-5 4.7802022,4.637443,-9.4176452,3.7222563,0.1767973,0.353135 C01 [X(C17H19Cl6N1O2)] 0.5741878 -0.4683887 -0.0099301 @ -0.000008381 0.000010051 -0.000020007 -0.000009692 0.000016427 0.000019685 -0.000143600 -0.000098518 -0.000002418 0.000031231 -0.000067423 -0.000004544 -0.000005011 0.000012849 -0.000010099 -0.000009739 0.000012177 0.000001547 0.000028551 0.000000500 -0.000059436 0.000023447 0.000000753 0.000057750 -0.000023586 0.000033337 0.000008481 0.000038412 -0.000029459 0.000047480 0.000035540 -0.000025888 -0.000049323 -0.000024463 -0.000011862 0.000021195 -0.000021059 -0.000014902 -0.000026068 0.000168315 0.000228838 0.000007466 -0.000024559 -0.000007255 0.000002341 -0.000024019 0.000011567 -0.000001661 -0.000030648 -0.000030590 0.000059331 -0.000025306 -0.000021993 -0.000052435 -0.000017589 -0.000009789 -0.000002328 0.000018098 0.000006150 -0.000002069 0.000004102 0.000005127 0.000001672 -0.000000107 0.000003868 0.000001043 0.000003709 -0.000000358 0.000000673 -0.000005109 0.000005548 -0.000000108 0.000005064 -0.000001937 -0.000000107 0.000004644 0.000003344 -0.000001754 -0.000003825 -0.000013644 -0.000001679 -0.000004296 -0.000012403 0.000001906 0.000006021 -0.000004608 0.000005783 0.000013166 -0.000010492 0.000001009 0.000008244 -0.000005739 0.000003230 0.000007450 -0.000003522 -0.000002845 -0.000000733 0.000001064 -0.000001809 -0.000001034 -0.000001184 0.000005100 0.000000272 0.000002918 -0.000001466 -0.000000551 0.000000859 -0.000000156 -0.000000264 -0.000001194 0.000003441 -0.000000267 0.000001113 -0.000001237 -0.000001011 0.000004121 -0.000001883 -0.000001388 0.000002057 -0.000000991 0.000001122 0.000003434 0.000000059 0.000000833 0.000001507 0.000000810 -0.000009516 0.000001975 -0.000001156 -0.000001188 0.000000431 0.000000392 -0.000001283 0.000002743 -0.000004812 462.9053999999998 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228954 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H19Cl6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 462.9053999999998 0 1 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31444.inp" -scrdir="/scratch/" chk=000228954-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 000228954 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 35 35 35 35 35 35 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 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 (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| 0.000214 0.000052 0.079135 0.024380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.644699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3578.9181542775 346 772 346 123 123 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 45 45 45 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 0 462.9053999999998 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.714549 0.000000 3.611460 3.610256 0.000000 3.549197 3.549544 2.991403 0.000000 3.404308 5.642263 5.714193 4.384573 0.000000 5.642016 3.404684 5.713834 4.384040 3.542388 0.000000 3.691372 6.360502 5.432299 6.156062 3.813710 5.584344 0.000000 6.358043 3.692391 5.434949 6.154188 5.575445 3.806204 4.691610 0.000000 4.847815 4.850284 5.197013 5.932936 4.214021 4.216901 2.364474 2.364503 0.000000 2.869209 4.144738 3.050804 4.160758 3.847115 4.511300 2.503638 3.689982 2.382936 0.000000 4.145170 2.869023 3.051891 4.161114 4.509786 3.846446 3.689970 2.503956 2.383173 1.565972 0.000000 1.826898 4.050211 2.878795 2.882811 2.923376 4.080087 3.284672 4.636809 3.500802 1.578860 2.464387 0.000000 4.050104 1.826982 2.878442 2.882693 4.079710 2.923351 4.639507 3.283548 3.502314 2.464449 1.578880 2.286456 0.000000 2.894616 2.894554 1.862169 1.843907 4.028061 4.027946 4.688152 4.687487 4.327634 2.420287 2.420813 1.577319 1.577215 0.000000 2.860029 3.995176 4.108623 3.133799 1.768465 2.819714 3.589984 4.384868 3.404744 2.521995 2.913348 1.536007 2.339088 2.372071 0.000000 3.995123 2.860231 4.108545 3.133568 2.819646 1.768378 4.391395 3.584320 3.406141 2.914583 2.521410 2.339538 1.535909 2.372098 1.361590 0.000000 3.619811 5.167429 4.584732 5.402524 3.687905 4.694558 1.250738 3.566161 1.415515 1.536428 2.466560 2.625995 3.512568 3.796238 2.941168 3.448793 0.000000 5.165685 3.621211 4.586236 5.401833 4.689181 3.685646 3.566215 1.250697 1.415624 2.466529 1.536711 3.510739 2.626095 3.796073 3.444815 2.938813 2.377308 0.000000 6.031465 6.035757 6.674190 7.254463 4.848534 4.853059 2.939846 2.941139 1.477262 3.808742 3.809358 4.826003 4.828243 5.742650 4.476499 4.478381 2.540618 2.541475 0.000000 6.348305 6.364019 7.402596 7.365932 4.305555 4.320964 3.619577 3.632539 2.504482 4.582556 4.586970 5.175055 5.182710 6.137286 4.377906 4.383694 3.370949 3.378452 1.545735 0.000000 7.756656 7.777116 8.920754 8.883812 5.564704 5.583414 4.764759 4.783068 3.873145 6.055146 6.060806 6.689263 6.698706 7.681821 5.867829 5.874605 4.737684 4.747370 2.560231 1.544544 0.000000 8.413068 8.441834 9.826117 9.343204 5.714983 5.741993 5.811742 5.835512 5.070339 7.058145 7.065903 7.410893 7.423817 8.390968 6.343245 6.352538 5.829453 5.841969 3.941047 2.566080 1.545553 0.000000 9.863949 9.896800 11.318492 10.887968 7.184384 7.213118 7.080076 7.107917 6.419003 8.499442 8.508278 8.919539 8.933952 9.921315 7.880586 7.890594 7.198713 7.213026 5.144187 3.955440 2.583986 1.545272 0.000000 10.694680 10.733239 12.309677 11.547333 7.733949 7.767543 8.231623 8.262260 7.647242 9.586842 9.596957 9.809007 9.825643 10.783776 8.625706 8.637211 8.361072 8.376885 6.484159 5.142886 3.963191 2.576935 1.545511 0.000000 12.149091 12.191153 13.778561 13.087367 9.242465 9.277324 9.531964 9.566026 8.985312 11.003914 11.014988 11.294769 11.312706 12.289785 10.146882 10.159015 9.721107 9.738507 7.728813 6.498549 5.168685 3.963639 2.584744 1.545916 0.000000 13.077787 13.123379 14.818260 13.869276 10.001228 10.038588 10.721824 10.757006 10.221838 12.130820 12.142598 12.271841 12.291070 13.237395 11.029131 11.042073 10.910391 10.928450 9.046305 7.717415 6.505144 5.151637 3.961506 2.574756 1.544272 0.000000 2.923252 4.743384 2.787974 4.570774 4.726679 5.567636 2.845580 4.424856 3.152825 1.100775 2.244919 2.202039 3.230214 2.841657 3.474649 3.924467 2.181820 3.252210 4.514915 5.470920 6.876012 7.967909 9.361847 10.505280 11.886680 13.053930 0.000000 4.745629 2.922219 2.791073 4.572603 5.566752 4.725318 4.422747 2.847368 3.152133 2.244786 1.100753 3.231325 2.202109 2.843542 3.923919 3.474073 3.250814 2.182362 4.514633 5.475887 6.882867 7.977901 9.373536 10.518997 11.901908 13.070353 2.444283 0.000000 6.909074 6.118716 7.077412 7.834442 5.798016 5.219953 3.904401 2.600672 2.091005 4.433742 4.102103 5.571141 5.188377 6.277154 5.257116 5.018886 3.364151 2.649489 1.104494 2.191195 2.822622 4.257739 5.300977 6.699299 7.850565 9.216589 5.076908 4.620042 0.000000 6.120211 6.911791 7.075833 7.838179 5.227809 5.808477 2.604214 3.901804 2.091031 4.102493 4.432625 5.190668 5.574225 6.279042 5.024827 5.264231 2.651229 3.362501 1.104552 2.190564 2.817161 4.253066 5.293282 6.692310 7.841295 9.208149 4.619499 5.072099 1.803568 0.000000 5.666548 6.520698 7.223757 6.962137 3.438354 4.275782 3.154933 4.292205 2.740133 4.367942 4.681572 4.713462 5.136207 5.856060 3.851763 4.161573 3.143544 3.765274 2.176312 1.107232 2.181483 2.801058 4.244243 5.262101 6.675284 7.793793 5.264986 5.669500 3.097061 2.525776 0.000000 6.509328 5.691261 7.233240 6.966964 4.254670 3.452870 4.284491 3.175749 2.745031 4.684176 4.380863 5.133243 4.728164 5.862720 4.155844 3.859433 3.763548 3.158618 2.176716 1.107237 2.181830 2.802057 4.246691 5.264776 6.679282 7.797580 5.672672 5.280207 2.523545 3.097051 1.784176 0.000000 8.483577 7.880704 9.262986 9.400154 6.428668 5.935129 5.425206 4.610232 4.166299 6.494802 6.281768 7.275271 6.998717 8.124722 6.511423 6.328715 5.245643 4.834769 2.792134 2.183839 1.109766 2.180261 2.816143 4.255521 5.293962 6.692724 7.285133 6.986421 2.599917 3.151133 3.098367 2.535070 0.000000 7.856319 8.496666 9.254505 9.395727 5.920980 6.446921 4.587201 5.436987 4.162061 6.270077 6.493468 6.985242 7.278957 8.118959 6.321413 6.516131 4.820306 5.249208 2.790894 2.183398 1.109791 2.180089 2.813947 4.253586 5.290364 6.689699 6.972075 7.283245 3.157446 2.592430 2.534343 3.098309 1.779511 0.000000 8.530674 7.944245 9.696841 9.026852 5.668747 5.113964 6.245158 5.562510 5.191985 7.122169 6.932118 7.377545 7.110536 8.188479 6.186186 5.997378 6.062760 5.716584 4.227917 2.790301 2.178975 1.109823 2.179578 2.804170 4.249109 5.265561 8.106148 7.844151 4.439153 4.783498 3.124422 2.568062 2.532153 3.094402 0.000000 7.905047 8.551430 9.685584 9.018587 5.083089 5.695488 5.531817 6.261457 5.186238 6.915314 7.121310 7.088859 7.382761 8.179352 5.982588 6.190920 5.696827 6.068003 4.225461 2.787786 2.178742 1.109828 2.179441 2.803642 4.247511 5.264197 7.823789 8.106489 4.785317 4.434906 2.564251 3.121896 3.094345 2.533208 1.776153 0.000000 9.947109 10.475894 11.588188 11.313893 7.467610 7.903981 6.966463 7.567510 6.601909 8.658650 8.826335 9.148229 9.381321 10.268110 8.228188 8.383328 7.258070 7.557201 5.267109 4.249798 2.815491 2.181380 1.110127 2.180367 2.813779 4.252159 9.437500 9.676020 5.490588 5.181532 4.439969 4.786224 3.143582 2.589270 3.095997 2.535498 0.000000 10.451924 9.986792 11.598230 11.320999 7.878511 7.496073 7.546175 7.000627 6.607080 8.825427 8.674994 9.374357 9.169130 10.275962 8.377952 8.241899 7.549431 7.278592 5.269742 4.252029 2.816238 2.181639 1.110110 2.180432 2.815398 4.253084 9.673604 9.457902 5.192235 5.483619 4.786019 4.445255 2.592497 3.141176 2.535808 3.096078 1.776824 0.000000 10.786011 10.344537 12.204857 11.291301 7.698749 7.314003 8.541707 8.069802 7.726694 9.632331 9.496994 9.782231 9.589320 10.625239 8.509391 8.377826 8.523745 8.288037 6.660795 5.256941 4.249328 2.805306 2.180462 1.110223 2.179426 2.799705 10.608738 10.415939 6.814313 7.039849 5.439912 5.142521 4.444851 4.786137 2.574533 3.127707 3.095931 2.535052 0.000000 10.295341 10.814847 12.192939 11.281398 7.275087 7.728630 8.032550 8.564207 7.720428 9.477655 9.633210 9.563358 9.789857 10.615098 8.359376 8.514291 8.264941 8.531696 6.657204 5.253312 4.247613 2.803429 2.180324 1.110212 2.179399 2.800050 10.391935 10.612251 7.042948 6.806030 5.136092 5.437770 4.786313 4.442828 3.125543 2.571920 2.536086 3.095868 1.775915 0.000000 12.632277 12.266492 14.011003 13.451568 9.792869 9.500921 9.883856 9.488423 9.121915 11.258992 11.145964 11.658700 11.501202 12.579546 10.539278 10.435975 9.984718 9.788824 7.813993 6.684222 5.289181 4.252648 2.812223 2.178972 1.109227 2.182179 12.135056 11.970237 7.778757 7.971711 7.033008 6.808649 5.179224 5.471474 4.443324 4.783096 3.135581 2.586783 2.533753 3.093671 0.000000 12.216210 12.665392 14.000676 13.443128 9.463464 9.823349 9.447752 9.912264 9.116810 11.127138 11.262298 11.475775 11.668831 12.570962 10.418525 10.545704 9.765004 9.996014 7.811210 6.681538 5.288083 4.251515 2.812392 2.178845 1.109229 2.182168 11.946245 12.141498 7.980030 7.766464 6.800957 7.034269 5.475280 5.174406 4.783509 4.439801 2.585195 3.138501 3.093605 2.533203 1.774908 0.000000 14.101015 14.148543 15.841820 14.953752 11.067723 11.105707 11.638232 11.675360 11.152484 13.115020 13.127344 13.306719 13.326674 14.287412 12.090039 12.103326 11.857475 11.876447 9.922770 8.653920 7.364349 6.094292 4.783104 3.538968 2.205067 1.105575 14.016559 14.033842 10.043570 10.033835 8.768062 8.772611 7.476777 7.472851 6.257663 6.255694 4.942582 4.944292 3.816868 3.816763 2.531162 2.530713 0.000000 12.791976 13.229688 14.761004 13.688986 9.690668 10.048673 10.606216 11.027709 10.314165 12.083399 12.210162 12.116032 12.302410 13.140426 10.862360 10.986580 10.874576 11.085543 9.207006 7.828952 6.717213 5.305916 4.282001 2.839993 2.197736 1.106419 13.000947 13.183930 9.503792 9.325358 7.747774 7.953916 7.074713 6.844094 5.481939 5.183670 4.473261 4.815168 3.160465 2.611763 3.108073 2.547868 1.787403 0.000000 13.193172 12.846847 14.771720 13.698330 10.015512 9.732747 10.999491 10.646684 10.319389 12.206449 12.103070 12.291369 12.143443 13.149605 10.979877 10.881597 11.074208 10.898656 9.209971 7.831938 6.718625 5.307494 4.282322 2.840707 2.197770 1.106435 13.176455 13.026164 9.334910 9.498529 7.954229 7.754629 6.847187 7.073163 5.186700 5.483093 4.814612 4.473275 2.612175 3.162131 2.547433 3.108083 1.787366 1.785798 0.000000 C17H19Cl6NO2 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 0 462.9053999999998 AuxInfo=1/0/N:26,25,24,23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26)/CRV:11.3,12.3,13.3,14.3,25.1,26.1/rA:45ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s23;s24;s25;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503922 0.0632641 0.0622631 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= 23871 NPrTT= 114123 LenC2= 17522 LenP2D= 50505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 9.98D-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= 300 300 300 300 301 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -3622.60751750388 -3621.20301414685 1.404503357032 -3622.40099994208 -1.197985795236 -3622.99455497476 -0.593555032675 -3623.00916313278 -0.014608158024 -3623.11064494901 -0.101481816227 -3623.11218889355 -0.001543944541 -3623.11300645747 -0.000817563922 -3623.11303221973 -0.000025762254 -3623.11304052323 -0.000008303505 -3623.11346143663 -0.000420913402 -3623.11346390163 -0.000002464992 -3623.11346203665 0.000001864980 -3623.11346630782 -0.000004271172 -3623.11346643733 -0.000000129517 -3623.11346644235 -0.000000005010 -3623.11346644296 -0.000000000618 -3623.11346644292 0.000000000041 -3623.11346644312 -0.000000000194 -3623.11346644308 0.000000000040 -3623.11346644 20 3.611144286135e+03 -1.572374838695e+04 4.910572480098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382504 IEndB= 382504 NGot= 402653184 MDV= 402407383 LenX= 402407383 LenY= 402287226 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652384 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= 620000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 4.79D+02 9.78D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 2.55D+02 3.53D+00. 135 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 1.51D+00 2.33D-01. 135 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 2.06D-03 5.06D-03. 95 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 1.02D-06 1.26D-04. 27 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 2.09D-10 1.70D-06. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 4.92D-14 1.89D-08. 1 vectors produced by pass 7 Test12= 2.74D-14 1.00D-09 XBig12= 1.54D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 666 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.447 -0.480 242.671 8.387 1.124 204.604 397.918 -1.659 544.505 20.236 5.997 353.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9347.900S Sat Jan 6 05:54:54 2018 -100.75208 -100.75206 -100.74113 -100.73598 -100.73183 -100.73181 -18.78606 -18.78602 -14.08430 -10.07454 -10.04750 -10.04743 -10.04624 -10.04621 -10.01721 -10.01672 -9.97865 -9.97857 -9.95492 -9.90784 -9.90054 -9.89343 -9.88960 -9.88855 -9.88717 -9.87948 -9.23072 -9.23068 -9.21990 -9.21467 -9.21063 -9.21057 -7.05709 -7.05707 -7.04625 -7.04272 -7.04269 -7.04166 -7.04163 -7.04149 -7.03724 -7.03721 -7.03166 -7.03152 -7.02610 -7.02609 -7.02217 -7.02214 -7.02197 -7.02194 -1.00928 -0.98998 -0.93081 -0.90404 -0.85119 -0.83734 -0.81677 -0.80814 -0.78961 -0.78246 -0.75869 -0.73534 -0.71567 -0.69583 -0.68898 -0.66589 -0.64131 -0.63269 -0.59832 -0.58858 -0.55513 -0.55126 -0.52948 -0.52477 -0.51982 -0.51225 -0.50022 -0.49211 -0.45860 -0.45141 -0.44998 -0.44302 -0.43301 -0.43027 -0.42503 -0.41527 -0.40825 -0.40566 -0.40079 -0.40014 -0.38667 -0.38450 -0.38404 -0.37865 -0.37457 -0.36455 -0.35436 -0.35156 -0.34954 -0.33093 -0.33021 -0.32242 -0.32140 -0.32022 -0.31198 -0.30853 -0.30484 -0.29888 -0.29769 -0.29698 -0.29533 -0.29314 -0.28872 -0.28737 -0.28579 -0.28273 -0.28174 -0.27551 -0.27437 -0.26034 -0.25831 -0.25038 -0.23834 -0.10919 -0.10221 -0.08988 -0.07385 -0.06159 -0.04887 -0.02971 -0.02030 -0.01929 0.04921 0.05335 0.06428 0.07237 0.08012 0.08549 0.09095 0.09459 0.10488 0.10519 0.11434 0.11591 0.12301 0.13246 0.13260 0.14333 0.14714 0.14929 0.15300 0.16138 0.16383 0.16588 0.17065 0.17428 0.17764 0.18141 0.18269 0.18667 0.19211 0.20067 0.20581 0.21341 0.21390 0.21720 0.22262 0.23214 0.23767 0.24274 0.24751 0.25287 0.25691 0.27043 0.27407 0.27822 0.27987 0.29210 0.29544 0.30222 0.30235 0.30970 0.31024 0.31410 0.32472 0.33318 0.33795 0.33952 0.34819 0.35243 0.36434 0.36743 0.37532 0.38034 0.38250 0.38321 0.39417 0.39854 0.40640 0.41500 0.42459 0.42869 0.43057 0.44260 0.45029 0.45868 0.46154 0.46686 0.46792 0.48808 0.48841 0.49342 0.49904 0.50057 0.51374 0.51858 0.52388 0.52413 0.53862 0.56242 0.56877 0.58302 0.58739 0.58862 0.60020 0.60945 0.62284 0.64568 0.64599 0.66083 0.66575 0.67294 0.68488 0.69594 0.69611 0.71717 0.72168 0.72931 0.72998 0.73905 0.75156 0.75736 0.75794 0.76714 0.79484 0.79933 0.80023 0.82072 0.83512 0.85607 0.87042 0.87843 0.88936 0.89456 0.92521 0.94032 0.95657 0.96217 0.97567 0.97939 0.98903 0.98963 0.99191 1.00099 1.00640 1.00983 1.02159 1.03539 1.04580 1.04854 1.05518 1.08432 1.09900 1.11003 1.11146 1.12126 1.13865 1.14694 1.16154 1.16450 1.16610 1.17901 1.18408 1.19543 1.24384 1.26765 1.30914 1.31554 1.34691 1.34761 1.39286 1.47771 1.47845 1.55008 1.68096 1.71485 5.80682 5.82437 5.83947 5.84245 5.85018 5.86219 5.86422 5.86491 5.86936 5.87887 5.88379 5.89341 5.90523 5.90646 5.91654 5.92788 5.93447 5.93841 8.67776 8.71764 8.76563 8.91151 8.92164 8.94474 22.28201 22.44101 22.44724 22.47270 22.48664 22.53812 22.56028 22.57620 22.58689 22.60417 22.61101 22.64208 22.64299 22.66568 22.67236 22.67916 22.68531 31.46896 41.52050 41.53755 217.56422 217.60683 217.66549 217.84036 217.84545 217.88105 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 Cl Cl Cl Cl Cl Cl O O N 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 0.101324 0.101217 0.113680 0.140910 0.084943 0.085137 -0.168841 -0.168847 -0.152653 -0.247929 -0.247943 -0.170347 -0.170330 -0.491947 -0.008236 -0.008027 0.128512 0.128662 -0.381804 -0.360146 -0.378517 -0.386239 -0.375818 -0.352368 -0.357727 -0.695255 0.358561 0.358397 0.246033 0.245718 0.221985 0.221645 0.199773 0.199560 0.198682 0.198504 0.192172 0.192327 0.189129 0.189070 0.195462 0.195449 0.216034 0.210047 0.210040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C C C C C 0.101324 0.101217 0.113680 0.140910 0.084943 0.085137 -0.168841 -0.168847 -0.152653 0.110633 0.110454 -0.170347 -0.170330 -0.491947 -0.008236 -0.008027 0.128512 0.128662 0.109948 0.083484 0.020815 0.010947 0.008681 0.025831 0.033184 -0.059133 0.00000 -5.83740356e-01 -1.53985952e-02 4.56580368e-01 2.84447336e+02 -4.79937130e-01 2.42670865e+02 8.38747801e+00 1.12447623e+00 2.04603744e+02 0.0017 0.0023 0.0030 1.9534 3.0826 5.0927 13.7638 17.7577 34.9956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3021 17.5804 34.7755 42.5348 55.9872 58.0801 78.3452 87.0753 90.0145 96.7933 98.3202 115.2432 117.1337 127.6741 135.9728 139.9364 145.4683 148.0442 153.5101 159.0551 165.4045 177.7434 216.1281 227.7920 232.9390 264.4885 269.9473 279.6502 304.8791 312.3464 340.6871 349.0467 354.9326 359.1138 419.2551 445.0692 458.1902 476.0644 518.7948 558.1271 589.0491 602.9235 616.2547 621.2467 673.1314 691.8918 717.2926 721.8503 730.9457 750.8400 772.6570 785.8016 789.0564 834.9818 848.3674 851.5833 877.9400 889.7007 930.1218 960.2677 962.8239 990.2174 998.1624 1005.3219 1014.0260 1025.3396 1043.5381 1047.6380 1055.3943 1060.6562 1075.7399 1078.0135 1081.5975 1086.0156 1122.4821 1131.4574 1147.2027 1185.1859 1202.8410 1215.2458 1224.0538 1233.0949 1248.6543 1257.5030 1265.6771 1267.1656 1278.0971 1284.7380 1294.9873 1298.2113 1305.3451 1324.0949 1339.3868 1340.6409 1355.9866 1359.1836 1373.0018 1391.0536 1448.2981 1461.2530 1461.6857 1466.2844 1470.9305 1477.8020 1478.4087 1484.5063 1488.2729 1597.9925 1633.0962 1695.8778 2952.1163 2953.7745 2957.3312 2963.8844 2969.5702 2972.6601 2986.8405 2987.5936 2995.5536 3007.3382 3019.8363 3023.2921 3038.2533 3051.0190 3069.5558 3071.7994 3078.8828 3088.4259 3090.4855 8.1710 6.6191 1.8828 2.9802 5.2802 7.2589 10.2044 3.0665 3.0810 8.4866 3.0350 8.9251 12.4740 11.7683 2.0447 10.0126 2.2960 13.4431 33.9921 5.2691 19.9780 16.7148 11.3158 5.5856 1.1226 10.7405 5.1944 3.9843 4.6162 12.8039 26.6004 19.0720 7.7272 11.0424 4.4827 3.6722 7.2161 4.1861 6.5716 7.4678 9.6897 8.0257 11.8731 12.0482 6.7297 6.7524 3.6321 1.0816 1.0930 1.2279 7.7199 1.6002 3.3559 7.1173 1.5172 8.4161 3.7191 1.8955 1.4753 3.8441 3.5149 4.5124 1.7746 4.9133 4.0882 1.6832 7.3345 3.1962 3.9899 3.2539 3.7476 2.4633 2.2688 4.4366 2.8093 3.1939 4.0259 1.9107 1.8287 1.7477 1.2755 1.4276 1.4856 1.5594 1.6842 1.2905 1.2621 1.0269 1.0846 1.1278 1.3683 3.6415 1.4244 1.4622 1.6173 1.6086 1.4971 1.2178 1.0933 1.0732 1.0729 1.0699 1.0791 1.0751 1.0473 1.0882 1.0922 12.0233 12.4495 11.5012 1.0590 1.0590 1.0592 1.0591 1.0588 1.0364 1.0590 1.0971 1.0994 1.1023 1.0580 1.1042 1.1046 1.1045 1.1007 1.0993 1.0854 1.0860 1.1065 0.0007 0.0012 0.0013 0.0032 0.0098 0.0144 0.0369 0.0137 0.0147 0.0468 0.0173 0.0698 0.1008 0.1130 0.0223 0.1155 0.0286 0.1736 0.4720 0.0785 0.3220 0.3111 0.3114 0.1708 0.0359 0.4427 0.2230 0.1836 0.2528 0.7360 1.8191 1.3690 0.5735 0.8390 0.4642 0.4286 0.8926 0.5590 1.0421 1.3706 1.9809 1.7189 2.6567 2.7397 1.7966 1.9045 1.1010 0.3321 0.3441 0.4079 2.7154 0.5822 1.2311 2.9236 0.6434 3.5959 1.6890 0.8840 0.7520 2.0885 1.9198 2.6069 1.0417 2.9257 2.4768 1.0426 4.7059 2.0668 2.6184 2.1568 2.5552 1.6866 1.5638 3.0830 2.0855 2.4090 3.1217 1.5813 1.5589 1.5207 1.1260 1.2790 1.3647 1.4529 1.5896 1.2209 1.2147 0.9986 1.0716 1.1199 1.3737 3.7616 1.5056 1.5483 1.7521 1.7508 1.6629 1.3884 1.3511 1.3502 1.3505 1.3553 1.3756 1.3833 1.3487 1.4129 1.4254 18.0893 19.5626 19.4886 5.4378 5.4437 5.4579 5.4818 5.5011 5.3961 5.5662 5.7697 5.8125 5.8738 5.6844 5.9466 6.0078 6.0578 6.1106 6.1116 6.0619 6.1029 6.2268 0.0014 0.0382 0.0054 0.0074 0.1461 0.2470 0.1895 0.0011 0.0278 0.1222 0.0590 0.0448 6.1342 0.0009 0.0020 0.4332 0.0070 0.2216 0.0025 0.3526 0.0059 2.7866 0.0270 0.4167 0.0059 0.1144 0.5321 2.6498 2.3352 0.6671 0.0004 1.4833 10.0165 5.1069 7.1237 6.2282 0.3067 5.1115 35.0606 0.7877 1.3156 4.4487 36.8613 12.8715 41.4091 10.8457 7.4402 9.6987 1.2576 17.1815 70.2932 7.4837 1.9711 45.2490 9.4360 3.8574 0.1794 6.0001 2.6200 0.8997 13.3883 0.9428 0.1490 2.3245 0.3030 8.0755 45.4406 3.5995 33.0526 17.8849 26.3854 0.1716 0.9063 10.6994 12.5413 88.5879 1.0552 12.0239 1.6552 22.0616 8.5496 29.5273 12.1393 43.1621 8.9018 0.0518 4.5948 0.8253 0.4533 0.1122 8.1346 159.2621 33.0457 20.9497 2.0546 0.9810 18.2828 11.2441 17.2418 0.0951 0.3290 0.8308 1.7115 4.3214 11.1050 3.4014 31.5213 50.9703 440.9637 33.2200 0.0786 1.6753 0.1154 16.6661 146.2897 37.2629 28.3782 0.0862 0.3241 1.0786 27.6960 0.0245 61.4971 71.6765 93.6300 55.9445 0.0241 1.7576 9.0467 17 17 17 17 17 17 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