Gaussian 09 GINC-KIMIK2079 CBGUSER 000181374 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.1401999999997 0 1 AuxInfo=1/0/N:9,10,12,7,11,8,17,19,18,20,21,23,22,24,16,5,14,15,25,26,6,13,1,2,4,3/E:(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s8s9;s5;s11;s3;s13;s13;s4s12;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23723.inp" -scrdir="/scratch/" chk=000181374.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181374 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 13 16 6 7 11 27 8 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 16 39 40 14 15 41 17 19 18 20 42 21 43 22 44 23 45 24 46 25 47 26 48 25 49 26 50 1.727 1.7273 1.4584 1.4451 1.21 1.5479 1.5403 1.5386 1.1176 1.5339 1.1096 1.5337 1.1073 1.1063 1.5314 1.1081 1.1063 1.5346 1.1062 1.1072 1.1066 1.1072 1.5311 1.1097 1.1121 1.5118 1.108 1.112 1.5169 1.5166 1.1167 1.4013 1.4033 1.4033 1.402 1.1031 1.3983 1.0893 1.3969 1.0894 1.396 1.0928 1.3971 1.0938 1.3962 1.0895 1.397 1.0896 1.3974 1.0896 1.3963 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 6 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 5 5 5 12 12 37 11 11 11 16 16 39 3 3 3 14 14 15 13 13 17 13 13 18 4 4 12 14 14 21 15 15 22 14 14 23 15 15 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22 3 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 7 11 27 11 27 27 5 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 16 39 40 39 40 40 14 15 41 15 41 41 17 19 19 18 20 20 12 42 42 21 43 43 22 44 44 23 45 45 24 46 46 25 47 47 26 48 48 25 49 49 26 50 50 21 23 23 22 24 24 115.5857 109.2553 109.8862 107.6688 111.6139 109.33 109.0003 103.3051 107.7836 109.5877 112.6475 111.5243 111.5725 111.6141 109.962 109.6113 109.8685 109.9045 105.7111 110.9499 109.2275 110.0639 110.5038 110.6245 105.3178 111.2012 109.8638 109.9252 109.9423 109.7822 105.9939 111.1236 109.765 110.0048 110.0056 109.9069 105.9034 112.5768 110.8428 109.0464 109.4528 109.3383 105.3184 112.2373 110.1989 110.207 110.3371 108.3054 105.3097 109.3939 105.743 108.8811 110.705 111.474 110.4614 120.1604 119.6941 120.1441 119.2311 120.5951 120.1737 123.7137 121.3353 114.9453 120.1527 120.4872 119.3601 120.1379 120.3292 119.532 120.2994 119.1121 120.587 120.23 119.3653 120.4037 118.6795 120.6738 120.6468 118.6852 120.6876 120.6271 118.5643 120.7826 120.6528 118.631 120.7052 120.6637 118.9125 118.9276 122.1599 118.8987 118.9593 122.142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 6 7 7 7 27 27 27 3 3 3 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 5 37 37 37 38 38 38 11 11 39 39 40 40 3 3 15 15 41 41 3 3 14 14 41 41 13 13 19 19 13 13 17 17 13 13 20 20 13 13 18 18 14 14 43 43 15 15 44 44 14 14 45 45 15 15 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 8 28 14 15 41 3 8 28 3 8 28 3 8 28 9 29 30 9 29 30 9 29 30 12 37 38 12 37 38 12 37 38 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 39 40 16 39 40 16 39 40 4 42 4 42 4 42 17 19 17 19 17 19 18 20 18 20 18 20 21 43 21 43 23 45 23 45 22 44 22 44 24 46 24 46 25 47 25 47 26 48 26 48 25 49 25 49 26 50 26 50 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 22 148.2548 -92.3132 29.2866 90.296 -150.4508 -31.748 171.2558 55.2324 -71.1251 -65.9737 178.0029 51.6454 52.6191 -63.4043 170.2382 -55.7501 66.4479 -177.7507 -177.4833 -55.2852 60.5162 61.8463 -175.9556 -60.1542 165.3875 -71.6409 43.8577 -73.2446 49.7269 165.2256 47.6182 170.5898 -73.9115 -168.6033 -46.5468 68.6191 -55.2933 66.7632 -178.0709 71.0383 -166.9052 -51.7393 57.1339 179.0797 -64.6516 -65.1179 56.828 173.0966 178.9654 -59.0888 57.1798 54.7223 176.6291 -67.2232 -66.587 55.3198 171.4675 177.175 -60.9182 55.2295 -55.9659 -177.7326 66.0365 -177.8662 60.3671 -55.8637 65.9028 -55.8639 -172.0948 168.9178 -67.6814 48.1168 45.1716 168.5724 -75.6293 -69.7186 53.6822 169.4805 -19.0271 161.8355 -142.3503 38.5123 102.8645 -76.2728 -141.7609 38.662 102.0993 -77.4778 -21.2868 159.1361 166.7609 -13.3539 -74.8556 105.0297 49.1128 -131.0019 -179.5853 0.3659 -0.01 179.9411 179.7047 -0.7314 0.1275 179.6913 179.9689 0.3254 0.0832 -179.5603 179.9509 0.3312 -0.1649 -179.7846 -0.0802 179.8891 179.968 -0.0627 0.0227 -179.9578 179.6691 -0.3114 -0.1498 -179.9423 -179.7071 0.5003 0.1375 -179.9385 179.7531 -0.3228 -179.8709 0.0565 0.1598 -179.9128 179.9661 -0.0493 -0.0535 179.9312 179.9858 0.0584 -0.2214 179.8512 179.954 -0.0307 0.0299 -179.9548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18808 LenP2D= 57216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.53D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00242 0.00346 0.00391 0.00428 0.00479 0.00502 0.00593 0.00952 0.01006 0.01468 0.01517 0.01839 0.01955 0.01997 0.02037 0.02091 0.02092 0.02095 0.02099 0.02115 0.02124 0.02129 0.02131 0.02132 0.02132 0.02133 0.02135 0.02137 0.02150 0.03466 0.03562 0.03636 0.03710 0.04052 0.04281 0.04542 0.04699 0.04789 0.04838 0.04859 0.04957 0.05165 0.05496 0.05608 0.06005 0.06116 0.06395 0.06822 0.07607 0.08023 0.08027 0.08111 0.08351 0.08577 0.08791 0.08932 0.09748 0.10533 0.12028 0.12427 0.13301 0.13604 0.15229 0.15849 0.15937 0.15988 0.15998 0.16000 0.16003 0.16004 0.16014 0.16036 0.16836 0.17843 0.18548 0.20060 0.20784 0.21726 0.21990 0.22010 0.22055 0.22217 0.22674 0.23026 0.23602 0.24073 0.24730 0.24985 0.25007 0.26338 0.26721 0.27330 0.27661 0.27916 0.28309 0.28972 0.29148 0.29294 0.29714 0.29917 0.31049 0.31593 0.31875 0.31959 0.32422 0.32547 0.32668 0.32700 0.32806 0.32830 0.32842 0.32899 0.32912 0.32925 0.32972 0.32993 0.33026 0.33093 0.33491 0.34209 0.34501 0.34851 0.34861 0.34873 0.34888 0.34902 0.34927 0.36536 0.37757 0.39992 0.41793 0.41852 0.41877 0.42288 0.45394 0.45422 0.45734 0.46023 0.46122 0.46237 0.46418 0.48529 0.96448 RFO step: Lambda=-4.14745638D-08. 1 2 0.00167941 0.00000094 0.00000051 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 3.44851 3.45252 2.81296 2.78809 2.37041 2.93203 2.93810 2.92578 2.10180 2.91055 2.10255 2.92149 2.09965 2.09248 2.92302 2.09445 2.08876 2.91985 2.09205 2.09669 2.09109 2.09722 2.90843 2.09518 2.08875 2.86970 2.10120 2.10145 2.89301 2.89520 2.10504 2.67292 2.68070 2.67932 2.67362 2.12080 2.67439 2.07323 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0.00018 0.00024 0.00012 0.00012 0.00018 -0.00016 -0.00016 -0.00013 -0.00012 -0.00012 -0.00009 -0.00013 -0.00013 -0.00010 0.00005 0.00011 0.00005 0.00007 0.00012 0.00007 -0.00001 0.00004 -0.00001 -0.00015 -0.00047 -0.00032 -0.00003 -0.00035 -0.00020 -0.00014 -0.00046 -0.00031 0.00105 0.00102 0.00128 0.00124 0.00126 0.00122 -0.00139 -0.00092 -0.00129 -0.00081 -0.00121 -0.00074 -0.00123 -0.00124 -0.00109 -0.00110 -0.00123 -0.00124 0.00059 0.00077 0.00013 0.00031 -0.00057 -0.00057 -0.00011 -0.00011 -0.00013 -0.00016 -0.00012 -0.00015 0.00019 0.00030 0.00018 0.00029 -0.00003 -0.00002 -0.00021 -0.00019 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00005 0.00000 0.00005 -0.00010 -0.00010 -0.00021 -0.00021 -0.00009 -0.00008 -0.00010 -0.00010 0.00003 0.00010 0.00002 0.00010 0.00010 0.00010 0.00005 0.00005 0.00003 -0.00004 0.00003 -0.00004 3.44841 3.45244 2.81301 2.78795 2.37051 2.93197 2.93809 2.92578 2.10180 2.91059 2.10254 2.92149 2.09966 2.09247 2.92300 2.09447 2.08876 2.91988 2.09204 2.09668 2.09109 2.09722 2.90846 2.09519 2.08871 2.86971 2.10122 2.10140 2.89304 2.89526 2.10503 2.67296 2.68067 2.67934 2.67361 2.12082 2.67435 2.07324 2.66684 2.07151 2.66390 2.07013 2.67254 2.06452 2.65757 2.06671 2.66191 2.06681 2.66644 2.06713 2.65756 2.06725 2.01733 1.91280 1.93424 1.86098 1.96189 1.89230 1.89832 1.89845 1.88397 1.90767 1.96333 1.89822 1.91160 1.96529 1.89904 1.91730 1.90702 1.91308 1.85899 1.94810 1.88696 1.90575 1.91653 1.93498 1.86920 1.93554 1.91971 1.90863 1.92662 1.90676 1.86514 1.93403 1.91626 1.91235 1.93049 1.90736 1.86190 1.98999 1.91601 1.90388 1.90068 1.88842 1.86028 1.99581 1.94079 1.95317 1.87749 1.85826 1.82825 1.94862 1.86851 1.89968 1.97030 1.88337 1.89179 2.10729 2.09946 2.07631 2.08594 2.11912 2.07779 2.18110 2.10145 2.00061 2.11290 2.09195 2.07832 2.11169 2.09432 2.07714 2.10997 2.08228 2.09093 2.10655 2.07579 2.10084 2.06769 2.11221 2.10328 2.06996 2.10941 2.10382 2.07155 2.11143 2.10021 2.07477 2.10727 2.10114 2.07842 2.07682 2.12794 2.07753 2.08006 2.12559 2.05712 -2.09105 -0.01313 1.17234 -2.94625 -0.90484 3.02846 0.94225 -1.17854 -1.07947 3.11750 0.99671 0.98377 -1.10245 3.05995 -0.95146 1.16538 -3.08897 -3.11057 -0.99373 1.03510 1.07348 -3.09287 -1.06403 2.97445 -1.17091 0.86152 -1.16161 0.97621 3.00864 0.93404 3.07186 -1.17889 -3.06186 -0.95217 1.07579 -0.96724 1.14244 -3.11278 1.14591 -3.02759 -0.99963 0.97856 3.11470 -1.12530 -1.13373 1.00241 3.04560 3.11844 -1.02860 1.01458 0.96583 3.10350 -1.14025 -1.12653 1.01115 3.05058 3.09461 -1.05090 0.98854 -0.96670 -3.09607 1.14234 -3.09882 1.05499 -0.98979 1.13826 -0.99111 -3.03589 3.12250 -1.03012 1.00783 0.97632 3.10688 -1.13836 -1.03917 1.09139 3.12934 -0.07840 3.07160 -2.24321 0.90680 2.08787 -1.04532 -2.05176 1.07294 2.12528 -1.03321 0.03508 -3.12340 -3.06513 0.10413 -0.91388 2.25538 1.17146 -1.94247 3.12925 -0.01796 0.00433 3.14031 -3.12682 0.01282 -0.00183 3.13782 -3.11028 0.04057 0.00430 -3.12803 3.11531 -0.03009 0.00126 3.13904 -0.00395 3.13911 -3.13998 0.00309 -0.00550 3.13862 3.12692 -0.01215 -0.00094 -3.13853 -3.14058 0.00502 -0.00542 3.13901 3.14004 0.00128 -3.14055 0.00109 -0.00042 3.14122 -3.13868 0.00120 0.00040 3.14027 -3.14023 0.00132 -0.00261 3.13894 -3.13911 0.00421 -0.00035 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000009 0.007859 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.023913e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 13 16 6 7 11 27 8 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 16 39 40 14 15 41 17 19 18 20 42 21 43 22 44 23 45 24 46 25 47 26 48 25 49 26 50 1.8249 1.827 1.4886 1.4754 1.2544 1.5516 1.5548 1.5483 1.1122 1.5402 1.1126 1.546 1.1111 1.1073 1.5468 1.1083 1.1053 1.5451 1.1071 1.1095 1.1066 1.1098 1.5391 1.1087 1.1053 1.5186 1.1119 1.112 1.5309 1.5321 1.1139 1.4144 1.4186 1.4178 1.4148 1.1223 1.4152 1.0971 1.4112 1.0962 1.4097 1.0955 1.4143 1.0925 1.4063 1.0936 1.4086 1.0937 1.411 1.0939 1.4063 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 6 6 6 6 7 7 11 3 3 3 5 5 8 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 5 5 5 12 12 37 11 11 11 16 16 39 3 3 3 14 14 15 13 13 17 13 13 18 4 4 12 14 14 21 15 15 22 14 14 23 15 15 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22 3 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 7 11 27 11 27 27 5 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 16 39 40 39 40 40 14 15 41 15 41 41 17 19 19 18 20 20 12 42 42 21 43 43 22 44 44 23 45 45 24 46 46 25 47 47 26 48 48 25 49 49 26 50 50 21 23 23 22 24 24 115.5835 109.5939 110.8217 106.6282 112.4105 108.4212 108.765 108.7699 107.9499 109.3023 112.4914 108.7569 109.5249 112.6026 108.81 109.8551 109.2648 109.6075 106.5108 111.6105 108.1208 109.1934 109.8095 110.8678 107.0959 110.901 109.9911 109.3577 110.3859 109.2497 106.8614 110.8116 109.7973 109.5689 110.6074 109.2856 106.6763 114.0176 109.7833 109.0802 108.9037 108.2054 106.5767 114.3522 111.2014 111.9014 107.5847 106.4668 104.7467 111.6321 107.0663 108.8408 112.899 107.9121 108.3888 120.7416 120.2842 118.9669 119.5134 121.4177 119.0502 124.9657 120.4053 114.6273 121.0595 119.8596 119.0801 120.9906 119.9911 119.0162 120.8912 119.306 119.8027 120.6962 118.9359 120.3676 118.4665 121.0221 120.5114 118.5974 120.8622 120.5402 118.6877 120.9782 120.3337 118.8721 120.7384 120.3893 119.0829 118.9893 121.9278 119.0314 119.1762 121.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 6 7 7 7 27 27 27 3 3 3 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 5 37 37 37 38 38 38 11 11 39 39 40 40 3 3 15 15 41 41 3 3 14 14 41 41 13 13 19 19 13 13 17 17 13 13 20 20 13 13 18 18 14 14 43 43 15 15 44 44 14 14 45 45 15 15 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 8 28 14 15 41 3 8 28 3 8 28 3 8 28 9 29 30 9 29 30 9 29 30 12 37 38 12 37 38 12 37 38 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 39 40 16 39 40 16 39 40 4 42 4 42 4 42 17 19 17 19 17 19 18 20 18 20 18 20 21 43 21 43 23 45 23 45 22 44 22 44 24 46 24 46 25 47 25 47 26 48 26 48 25 49 25 49 26 50 26 50 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 117.8912 -119.7787 -0.7203 67.1907 -168.7799 -51.8159 173.5307 53.9929 -67.5154 -61.8361 178.6261 57.1178 56.3776 -63.1603 175.3315 -54.5079 66.7811 -176.9741 -178.2136 -56.9247 59.3201 61.514 -177.1971 -60.9523 170.424 -67.082 49.3563 -66.5567 55.9373 172.3756 53.5167 176.0108 -67.5509 -175.4443 -54.5687 61.627 -55.4307 65.4449 -178.3594 65.6389 -173.4855 -57.2898 56.061 178.4532 -64.4843 -64.9684 57.4238 174.4863 178.6664 -58.9413 58.1211 55.3471 177.8269 -65.3237 -64.5386 57.9412 174.7906 177.3156 -60.2045 56.6448 -55.3907 -177.398 65.448 -177.5531 60.4396 -56.7144 65.2186 -56.7887 -173.9427 178.9149 -58.9941 57.7631 55.9404 178.0315 -65.2114 -59.5322 62.5588 179.316 -4.5526 175.9311 -128.5994 51.8843 119.554 -59.9622 -117.4775 61.5276 121.843 -59.1519 2.0793 -178.9156 -175.5487 6.0368 -52.2989 129.2866 67.1899 -111.2246 179.2586 -1.0731 0.2406 179.9089 -179.121 0.7673 -0.0983 179.7899 -178.1986 2.3336 0.2536 -179.2142 178.4832 -1.7412 0.0616 179.8372 -0.2246 179.8588 -179.8955 0.188 -0.3145 179.83 179.1584 -0.6971 -0.0541 -179.8276 -179.9418 0.2846 -0.3049 179.8581 179.9227 0.0858 -179.9351 0.0671 -0.0181 179.9841 -179.8346 0.0628 0.0214 179.9188 -179.9276 0.0702 -0.1525 179.8453 -179.8592 0.2435 -0.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.229729 5.099753 6.084653 5.868605 7.162822 2.611386 3.081750 4.059750 4.206263 0.000000 5.596366 8.947042 2.696423 7.452156 3.517393 2.171017 3.969846 1.105323 3.511479 2.198261 4.719272 6.059048 3.458980 3.123612 4.644472 7.284832 3.791770 5.734039 3.022084 5.069055 4.300706 6.942596 3.627302 6.399406 4.207382 7.203692 3.797684 2.486739 4.202452 5.020154 1.780568 0.000000 9.227250 12.027025 5.375258 7.282395 3.533935 3.984828 2.187673 3.509636 1.107066 2.191963 4.760786 5.246453 6.479111 6.764844 7.759425 6.629615 6.997236 9.007503 7.216294 7.922132 7.647324 10.216610 7.844492 9.268623 8.031508 10.308987 3.831386 4.232212 2.501266 2.514452 3.840166 4.361222 0.000000 9.287612 10.822729 4.479710 7.009901 2.858019 3.388435 2.181336 2.823489 1.109518 2.179177 4.291037 4.745370 5.818971 6.318725 6.871948 6.252937 6.902628 8.227193 6.623243 6.763183 7.702104 9.302249 7.444251 8.027893 7.930653 9.191114 2.649041 4.081963 3.095413 2.500646 2.651817 3.837039 1.780221 0.000000 7.343542 11.180138 4.628943 8.337840 4.019477 3.508317 3.511151 2.185514 2.194404 1.106559 5.496005 6.465873 5.681381 5.541795 6.923708 7.882278 5.935138 8.119644 5.540006 7.150562 6.313087 9.323562 5.934314 8.486750 6.297258 9.461900 4.203288 3.846919 3.837152 4.351044 2.509160 2.538249 2.544128 2.504646 0.000000 6.739365 10.935422 4.204864 7.274761 3.427155 2.841239 2.827236 2.184988 2.179853 1.109802 4.628940 5.747660 4.957995 4.772549 6.397564 7.002849 4.823501 7.470297 5.159516 6.908903 5.260572 8.789414 5.567903 8.315138 5.600596 9.137108 4.067575 2.679943 2.651259 3.829837 3.100903 2.513766 2.501720 3.092509 1.777907 0.000000 8.668397 8.773009 3.454878 2.773417 2.188232 2.852903 2.793953 4.261297 4.231497 4.598822 1.108723 2.168801 3.715767 4.685878 4.742414 2.785974 4.797116 5.662951 5.893331 5.208051 6.056205 6.791829 6.958938 6.418688 7.005280 7.098100 3.097397 2.604311 2.544117 3.125469 4.819980 4.928479 4.890369 4.804826 5.701191 4.517904 0.000000 8.742171 7.178978 2.520882 2.863975 2.176614 2.697750 3.520668 4.165275 4.746961 4.997900 1.105319 2.157187 2.881771 4.257264 3.463114 2.801136 4.835114 4.528368 5.318062 3.615289 6.215966 5.481095 6.596077 4.752542 6.953666 5.552556 2.549702 2.956461 3.759428 3.853538 4.396934 4.795118 5.652068 4.986319 6.016608 5.224338 1.774896 0.000000 10.975649 8.605381 4.404890 3.187775 2.859393 4.229525 3.585283 5.294519 4.796428 5.714562 2.200654 1.111910 5.244345 6.597814 5.656032 2.136046 7.232762 6.804463 7.478372 5.296862 8.559701 7.526034 8.763844 6.189866 9.223019 7.235653 2.596150 4.776721 4.196648 3.175408 5.197307 6.238534 5.512568 4.681623 6.619641 6.185638 3.104860 2.530235 0.000000 10.939656 9.984413 5.004590 3.129127 2.860969 4.334641 2.861054 5.367655 4.269461 5.362819 2.209571 1.112038 5.762193 6.901944 6.533439 2.121340 7.233539 7.627585 7.912787 6.495579 8.470777 8.546830 9.056893 7.550630 9.283993 8.491806 3.114766 4.581701 3.155928 2.204612 5.549248 6.344268 4.710222 4.460728 6.324947 5.603733 2.570530 3.101605 1.761379 0.000000 6.602620 6.588353 2.116403 4.462307 3.451375 2.702620 4.677990 4.026178 5.559440 5.118292 3.054015 4.455017 1.113941 2.152567 2.159835 4.898434 2.601525 2.880101 3.452931 3.220073 4.015380 4.189907 4.612723 4.434042 4.809368 4.797506 4.060532 2.396343 4.583064 5.432237 4.561484 4.083737 6.474044 6.018743 6.056803 5.057112 2.960677 2.406100 4.922638 5.239456 0.000000 12.369025 9.472023 6.264010 2.063471 4.816787 6.093749 5.280410 7.373872 6.719786 7.673047 3.567843 2.232931 6.664210 8.017223 6.982821 1.122279 8.361251 7.805384 9.137237 6.829252 9.716067 8.419960 10.391640 7.522484 10.627792 8.273715 4.928035 6.282173 5.468657 4.725791 7.485226 8.244294 7.231129 6.829022 8.671850 7.887875 3.848588 3.822191 2.494365 2.526976 5.992310 0.000000 4.964873 8.151851 3.806957 6.002072 4.890114 3.823231 5.613457 4.710087 6.264403 5.462366 4.734776 6.190304 2.767391 2.179339 3.904117 6.594610 1.097107 4.054483 3.437673 5.218560 2.171586 5.427327 3.924561 6.351849 3.417064 6.415269 5.743221 2.933701 5.124865 6.526262 5.582691 4.380923 6.960615 7.000906 6.291571 4.960311 4.183838 4.464468 6.870522 6.721863 2.339497 7.715512 0.000000 6.205585 4.962914 4.158716 6.506785 6.192097 5.230111 7.492497 6.187342 8.199516 7.488744 5.795491 7.032783 2.747859 2.836693 2.183050 7.183900 3.246151 1.096192 3.515215 3.437547 4.160378 2.166564 4.372887 3.921453 4.625368 3.416003 6.582624 4.986695 7.415174 8.269801 6.565218 5.838767 9.151930 8.566702 8.243567 7.419220 5.743900 4.912155 7.340686 7.947042 2.873848 8.194367 3.394664 0.000000 4.968912 6.457737 2.963255 8.014198 5.281456 3.896006 6.386324 3.835774 6.357479 5.271947 5.890619 7.266754 2.751380 2.175690 2.960268 8.141578 3.431715 3.605541 1.095461 3.471513 3.927223 4.531616 2.173080 4.420708 3.422536 4.857642 5.365825 4.149390 6.628258 7.340581 3.917691 3.130114 7.338191 6.491847 5.605685 5.521353 6.182551 5.340962 7.310820 7.956223 3.816857 9.136778 4.341294 3.838007 0.000000 8.320469 4.977252 2.293354 5.780848 4.011377 3.646470 5.524834 4.368827 6.030153 5.794254 4.116652 4.951199 2.764660 3.979430 2.165861 5.670821 5.260386 3.427430 4.228109 1.092494 6.442944 3.924060 5.617828 2.180805 6.565295 3.424333 3.618268 4.383393 6.102182 6.046155 4.013016 4.604156 7.131599 5.848284 6.440563 6.362807 4.897607 3.279989 4.613927 5.874311 3.436224 6.444773 5.525795 4.335546 3.606423 0.000000 2.922381 9.687792 5.660035 8.468846 6.853785 5.554429 7.304566 5.853375 7.547642 6.386685 7.029712 8.521038 4.749150 3.457492 5.761655 9.035191 2.189579 5.688012 3.925380 7.081127 1.093646 6.944321 3.451179 8.132803 2.176115 8.052306 7.679398 4.682984 6.738646 8.325347 6.780868 5.140163 8.082056 8.345850 6.907207 5.693074 6.468032 6.858484 9.187021 8.928902 4.701995 10.153591 2.512180 4.853777 5.020839 7.416095 0.000000 8.121632 2.925366 5.869673 7.686867 7.959679 7.193142 9.414092 8.118702 10.147154 9.546307 7.445576 8.406810 4.732477 5.096315 3.455934 8.357139 5.716874 2.184336 5.387079 3.925300 6.510097 1.093702 6.217978 3.447680 6.716206 2.178545 8.094027 7.188276 9.501884 10.065777 8.237842 7.826257 11.172714 10.326453 10.253250 9.645797 7.603880 6.397001 8.484686 9.449842 4.967022 9.196445 5.889689 2.504105 5.305122 5.017755 7.203104 0.000000 2.921590 8.311853 5.132731 10.001276 7.142120 5.607747 7.918194 5.177725 7.628487 6.227083 7.859242 9.337203 4.741661 3.455466 5.169751 10.224243 3.921285 5.377422 2.184292 5.913361 3.449418 6.268802 1.093868 6.733426 2.178653 6.875628 7.404784 5.529802 7.946780 8.982497 5.493193 4.126765 8.413063 7.926694 6.290416 6.190853 7.913931 7.462760 9.525207 9.896637 5.589022 11.276742 5.018355 5.173819 2.517207 6.122317 4.347247 6.732772 0.000000 9.837958 2.923877 4.745717 7.107288 6.428105 6.152908 7.955644 6.844736 8.505018 8.296044 6.249219 6.783373 4.754693 5.820309 3.452300 7.121783 7.071427 3.919243 5.880309 2.185943 8.171284 3.447209 7.150838 1.093929 8.180742 2.175055 5.952713 6.800309 8.536665 8.354261 6.398580 6.961675 9.603177 8.224215 8.878175 8.873281 7.009103 5.268840 6.294574 7.809221 5.329530 7.701093 7.344903 5.015316 5.138123 2.525702 9.141483 4.345763 7.484541 0.000000 0.1311638 0.1280546 0.0747338 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= 299 299 299 301 301 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18724 LenP2D= 56766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.46D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 294 294 294 295 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1921.25385468546 -1921.32392759841 -0.070072912957 -1921.65896722701 -0.335039628593 -1921.65056575181 0.008401475197 -1921.75948134879 -0.108915596986 -1921.76070846290 -0.001227114108 -1921.76106983418 -0.000361371278 -1921.76114709688 -0.000077262698 -1921.76115321802 -0.000006121142 -1921.76124522289 -0.000092004870 -1921.76125525563 -0.000010032738 -1921.76125255941 0.000002696221 -1921.76125577890 -0.000003219488 -1921.76125585991 -0.000000081015 -1921.76125586190 -0.000000001988 -1921.76125586209 -0.000000000187 -1921.76125586202 0.000000000066 -1921.76125586205 -0.000000000032 -1921.76125586 18 1.915303126390e+03 -9.615518459671e+03 3.229534256575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18223603e-01 1.33971337e+00 -2.26493048e-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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042678330 0.015730725 -0.006711003 0.003192187 -0.043955092 -0.013538009 0.005398255 -0.006581486 -0.001529922 0.001233053 -0.022386928 0.065034284 0.000706631 0.001462213 0.009141103 0.000066978 0.003231994 -0.019576233 0.005291387 0.001706635 -0.004099878 -0.004743351 0.004795642 0.005312984 0.003892961 0.008342152 0.000237450 -0.004342775 0.008293391 0.000010122 -0.004976106 -0.004959949 0.003449317 -0.005171911 0.001791129 -0.003158143 0.002030155 -0.000941898 -0.004782510 0.004939155 -0.002530262 0.009972180 -0.000518539 0.004163254 0.008133150 -0.002108750 0.021922330 -0.054751392 0.000782329 -0.001241454 0.002849669 -0.001687209 0.000805033 0.002488070 0.004541733 -0.002330183 -0.006812633 0.003635686 0.007292033 -0.006641378 -0.003136831 -0.000751245 0.006714316 -0.003931978 -0.002656610 0.006018884 0.002513013 -0.000136488 -0.006568856 0.001976478 0.000885297 -0.004490810 0.019459914 -0.007375373 0.004375943 -0.001377256 0.020470400 0.005929854 -0.001868627 0.001079726 0.004597081 0.003021017 0.002017583 0.002065480 -0.001364325 -0.000838758 0.002030973 0.001080582 0.001129529 -0.000551421 0.003783168 -0.001106281 0.000046029 0.000594746 0.000108987 0.000990267 0.000396397 0.001027660 0.000444296 -0.000927834 -0.001385947 -0.001431343 -0.000500292 0.000534554 0.000070860 0.001424304 -0.000607793 0.001680935 0.000162982 0.002308030 -0.001664140 0.002978525 0.002985006 -0.001336685 0.002535444 -0.001505064 -0.001032755 0.002813653 -0.001420061 -0.000017927 -0.004831756 -0.002236827 -0.001516356 0.009100078 -0.004420516 -0.008334596 0.002133420 -0.000831283 0.004478116 -0.002040245 0.000901150 0.003931318 0.000421557 0.000530377 -0.000774908 -0.000007071 -0.000670027 0.001466637 -0.002788493 0.000853678 0.001818364 -0.000753110 -0.002914711 0.001175316 -0.001674930 0.001066601 -0.002467811 0.001323927 -0.001650871 -0.002674290 0.065034284 0.010122763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1921.78409868301 -1921.78409028166 0.000008401343 -1921.78412863218 -0.000038350519 -1921.78413435636 -0.000005724174 -1921.78413479063 -0.000000434267 -1921.78413805861 -0.000003267989 -1921.78413812620 -0.000000067590 -1921.78413812929 -0.000000003082 -1921.78413812940 -0.000000000113 -1921.78413812944 -0.000000000039 -1921.78413812951 -0.000000000067 -1921.78413813 11 1.914015322158e+03 -9.533964521881e+03 3.189461738822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. (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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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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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 0.74383 1.22402 0.97458 1.01043 1.08791 0.92776 1.78614 1.79931 1.80209 0.22865 0.22806 0.22735 0.71131 0.87430 0.91507 0.64794 0.91843 0.94593 0.74383 1.22403 0.97454 1.01046 1.08692 0.92844 1.80266 1.78512 1.79980 0.22774 0.22873 0.22770 0.91757 0.69837 0.88402 0.97935 0.63135 0.91353 1.13238 0.85935 0.93709 0.95003 1.25414 1.02134 1.13370 0.42814 0.24868 0.35542 1.13258 0.85914 0.98159 0.86450 1.27513 1.06086 1.01964 0.38888 0.33025 0.28143 1.17433 0.81402 0.72206 0.57679 0.85655 0.86096 0.89811 0.00265 0.00641 0.10022 1.17448 0.81390 0.74088 0.57452 0.89039 0.73442 0.90727 0.05205 -0.03054 0.14187 1.17430 0.81420 0.72138 0.64313 0.90614 0.85585 0.89416 0.19431 0.07772 0.18111 1.17428 0.81415 0.72389 0.63782 0.91421 0.85555 0.89683 0.20288 0.05877 0.17346 1.17430 0.81425 0.72209 0.63433 0.86198 0.89452 0.89882 0.07861 0.14242 0.17860 1.17430 0.81426 0.72239 0.62798 0.86608 0.87532 0.91417 0.07624 0.12731 0.19276 1.17426 0.81418 0.72027 0.66334 0.85170 0.91291 0.90582 0.05970 0.18012 0.15596 1.17426 0.81415 0.72765 0.63453 0.89071 0.89329 0.89925 0.11136 0.14435 0.17732 1.17440 0.81379 0.73415 0.69349 0.86867 0.83283 0.86197 0.10148 0.05921 0.20353 1.17439 0.81389 0.75511 0.39097 0.88283 0.79286 0.91371 -0.16923 0.18427 -0.29124 1.17439 0.81391 0.75294 0.43261 0.82276 0.88432 0.88023 0.07462 -0.11734 -0.11504 1.17471 0.81398 0.79823 0.48027 0.93384 0.76076 0.75769 0.12171 0.12238 0.10534 1.17439 0.81402 0.75146 0.56692 0.90548 0.78211 0.92498 0.17407 0.23070 0.14120 1.17437 0.81402 0.75136 0.55404 0.81846 0.90198 0.89579 0.20114 0.02759 0.23501 1.17439 0.81398 0.75351 0.56110 0.89121 0.77547 0.94457 0.03238 0.19854 0.21258 1.17438 0.81400 0.75197 0.56736 0.81202 0.92137 0.87878 0.23333 0.11529 0.15237 1.17438 0.81409 0.75209 0.52766 0.88752 0.79571 0.93479 -0.01546 0.20620 0.12778 1.17438 0.81408 0.75253 0.52522 0.82219 0.92572 0.86995 0.19033 0.10814 0.02930 1.17438 0.81408 0.75271 0.53356 0.91934 0.79120 0.90747 0.11461 0.19348 0.00898 1.17438 0.81407 0.75194 0.52535 0.81768 0.89625 0.90292 0.17452 -0.04071 0.18318 1.17452 0.81398 0.75116 0.65808 0.77468 0.81240 0.94044 -0.00721 0.20543 -0.00300 1.17452 0.81397 0.75086 0.65352 0.86760 0.76923 0.89192 0.16838 -0.02208 0.04675 0.51335 0.28574 0.51766 0.29118 0.51257 0.29157 0.51636 0.28399 0.51144 0.28409 0.51414 0.26173 0.51452 0.28340 0.51321 0.29308 0.51463 0.27771 0.51312 0.29245 0.51109 0.28019 0.51274 0.23888 0.50469 0.26065 0.50532 0.25596 0.51335 0.26277 0.51139 0.31813 0.51462 0.23992 0.51464 0.24112 0.51234 0.22745 0.51074 0.20406 0.51148 0.23195 0.51171 0.23351 0.51125 0.23167 0.51193 0.23551 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.053103 -0.064163 -0.320268 -0.193997 -0.012096 0.000777 -0.462293 -0.451815 -0.399897 -0.390809 -0.438261 -0.466878 -0.343511 0.552451 0.396602 -0.068905 -0.465321 -0.373769 -0.357715 -0.420877 -0.204747 -0.211834 -0.209815 -0.199586 -0.120474 -0.114673 0.200910 0.191161 0.195859 0.199646 0.204469 0.224130 0.202076 0.193711 0.207662 0.194429 0.208723 0.248373 0.234658 0.238722 0.223884 0.170476 0.245452 0.244238 0.260211 0.285206 0.256565 0.254782 0.257078 0.252555 0.00000 9.72788805e-01 1.71232425e+00 -2.70335059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4726 4.3523 -0.6871 5.0526 -167.8586 -181.9389 -168.2053 13.3419 -7.8502 -2.4762 4.8090 -9.2713 4.4623 13.3419 -7.8502 -2.4762 242.6545 144.7271 -54.2529 41.1332 33.1256 -83.1374 1.5481 37.8073 13.4651 42.5713 -8329.7007 -8744.4341 -1957.8492 93.4221 378.5596 -88.7791 -1070.0047 151.4193 -768.8593 -2877.2403 -1893.3165 -1765.7385 -238.2598 33.6512 -33.3756 0 -1921.7841381 5.037E-9 1.87E-5 3.5753892,-6.8930055,3.3176163,9.9193763,-5.8364079,-1.8409765 C01 [X(C22H24Cl2O2)] 0.9727888 1.7123243 -0.2703351 @ 0.000019172 -0.000007941 0.000006818 -0.000006804 0.000016437 -0.000006578 -0.000029594 -0.000050327 -0.000013807 -0.000045891 -0.000068029 0.000058808 -0.000022001 0.000004598 0.000022007 0.000046711 -0.000000039 0.000009840 0.000012306 -0.000001140 -0.000005108 -0.000008051 0.000018727 0.000002162 0.000013705 0.000017535 0.000003450 -0.000016503 0.000006874 0.000003552 -0.000024053 -0.000021369 0.000002143 -0.000001207 0.000028843 0.000001269 0.000024429 0.000031699 0.000009636 0.000003978 -0.000003342 -0.000033827 -0.000000181 0.000013431 -0.000020410 0.000042486 0.000048904 -0.000082907 -0.000029170 -0.000006907 0.000024739 0.000000914 -0.000012728 -0.000006849 -0.000006568 0.000006912 0.000022098 -0.000011443 -0.000006939 -0.000012030 0.000040173 -0.000021326 -0.000007494 -0.000002920 0.000031234 0.000003019 0.000024835 -0.000006257 0.000016812 -0.000011805 0.000028838 0.000019615 -0.000049390 0.000020950 0.000003157 -0.000001895 -0.000032392 -0.000034163 -0.000001387 0.000002907 -0.000003403 -0.000003424 -0.000003156 0.000002958 -0.000003175 -0.000005703 0.000006905 0.000001376 -0.000008680 0.000003330 0.000006397 -0.000000084 0.000001764 0.000004212 0.000001882 0.000011528 0.000001932 -0.000005841 0.000010380 -0.000001890 -0.000005253 0.000005469 0.000002182 -0.000003696 0.000005960 0.000008415 -0.000002656 0.000009345 0.000008997 0.000007545 -0.000002627 0.000018787 0.000003237 -0.000013371 0.000000426 -0.000020939 -0.000003684 0.000004623 -0.000016285 -0.000005105 -0.000011989 0.000001158 -0.000003035 0.000006932 -0.000002806 -0.000003459 0.000008791 0.000007271 0.000003036 -0.000003306 -0.000010517 0.000000477 -0.000002167 0.000011366 -0.000004159 0.000004336 0.000006892 0.000000400 0.000002011 -0.000000912 0.000012013 -0.000005207 -0.000002271 -0.000004041 -0.000003099 0.000005905 0.000000261 -0.000005004 0.000004391 -0.000016894 367.1401999999997 AuxInfo=1/0/N:9,10,12,7,11,8,17,19,18,20,21,23,22,24,16,5,14,15,25,26,6,13,1,2,4,3/E:(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s8s9;s5;s11;s3;s13;s13;s4s12;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000181374 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H24Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.1401999999997 0 1 AuxInfo=1/0/N:9,10,12,7,11,8,17,19,18,20,21,23,22,24,16,5,14,15,25,26,6,13,1,2,4,3/E:(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s8s9;s5;s11;s3;s13;s13;s4s12;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24799.inp" -scrdir="/scratch/" chk=000181374-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 000181374 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000402 0.000089 0.073992 0.024093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2508.7033135004 324 744 324 103 103 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.1401999999997 AuxInfo=1/0/N:9,10,12,7,11,8,17,19,18,20,21,23,22,24,16,5,14,15,25,26,6,13,1,2,4,3/E:(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s8s9;s5;s11;s3;s13;s13;s4s12;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.331705 0.000000 6.841510 6.775480 0.000000 10.845418 8.487401 5.345369 0.000000 8.420278 8.714056 2.471731 4.435739 0.000000 6.910162 8.238763 1.488557 5.305283 1.551563 0.000000 8.887804 10.266518 3.840146 5.151571 1.554777 2.538235 0.000000 6.625579 9.053236 2.449722 6.780420 2.570584 1.540198 2.967628 0.000000 8.679619 10.936003 4.312819 6.667107 2.579737 2.979293 1.545987 2.545244 0.000000 7.230037 10.552881 3.838132 7.257214 3.015312 2.553352 2.545947 1.546794 1.545118 0.000000 8.976004 8.270400 2.969204 2.897914 1.548253 2.551905 2.578731 3.934310 3.958877 4.440383 0.000000 10.513766 8.889937 4.311183 2.462281 2.589515 3.941119 3.176975 5.154429 4.600087 5.467368 1.539076 0.000000 6.171086 6.174134 1.475396 5.331008 3.556427 2.507859 4.865687 3.551946 5.487095 4.868689 3.560585 4.972540 0.000000 4.640273 6.922790 2.487128 6.590619 4.481226 3.089097 5.514997 3.657795 5.863508 4.881488 4.739822 6.242638 1.530913 0.000000 6.920971 4.642601 2.418847 5.690880 4.605461 3.794612 6.066853 4.748965 6.713209 6.179052 4.411645 5.584671 1.532076 2.552692 0.000000 11.257605 8.869608 5.286006 1.254369 3.954828 5.116694 4.555090 6.472226 6.042237 6.845023 2.569497 1.518581 5.610502 6.930347 6.022775 0.000000 4.107043 7.915457 3.567256 6.755861 5.046162 3.733759 5.827279 4.340535 6.246098 5.238094 5.162207 6.679129 2.560882 1.414449 3.661030 7.241839 0.000000 6.855033 4.107434 3.751826 6.296894 5.879051 5.025697 7.296555 5.981286 7.993631 7.379329 5.508215 6.650719 2.549064 3.061143 1.417837 6.850328 3.851101 0.000000 4.105946 6.984178 3.092696 7.847635 5.270227 3.783076 6.264976 3.832813 6.304684 5.132694 5.799140 7.269840 2.558584 1.418565 3.130307 8.084535 2.440592 3.594967 0.000000 8.021145 4.112079 2.713680 5.895280 4.705519 4.175370 6.241113 5.005354 6.829795 6.472594 4.591584 5.505438 2.570761 3.716557 1.414820 6.008684 4.955115 2.441330 4.008516 0.000000 2.793337 8.840340 4.757913 8.104541 6.201949 4.806581 6.801700 5.068158 7.001701 5.799978 6.468413 7.994023 3.867733 2.463546 4.851906 8.595608 1.415226 4.879200 2.831770 6.124287 0.000000 7.895115 2.796408 4.876710 7.013455 6.981583 6.248713 8.464145 7.168587 9.172009 8.617462 6.537423 7.503928 3.856305 4.409729 2.462193 7.571405 5.221541 1.411242 4.719723 2.831619 6.152939 0.000000 2.795891 8.006501 4.403381 9.037685 6.380863 4.838850 7.177563 4.630199 7.048544 5.698368 6.985838 8.492178 3.860376 2.460262 4.456313 9.317352 2.827470 4.674352 1.409683 5.374645 2.463229 5.726433 0.000000 8.931226 2.796552 4.125822 6.657970 6.021683 5.583821 7.569086 6.370903 8.171670 7.849913 5.784127 6.507174 3.870909 4.889902 2.458610 6.818809 6.087604 2.825348 5.041222 1.414268 7.186865 2.459510 6.312048 0.000000 1.824875 8.859731 5.069001 9.126569 6.765399 5.251902 7.398605 5.172717 7.354090 5.995245 7.250598 8.788869 4.346226 2.815400 5.147072 9.519961 2.424427 5.202327 2.426487 6.272165 1.406308 6.351304 1.411018 7.257871 0.000000 8.856899 1.826995 4.999975 7.161475 7.018156 6.456614 8.559366 7.310160 9.226193 8.798865 6.632980 7.420119 4.347212 5.146431 2.815605 7.539230 6.174855 2.424624 5.319377 2.428697 7.177555 1.408611 6.445879 1.406312 7.272369 0.000000 9.004500 8.476312 2.641146 4.878051 1.112222 2.152216 2.178821 2.799679 2.822414 3.380295 2.177617 2.781767 3.953734 4.986231 4.731577 4.218165 5.776840 6.097657 5.576367 4.499981 6.931425 7.055631 6.757119 5.722718 7.336987 6.873093 0.000000 6.371692 8.598434 2.132756 5.218217 2.180704 1.112621 2.825512 2.180733 3.404180 2.842990 2.756570 4.244176 2.509241 2.785467 3.995071 5.234024 3.011704 5.014265 3.736095 4.697034 4.070578 6.346284 4.631173 6.098579 4.747415 6.780487 3.073428 0.000000 8.552920 10.641050 4.199815 5.064915 2.183079 2.819885 1.111085 3.380112 2.181296 2.823611 2.788936 3.519368 4.947052 5.436396 6.277271 4.670201 5.474640 7.377400 6.322771 6.676791 6.382191 8.625384 7.123903 8.032981 7.131131 8.890097 3.092668 2.652034 0.000000 9.987649 10.740804 4.650968 5.000128 2.193828 3.502852 1.107292 3.975112 2.182908 3.503850 2.822793 2.837181 5.696155 6.494004 6.774368 4.197904 6.821655 8.013022 7.278439 6.813894 7.847437 9.104225 8.245093 8.064174 8.482746 9.103866 2.517929 3.834676 1.777609 0.000000 7.318625 8.816350 2.622625 7.107742 2.837662 2.159279 3.376475 1.108337 2.825976 2.186998 4.253912 5.292371 3.943780 4.242298 4.863884 6.671972 5.155502 6.185253 4.212354 4.809318 5.915278 7.229730 5.099752 6.084654 5.868605 7.162822 2.611386 3.081750 4.059750 4.206263 0.000000 5.596367 8.947042 2.696423 7.452157 3.517394 2.171017 3.969847 1.105323 3.511479 2.198262 4.719272 6.059048 3.458980 3.123612 4.644473 7.284832 3.791771 5.734039 3.022085 5.069054 4.300706 6.942596 3.627301 6.399406 4.207382 7.203691 3.797684 2.486739 4.202452 5.020155 1.780568 0.000000 9.227250 12.027025 5.375258 7.282395 3.533936 3.984828 2.187673 3.509636 1.107066 2.191962 4.760786 5.246453 6.479111 6.764844 7.759425 6.629615 6.997236 9.007503 7.216295 7.922132 7.647323 10.216610 7.844492 9.268623 8.031508 10.308987 3.831386 4.232212 2.501266 2.514453 3.840166 4.361222 0.000000 9.287612 10.822729 4.479709 7.009901 2.858018 3.388436 2.181335 2.823489 1.109519 2.179177 4.291036 4.745369 5.818971 6.318724 6.871948 6.252936 6.902628 8.227193 6.623243 6.763183 7.702104 9.302249 7.444251 8.027893 7.930653 9.191114 2.649041 4.081963 3.095412 2.500646 2.651817 3.837039 1.780222 0.000000 7.343542 11.180138 4.628943 8.337841 4.019477 3.508318 3.511151 2.185514 2.194404 1.106559 5.496005 6.465873 5.681382 5.541794 6.923708 7.882278 5.935139 8.119644 5.540006 7.150562 6.313087 9.323562 5.934313 8.486750 6.297258 9.461900 4.203288 3.846919 3.837152 4.351045 2.509160 2.538249 2.544127 2.504647 0.000000 6.739366 10.935423 4.204864 7.274761 3.427155 2.841239 2.827236 2.184988 2.179852 1.109802 4.628939 5.747660 4.957996 4.772550 6.397565 7.002849 4.823502 7.470298 5.159517 6.908903 5.260572 8.789414 5.567903 8.315139 5.600597 9.137108 4.067575 2.679944 2.651258 3.829837 3.100903 2.513767 2.501719 3.092509 1.777907 0.000000 8.668398 8.773009 3.454878 2.773417 2.188233 2.852903 2.793954 4.261297 4.231498 4.598822 1.108723 2.168801 3.715767 4.685878 4.742414 2.785974 4.797116 5.662951 5.893331 5.208051 6.056204 6.791829 6.958937 6.418689 7.005280 7.098100 3.097397 2.604311 2.544118 3.125470 4.819980 4.928479 4.890370 4.804827 5.701191 4.517904 0.000000 8.742172 7.178978 2.520883 2.863975 2.176614 2.697750 3.520668 4.165275 4.746961 4.997900 1.105318 2.157186 2.881772 4.257265 3.463115 2.801135 4.835115 4.528369 5.318063 3.615289 6.215966 5.481096 6.596077 4.752542 6.953667 5.552556 2.549702 2.956462 3.759428 3.853537 4.396935 4.795119 5.652068 4.986318 6.016609 5.224338 1.774896 0.000000 10.975650 8.605382 4.404890 3.187775 2.859393 4.229525 3.585283 5.294520 4.796428 5.714562 2.200654 1.111909 5.244345 6.597814 5.656033 2.136045 7.232763 6.804464 7.478373 5.296863 8.559701 7.526035 8.763844 6.189866 9.223020 7.235653 2.596150 4.776721 4.196648 3.175407 5.197307 6.238534 5.512568 4.681622 6.619641 6.185638 3.104860 2.530235 0.000000 10.939657 9.984413 5.004590 3.129127 2.860970 4.334641 2.861054 5.367656 4.269461 5.362818 2.209572 1.112038 5.762194 6.901944 6.533439 2.121340 7.233540 7.627585 7.912787 6.495579 8.470777 8.546831 9.056893 7.550630 9.283994 8.491806 3.114765 4.581702 3.155929 2.204611 5.549248 6.344269 4.710222 4.460728 6.324947 5.603733 2.570530 3.101604 1.761379 0.000000 6.602621 6.588353 2.116403 4.462307 3.451375 2.702619 4.677990 4.026177 5.559440 5.118292 3.054014 4.455016 1.113941 2.152567 2.159835 4.898434 2.601526 2.880101 3.452932 3.220073 4.015381 4.189908 4.612723 4.434042 4.809368 4.797506 4.060531 2.396343 4.583064 5.432236 4.561484 4.083737 6.474044 6.018743 6.056802 5.057113 2.960677 2.406099 4.922638 5.239455 0.000000 12.369025 9.472023 6.264010 2.063471 4.816787 6.093748 5.280410 7.373872 6.719786 7.673046 3.567843 2.232931 6.664210 8.017223 6.982821 1.122279 8.361251 7.805384 9.137237 6.829252 9.716066 8.419960 10.391640 7.522484 10.627792 8.273714 4.928035 6.282173 5.468657 4.725791 7.485226 8.244294 7.231129 6.829021 8.671850 7.887875 3.848588 3.822190 2.494364 2.526976 5.992309 0.000000 4.964874 8.151851 3.806957 6.002072 4.890113 3.823230 5.613457 4.710086 6.264402 5.462365 4.734776 6.190304 2.767391 2.179339 3.904116 6.594610 1.097106 4.054483 3.437673 5.218559 2.171586 5.427327 3.924561 6.351850 3.417064 6.415269 5.743220 2.933700 5.124865 6.526262 5.582690 4.380922 6.960614 7.000906 6.291570 4.960311 4.183838 4.464468 6.870521 6.721863 2.339497 7.715512 0.000000 6.205585 4.962915 4.158716 6.506784 6.192097 5.230111 7.492497 6.187341 8.199516 7.488744 5.795490 7.032783 2.747859 2.836693 2.183050 7.183899 3.246151 1.096193 3.515215 3.437547 4.160377 2.166565 4.372887 3.921454 4.625368 3.416003 6.582624 4.986695 7.415173 8.269801 6.565218 5.838767 9.151929 8.566701 8.243567 7.419221 5.743899 4.912155 7.340686 7.947042 2.873848 8.194366 3.394664 0.000000 4.968912 6.457737 2.963255 8.014197 5.281456 3.896006 6.386324 3.835773 6.357479 5.271947 5.890619 7.266754 2.751380 2.175690 2.960268 8.141577 3.431715 3.605541 1.095461 3.471513 3.927223 4.531616 2.173079 4.420709 3.422535 4.857642 5.365824 4.149389 6.628258 7.340581 3.917691 3.130113 7.338190 6.491846 5.605685 5.521353 6.182551 5.340962 7.310820 7.956223 3.816857 9.136778 4.341294 3.838007 0.000000 8.320469 4.977253 2.293353 5.780848 4.011376 3.646469 5.524833 4.368826 6.030152 5.794253 4.116651 4.951198 2.764660 3.979430 2.165862 5.670821 5.260386 3.427430 4.228109 1.092494 6.442944 3.924061 5.617828 2.180805 6.565295 3.424333 3.618267 4.383392 6.102181 6.046155 4.013016 4.604156 7.131598 5.848284 6.440563 6.362807 4.897607 3.279989 4.613927 5.874310 3.436224 6.444773 5.525794 4.335546 3.606424 0.000000 2.922381 9.687791 5.660034 8.468846 6.853785 5.554429 7.304567 5.853374 7.547642 6.386686 7.029711 8.521038 4.749149 3.457492 5.761654 9.035191 2.189579 5.688011 3.925380 7.081126 1.093646 6.944321 3.451179 8.132803 2.176115 8.052305 7.679398 4.682984 6.738646 8.325348 6.780868 5.140164 8.082055 8.345850 6.907207 5.693075 6.468032 6.858485 9.187022 8.928903 4.701995 10.153591 2.512180 4.853777 5.020839 7.416094 0.000000 8.121632 2.925366 5.869673 7.686867 7.959679 7.193141 9.414092 8.118701 10.147154 9.546307 7.445576 8.406810 4.732476 5.096314 3.455934 8.357139 5.716874 2.184336 5.387078 3.925301 6.510097 1.093702 6.217978 3.447681 6.716206 2.178546 8.094027 7.188275 9.501884 10.065777 8.237842 7.826257 11.172714 10.326452 10.253250 9.645797 7.603879 6.397001 8.484687 9.449842 4.967022 9.196445 5.889689 2.504104 5.305122 5.017756 7.203103 0.000000 2.921590 8.311852 5.132730 10.001276 7.142120 5.607747 7.918194 5.177724 7.628486 6.227083 7.859242 9.337202 4.741660 3.455466 5.169751 10.224243 3.921285 5.377422 2.184291 5.913360 3.449418 6.268801 1.093868 6.733427 2.178653 6.875627 7.404784 5.529802 7.946780 8.982497 5.493193 4.126765 8.413062 7.926694 6.290416 6.190854 7.913931 7.462761 9.525207 9.896637 5.589022 11.276741 5.018355 5.173819 2.517206 6.122317 4.347247 6.732771 0.000000 9.837957 2.923878 4.745717 7.107287 6.428105 6.152908 7.955644 6.844735 8.505017 8.296044 6.249219 6.783373 4.754693 5.820308 3.452299 7.121783 7.071427 3.919243 5.880309 2.185943 8.171283 3.447209 7.150837 1.093928 8.180742 2.175055 5.952713 6.800308 8.536665 8.354260 6.398580 6.961674 9.603177 8.224215 8.878175 8.873281 7.009103 5.268840 6.294575 7.809221 5.329529 7.701092 7.344903 5.015316 5.138123 2.525703 9.141483 4.345763 7.484540 0.000000 C22H24Cl2O2 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 0 367.1401999999997 AuxInfo=1/0/N:9,10,12,7,11,8,17,19,18,20,21,23,22,24,16,5,14,15,25,26,6,13,1,2,4,3/E:(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1/rA:50ClClOO1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s8s9;s5;s11;s3;s13;s13;s4s12;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1311638 0.1280546 0.0747338 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= 22578 NPrTT= 112244 LenC2= 18724 LenP2D= 56766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.46D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 293 293 295 295 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1921.31155066213 -1921.34428803822 -0.032737376090 -1921.66085288293 -0.316564844718 -1921.57779029483 0.083062588106 -1921.77972378764 -0.201933492809 -1921.78248143427 -0.002757646638 -1921.78362207334 -0.001140639060 -1921.78373244600 -0.000110372664 -1921.78374267760 -0.000010231598 -1921.78419894951 -0.000456271909 -1921.78420965124 -0.000010701735 -1921.78420515585 0.000004495388 -1921.78421050346 -0.000005347608 -1921.78421069108 -0.000000187621 -1921.78421069637 -0.000000005289 -1921.78421069688 -0.000000000513 -1921.78421069699 -0.000000000102 -1921.78421069707 -0.000000000083 -1921.78421070 18 1.914015031327e+03 -9.533964194258e+03 3.189461638733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 720000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 4.30D+02 7.45D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 9.47D+01 1.73D+00. 150 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.24D-01 1.31D-01. 150 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 6.56D-04 3.58D-03. 98 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.37D-07 2.60D-05. 8 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.71D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.88D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 709 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.364 13.112 303.724 -5.794 18.204 207.042 413.244 15.026 487.759 -7.567 69.565 426.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13724.800S 2017-09-19T16:47:45.000+02:00 -100.70794 -100.69939 -18.77186 -18.76914 -9.99431 -9.97635 -9.97180 -9.96613 -9.95191 -9.93011 -9.93000 -9.92893 -9.92834 -9.92542 -9.92442 -9.92065 -9.91945 -9.91798 -9.91743 -9.91314 -9.90839 -9.90071 -9.89940 -9.89765 -9.89740 -9.89346 -9.18695 -9.17841 -7.01269 -7.00411 -6.99903 -6.99864 -6.99049 -6.99015 -0.96272 -0.93822 -0.81795 -0.80836 -0.77712 -0.76466 -0.75920 -0.72448 -0.71102 -0.69922 -0.68917 -0.67542 -0.67394 -0.66533 -0.61263 -0.59809 -0.57494 -0.56540 -0.55000 -0.54674 -0.53558 -0.52416 -0.50725 -0.50181 -0.47755 -0.46268 -0.45762 -0.43953 -0.43433 -0.42785 -0.42320 -0.41515 -0.41316 -0.40827 -0.40285 -0.39729 -0.39524 -0.39143 -0.38593 -0.38441 -0.37722 -0.36337 -0.35810 -0.35509 -0.34844 -0.34151 -0.33810 -0.32963 -0.32784 -0.32783 -0.32287 -0.31814 -0.31228 -0.30930 -0.29590 -0.29484 -0.28627 -0.28375 -0.27501 -0.27376 -0.27090 -0.26916 -0.26493 -0.24847 -0.23887 -0.23113 -0.21575 -0.21214 -0.20828 -0.07886 -0.06185 -0.05972 -0.05021 -0.04333 -0.01976 -0.01163 0.04530 0.06638 0.07220 0.07491 0.08336 0.08661 0.09555 0.09637 0.10052 0.10329 0.11114 0.11293 0.11859 0.12119 0.12420 0.13096 0.13419 0.13764 0.14281 0.14425 0.14939 0.15262 0.15516 0.15859 0.15933 0.16552 0.17010 0.17491 0.18383 0.18484 0.18880 0.19168 0.19792 0.19930 0.20264 0.21002 0.21546 0.21993 0.22874 0.23562 0.23994 0.24352 0.24662 0.24809 0.25840 0.26264 0.27648 0.27791 0.28121 0.28696 0.29267 0.29653 0.29847 0.30050 0.30515 0.31030 0.31390 0.32655 0.32785 0.33449 0.33932 0.34037 0.34393 0.34932 0.35262 0.35378 0.35828 0.36393 0.36989 0.37316 0.38473 0.38647 0.38916 0.39482 0.39548 0.40080 0.40357 0.40527 0.41249 0.41412 0.41671 0.42742 0.43387 0.43491 0.44264 0.44854 0.45333 0.45839 0.46415 0.47363 0.47583 0.48431 0.48971 0.50113 0.51186 0.51568 0.52019 0.52446 0.53243 0.53648 0.54158 0.55150 0.58026 0.59766 0.60177 0.60845 0.61232 0.62836 0.63058 0.63611 0.64079 0.66799 0.68092 0.68530 0.69129 0.69482 0.70388 0.70855 0.72331 0.73130 0.74286 0.74938 0.75392 0.77671 0.78815 0.79572 0.81052 0.82085 0.84403 0.84818 0.86507 0.88844 0.89418 0.89742 0.92702 0.93179 0.93662 0.94919 0.95523 0.95801 0.96639 0.98175 0.98450 0.99915 1.01284 1.02502 1.03464 1.04803 1.05442 1.06331 1.07200 1.08515 1.08984 1.10031 1.11107 1.11604 1.13221 1.16000 1.16526 1.17355 1.18189 1.19608 1.21118 1.21247 1.23325 1.25109 1.26353 1.28340 1.32599 1.33617 1.37653 1.40609 1.43221 1.43615 1.46063 1.47834 1.50654 1.56774 1.63099 1.82979 5.87020 5.87861 5.90127 5.90584 5.90964 5.91426 8.79786 8.80919 22.26879 22.35772 22.41303 22.47498 22.50485 22.53193 22.55941 22.56817 22.57002 22.59544 22.61026 22.62518 22.63822 22.66260 22.67637 22.68048 22.68891 22.69600 22.70000 22.72542 22.76447 22.77487 41.49019 41.58698 217.69890 217.71026 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.053101 -0.064186 -0.320325 -0.193984 -0.012467 0.000985 -0.462625 -0.452044 -0.399570 -0.390835 -0.438269 -0.466811 -0.343625 0.552719 0.396872 -0.068916 -0.465336 -0.373892 -0.357956 -0.420894 -0.204718 -0.211895 -0.209855 -0.199607 -0.120478 -0.114626 0.201059 0.191196 0.195979 0.199704 0.204554 0.224122 0.202044 0.193681 0.207652 0.194463 0.208724 0.248389 0.234645 0.238709 0.223879 0.170479 0.245494 0.244240 0.260240 0.285215 0.256561 0.254789 0.257073 0.252549 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.053101 -0.064186 -0.320325 -0.193984 0.188593 0.192182 -0.066942 -0.023367 -0.003845 0.011279 0.018844 0.006543 -0.119746 0.552719 0.396872 0.101563 -0.219842 -0.129653 -0.097715 -0.135679 0.051843 0.042894 0.047219 0.052941 -0.120478 -0.114626 0.00000 1.88081312e+00 2.40706862e-01 -5.97424606e-01 2.62363555e+02 1.31124559e+01 3.03723614e+02 -5.79400464e+00 1.82044032e+01 2.07042095e+02 -2.2789 -0.0017 -0.0017 -0.0004 6.1309 8.2063 14.9388 23.7472 26.1136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7046 23.2203 25.6386 26.3790 30.0427 39.5492 50.6557 68.8514 73.7582 94.9967 112.2495 127.4441 145.7867 161.2868 166.0215 183.9168 205.0891 226.0156 247.8380 274.0542 285.0634 306.6876 318.0308 327.4257 340.2482 391.4391 403.5749 407.3650 411.2909 422.3028 437.5806 451.1737 468.3133 490.7578 512.0799 530.8750 585.8900 622.3244 625.8245 658.4113 660.3316 676.6137 692.9248 718.1055 727.3589 781.5949 793.3889 801.5528 820.4855 833.5298 834.8512 844.0194 848.6264 853.3788 873.4374 894.4570 905.4265 906.7268 938.5296 953.5048 959.5976 968.3263 971.3747 982.7991 995.5900 1000.9441 1001.2356 1012.7981 1051.2071 1060.3467 1070.5147 1071.6352 1072.3212 1096.1738 1105.1451 1107.9389 1113.6700 1128.3564 1149.1065 1174.5026 1177.7086 1181.0409 1185.3561 1202.2709 1209.5763 1236.9224 1244.1353 1262.5043 1267.2847 1274.9509 1282.2738 1290.3346 1294.2940 1304.3065 1315.0322 1318.1646 1326.3486 1337.6582 1341.8849 1346.3781 1353.1337 1362.8205 1374.3315 1378.8859 1382.9662 1388.9746 1399.7622 1425.1121 1463.5533 1464.8937 1471.1673 1471.4188 1474.3978 1474.8968 1477.0313 1585.8357 1588.2034 1596.1771 1601.0306 1644.3290 2853.0653 2923.8890 2942.0965 2950.3108 2953.3612 2962.9627 2969.4563 2970.3298 2983.3672 2986.9212 2991.5312 3023.3406 3032.9444 3040.2503 3054.8319 3055.7153 3123.7401 3132.2601 3143.4361 3160.5761 3169.6868 3170.9111 3172.6915 3185.2107 7.7350 6.3188 6.4099 4.9462 5.5477 4.1089 4.6368 4.5291 3.5834 3.5462 5.8441 7.4282 5.2673 1.8298 4.6359 2.8770 7.2471 5.0518 4.5917 5.5059 4.6091 4.4052 2.0639 4.5344 3.7085 5.1589 3.2173 2.9369 3.2502 4.8076 3.2292 4.6954 3.7848 3.3838 3.0910 2.3652 3.5135 6.8455 7.0675 1.3255 5.6359 4.4142 3.1123 4.3670 3.7760 2.1394 2.1487 1.5470 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