Gaussian 09 GINC-KIMIK2079 CBGUSER 000253021 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.2915999999998 0 1 AuxInfo=1/0/N:21,27,28,22,17,18,23,25,24,26,19,20,9,10,13,15,14,16,11,12,3,4,7,8,5,6,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.2/rA:50NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s6;s6;s4;s4;s5;s5;s7;s8;s7;s8;s9;s10;s11;s12;s17s18;s19s20;s13;s14;s15;s16;s23s25;s24s26;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14516.inp" -scrdir="/scratch/" chk=000253021.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 000253021 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 2 3 5 6 4 29 30 9 10 11 12 7 8 13 15 14 16 17 31 18 32 19 33 20 34 23 35 24 36 25 37 26 38 21 39 21 40 22 41 22 42 43 44 27 45 28 46 27 47 28 48 49 50 1.369 1.5074 1.4655 1.3031 1.5098 1.1137 1.1171 1.4018 1.4028 1.404 1.4036 1.4921 1.4865 1.4042 1.403 1.4028 1.4028 1.3981 1.0887 1.3969 1.0911 1.397 1.0888 1.3966 1.0894 1.3965 1.0895 1.3973 1.089 1.3978 1.0893 1.3973 1.0898 1.3982 1.0885 1.3991 1.0884 1.3988 1.0889 1.3991 1.0891 1.088 1.088 1.3994 1.0886 1.3989 1.0884 1.3981 1.0884 1.3988 1.0884 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 4 4 29 3 3 9 1 1 11 2 2 7 6 6 13 6 6 14 4 4 17 4 4 18 5 5 19 5 5 20 7 7 23 8 8 24 7 7 25 8 8 26 9 9 21 10 10 21 11 11 22 12 12 22 17 17 18 19 19 20 13 13 27 14 14 28 15 15 27 16 16 28 23 23 25 24 24 26 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 5 5 6 4 29 30 29 30 30 9 10 10 11 12 12 7 8 8 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 23 35 35 24 36 36 25 37 37 26 38 38 21 39 39 21 40 40 22 41 41 22 42 42 18 43 43 20 44 44 27 45 45 28 46 46 27 47 47 28 48 48 25 49 49 26 50 50 110.0263 121.6024 112.2801 125.519 114.4431 106.2358 107.7141 111.4145 110.2547 106.3642 120.3811 119.8696 119.7493 116.5239 122.6879 120.7846 115.4053 129.5985 114.9921 119.5171 120.5049 119.9765 119.926 119.9739 120.0803 120.0031 120.1699 119.8256 120.0571 119.6243 120.317 119.2244 120.1323 120.6406 119.268 120.2842 120.4478 119.8221 119.9339 120.244 119.8046 119.9096 120.2857 119.834 119.875 120.2892 119.7936 119.829 120.3751 120.1696 119.8295 120.0009 120.1301 119.9029 119.967 120.354 119.7051 119.9405 120.3282 119.6962 119.9754 119.8893 120.0675 120.0432 120.0383 119.9877 119.9739 120.2241 119.8204 119.9555 120.1531 119.8616 119.9852 120.2066 119.8036 119.9897 120.1642 119.8386 119.997 119.9365 119.9995 120.064 120.0026 119.9949 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 2 2 2 5 5 5 2 2 3 3 1 1 1 1 29 29 30 30 3 3 10 10 3 3 9 9 1 1 12 12 1 1 11 11 2 2 8 8 2 2 7 7 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 4 4 31 31 4 4 32 32 5 5 33 33 5 5 34 34 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 3 3 3 3 3 3 5 5 5 5 6 6 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 6 6 4 29 30 4 29 30 11 12 11 12 7 8 9 10 9 10 9 10 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 13 15 13 15 14 16 14 16 23 35 23 35 25 37 25 37 24 36 24 36 26 38 26 38 21 39 21 39 21 40 21 40 22 41 22 41 22 42 22 42 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 18 43 18 43 17 43 17 43 20 44 20 44 19 44 19 44 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 50 172.423 38.1521 -74.7305 161.8971 48.2523 64.0409 -59.3315 -172.9763 -137.3289 43.3548 89.3091 -90.0072 172.8675 -6.3543 -99.2045 80.8485 21.3364 -158.6106 139.1959 -40.7511 -179.5037 0.924 0.4433 -179.1289 179.5539 -0.921 -0.3934 179.1316 -179.7438 0.8574 -0.4135 -179.8124 179.9219 -0.0045 0.634 -179.2924 -130.2644 50.1766 49.0741 -130.4849 -118.4626 63.154 62.3129 -116.0705 -179.4959 0.5247 0.0655 -179.9139 179.3965 -1.1033 -0.1606 179.3396 -178.8572 1.0117 -0.4756 179.3933 178.6317 -1.9201 0.2509 179.699 -0.1684 179.9134 179.4053 -0.5129 0.0681 -179.8624 -179.4537 0.6158 0.0249 -179.7258 179.4206 -0.33 -0.4675 179.6571 179.4589 -0.4166 0.0907 -179.8694 -179.9299 0.1099 0.3924 -179.7385 -179.476 0.3931 0.0999 179.965 -179.3982 0.4669 0.0578 179.8774 -179.3873 0.4322 -0.158 179.8802 179.76 -0.2017 0.2082 -179.83 -179.8613 0.1004 0.1374 -179.7299 179.8875 0.0201 0.0869 179.9543 179.962 -0.1707 -0.1517 179.937 179.8084 -0.1029 -0.0849 179.9376 -179.9538 0.0686 0.056 179.9672 -179.8089 0.1023 -0.1413 179.8362 -179.9606 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 300 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= 116094 LenC2= 19669 LenP2D= 61175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.23D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00456 0.00829 0.00920 0.01379 0.01493 0.01534 0.01662 0.01737 0.01906 0.01932 0.02050 0.02055 0.02062 0.02069 0.02079 0.02082 0.02084 0.02089 0.02092 0.02093 0.02098 0.02102 0.02103 0.02104 0.02105 0.02106 0.02106 0.02108 0.02110 0.02111 0.02112 0.02112 0.02113 0.02114 0.02115 0.02117 0.02118 0.02119 0.02120 0.02123 0.02256 0.02446 0.04492 0.05541 0.05902 0.06314 0.10028 0.13490 0.15314 0.15918 0.15963 0.15971 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16017 0.16029 0.16036 0.21027 0.21784 0.21935 0.21992 0.22000 0.22003 0.22007 0.22013 0.22045 0.22481 0.22704 0.23061 0.23491 0.23568 0.23730 0.24173 0.24978 0.25109 0.25558 0.26351 0.27817 0.31274 0.31752 0.31847 0.32471 0.32732 0.34128 0.34647 0.34733 0.34858 0.34893 0.34912 0.34925 0.34938 0.34943 0.34960 0.34967 0.34978 0.34991 0.34993 0.34994 0.34998 0.35025 0.35036 0.35043 0.35049 0.35364 0.35961 0.41432 0.41491 0.41641 0.41653 0.41687 0.41691 0.41810 0.42012 0.43151 0.44468 0.45122 0.45215 0.45306 0.45423 0.45456 0.45568 0.45674 0.45812 0.45879 0.45902 0.45973 0.46067 0.46099 0.46192 0.47319 0.59916 0.85780 RFO step: Lambda=-3.96800999D-08. 1 2 0.00083873 0.00000034 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.63220 2.84033 2.73148 2.52158 2.88146 2.08315 2.08251 2.68029 2.68067 2.68176 2.68097 2.82466 2.83174 2.69038 2.69200 2.68627 2.68627 2.67052 2.07303 2.67016 2.07105 2.66616 2.07117 2.66526 2.06787 2.66764 2.06925 2.66710 2.07088 2.66303 2.06798 2.66576 2.06981 2.67274 2.07103 2.67344 2.07125 2.67320 2.07106 2.67329 2.07084 2.07115 2.06986 2.67233 2.07124 2.67255 2.07102 2.67583 2.07156 2.67356 2.07073 2.07094 2.07087 1.92327 2.18807 2.03679 2.16826 1.97910 1.87107 1.85853 1.92935 1.93042 1.89164 2.10819 2.09951 2.07530 2.07370 2.12340 2.08487 1.98815 2.22260 2.07097 2.11891 2.09917 2.06497 2.10504 2.10859 2.06877 2.10540 2.08653 2.09124 2.10462 2.07878 2.09978 2.09919 2.08711 2.09668 2.09287 2.09075 2.09946 2.10749 2.08788 2.08766 2.10902 2.08176 2.09240 2.10881 2.06433 2.11004 2.10570 2.08315 2.09428 2.09569 2.09279 2.09470 2.09640 2.09297 2.09381 2.09974 2.08666 2.09668 2.10664 2.08290 2.09358 2.08896 2.09695 2.09727 2.08299 2.10023 2.09996 2.10133 2.08758 2.09425 2.09641 2.09057 2.09620 2.10086 2.08971 2.09254 2.10009 2.08860 2.09448 2.08287 2.09994 2.10036 2.08625 2.09870 2.09823 -3.02424 0.67562 -1.27715 2.87166 0.84979 1.35978 -0.77460 -2.79647 -2.66058 0.53427 1.07116 -2.01718 -3.09529 0.10562 -1.54341 1.57738 0.55826 -2.60414 2.65346 -0.50893 3.11958 -0.01822 -0.00150 -3.13930 -3.12186 0.01736 -0.00068 3.13854 -3.08245 0.08066 0.00708 -3.11299 3.09138 -0.03466 0.00338 -3.12266 -2.64871 0.47480 0.43914 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0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00008 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00012 0.00024 0.00039 0.00038 0.00040 0.00007 0.00005 0.00008 -0.00011 -0.00005 0.00023 0.00029 -0.00023 0.00018 0.00050 0.00053 0.00053 0.00056 0.00047 0.00050 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00001 0.00008 0.00007 0.00008 0.00001 0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00015 -0.00010 -0.00052 -0.00047 -0.00021 -0.00006 0.00021 0.00037 0.00007 0.00006 0.00002 0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00010 0.00022 -0.00005 0.00007 -0.00010 -0.00004 0.00005 0.00011 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00009 -0.00012 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00006 -0.00002 -0.00005 0.00004 0.00001 -0.00008 -0.00012 -0.00005 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00010 -0.00010 0.00002 0.00004 0.00003 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00003 -0.00005 0.00000 -0.00002 0.00005 0.00002 0.00003 0.00000 0.00003 0.00005 0.00004 0.00006 -0.00010 -0.00010 0.00008 0.00004 0.00005 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00015 -0.00007 -0.00012 -0.00002 0.00007 0.00005 -0.00008 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00008 0.00008 0.00001 -0.00008 0.00002 0.00003 0.00000 -0.00002 0.00007 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00009 0.00012 -0.00004 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-0.00003 0.00001 0.00000 0.00003 -0.00006 -0.00001 -0.00002 0.00003 -0.00007 -0.00009 -0.00006 -0.00008 0.00005 -0.00001 -0.00006 -0.00012 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00001 -0.00009 -0.00007 0.00002 0.00004 0.00002 0.00005 0.00001 -0.00001 0.00003 0.00000 0.00007 -0.00001 0.00003 -0.00005 -0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00003 0.00002 0.00005 -0.00004 -0.00007 0.00002 -0.00001 0.00006 0.00002 0.00005 0.00001 0.00003 0.00005 0.00002 0.00004 2.63209 2.84023 2.73157 2.52161 2.88151 2.08316 2.08250 2.68031 2.68069 2.68175 2.68096 2.82467 2.83170 2.69037 2.69203 2.68632 2.68629 2.67054 2.07304 2.67016 2.07106 2.66616 2.07117 2.66528 2.06788 2.66764 2.06926 2.66709 2.07088 2.66305 2.06798 2.66579 2.06981 2.67275 2.07104 2.67346 2.07125 2.67321 2.07106 2.67330 2.07084 2.07115 2.06988 2.67236 2.07125 2.67258 2.07102 2.67584 2.07156 2.67355 2.07074 2.07094 2.07087 1.92342 2.18800 2.03667 2.16824 1.97917 1.87112 1.85845 1.92936 1.93039 1.89161 2.10819 2.09953 2.07528 2.07369 2.12331 2.08495 1.98816 2.22253 2.07099 2.11894 2.09917 2.06495 2.10511 2.10857 2.06872 2.10542 2.08652 2.09124 2.10463 2.07878 2.09977 2.09916 2.08702 2.09681 2.09282 2.09073 2.09953 2.10749 2.08791 2.08763 2.10904 2.08173 2.09241 2.10884 2.06432 2.11002 2.10573 2.08315 2.09424 2.09569 2.09279 2.09470 2.09640 2.09297 2.09381 2.09970 2.08672 2.09665 2.10660 2.08296 2.09357 2.08895 2.09695 2.09728 2.08305 2.10019 2.09993 2.10136 2.08756 2.09425 2.09642 2.09057 2.09620 2.10086 2.08970 2.09256 2.10010 2.08859 2.09449 2.08284 2.09994 2.10039 2.08624 2.09871 2.09824 -3.02439 0.67557 -1.27616 2.87256 0.85074 1.36068 -0.77378 -2.79561 -2.66061 0.53441 1.07116 -2.01701 -3.09579 0.10600 -1.54377 1.57702 0.55802 -2.60438 2.65317 -0.50922 3.11959 -0.01821 -0.00149 -3.13929 -3.12184 0.01744 -0.00066 3.13862 -3.08234 0.08074 0.00703 -3.11308 3.09131 -0.03477 0.00348 -3.12260 -2.64848 0.47497 0.43857 -2.72116 -2.37837 0.80651 0.82593 -2.27237 3.11691 -0.00557 -0.00689 -3.12937 -3.11453 0.03067 0.00948 -3.12851 -3.11028 0.03318 -0.01101 3.13245 3.09691 -0.03262 -0.00228 -3.13180 0.00240 3.13938 3.14018 -0.00602 0.00190 -3.13627 -3.13735 0.00766 -0.01152 -3.13712 3.10846 -0.01713 -0.00961 -3.13934 3.11639 -0.01334 0.00199 -3.13261 3.12447 -0.01013 0.01356 -3.13067 -3.12992 0.00904 -0.00718 -3.13644 3.13072 0.00145 0.01307 -3.13272 -3.14067 -0.00327 -0.00114 3.13617 -3.13811 -0.00080 -0.00100 -3.13831 3.13718 -0.00014 0.00541 -3.13260 3.13092 -0.00709 0.00517 -3.14001 3.13483 -0.01035 0.00053 3.13686 3.13510 -0.01176 -0.00266 3.13813 3.14157 -0.00082 0.00205 -3.13428 3.13130 -0.00503 -0.01055 3.13184 3.13525 -0.00555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.003388 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.255999e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 2 3 5 6 4 29 30 9 10 11 12 7 8 13 15 14 16 17 31 18 32 19 33 20 34 23 35 24 36 25 37 26 38 21 39 21 40 22 41 22 42 43 44 27 45 28 46 27 47 28 48 49 50 1.3929 1.503 1.4454 1.3344 1.5248 1.1024 1.102 1.4183 1.4185 1.4191 1.4187 1.4947 1.4985 1.4237 1.4245 1.4215 1.4215 1.4132 1.097 1.413 1.096 1.4109 1.096 1.4104 1.0943 1.4117 1.095 1.4114 1.0959 1.4092 1.0943 1.4107 1.0953 1.4144 1.0959 1.4147 1.0961 1.4146 1.096 1.4146 1.0958 1.096 1.0953 1.4141 1.0961 1.4143 1.0959 1.416 1.0962 1.4148 1.0958 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 29 3 3 9 1 1 11 2 2 7 6 6 13 6 6 14 4 4 17 4 4 18 5 5 19 5 5 20 7 7 23 8 8 24 7 7 25 8 8 26 9 9 21 10 10 21 11 11 22 12 12 22 17 17 18 19 19 20 13 13 27 14 14 28 15 15 27 16 16 28 23 23 25 24 24 26 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 5 5 6 4 29 30 29 30 30 9 10 10 11 12 12 7 8 8 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 23 35 35 24 36 36 25 37 37 26 38 38 21 39 39 21 40 40 22 41 41 22 42 42 18 43 43 20 44 44 27 45 45 28 46 46 27 47 47 28 48 48 25 49 49 26 50 50 110.1955 125.3671 116.6996 124.2321 113.3939 107.2046 106.486 110.5437 110.605 108.3832 120.7902 120.2933 118.9061 118.8144 121.6616 119.4544 113.9127 127.3458 118.6579 121.4047 120.2735 118.3139 120.61 120.8134 118.5318 120.6307 119.5496 119.8194 120.5856 119.1055 120.3087 120.2749 119.5825 120.131 119.9125 119.7911 120.2904 120.7501 119.627 119.6139 120.838 119.2761 119.8858 120.8261 118.2773 120.8963 120.6475 119.3558 119.9932 120.0742 119.908 120.0172 120.1148 119.9185 119.9664 120.306 119.5569 120.1308 120.7015 119.3415 119.9536 119.6884 120.1462 120.1649 119.3465 120.3344 120.3187 120.3975 119.6094 119.9918 120.1155 119.7807 120.1037 120.3707 119.7318 119.8938 120.3265 119.6682 120.0048 119.3397 120.3178 120.3418 119.5334 120.2466 120.2199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 2 2 2 5 5 5 2 2 3 3 1 1 1 1 29 29 30 30 3 3 10 10 3 3 9 9 1 1 12 12 1 1 11 11 2 2 8 8 2 2 7 7 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 4 4 31 31 4 4 32 32 5 5 33 33 5 5 34 34 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 2 3 3 3 3 3 3 5 5 5 5 6 6 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 6 6 4 29 30 4 29 30 11 12 11 12 7 8 9 10 9 10 9 10 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 13 15 13 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0.7496 -179.4915 -179.9422 -0.1833 -0.0663 179.6871 -179.802 -0.0486 -0.0577 -179.8111 179.7455 -0.0078 0.306 -179.4838 179.3864 -0.4034 0.2976 -179.9126 179.6166 -0.5936 0.0305 179.7269 179.627 -0.6767 -0.1502 179.8057 179.9978 -0.0463 0.1143 -179.582 179.4075 -0.2888 -0.6061 179.4379 179.6357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:21,27,28,22,17,18,23,25,24,26,19,20,9,10,13,15,14,16,11,12,3,4,7,8,5,6,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.2/rA:50NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s6;s6;s4;s4;s5;s5;s7;s8;s7;s8;s9;s10;s11;s12;s17s18;s19s20;s13;s14;s15;s16;s23s25;s24s26;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.368985 0.000000 1.507408 2.357918 0.000000 2.536754 3.062225 1.509770 0.000000 1.465549 2.474806 2.468860 3.052959 0.000000 2.375941 1.303120 3.618071 4.223846 2.996049 0.000000 3.679427 2.364888 4.672806 5.139760 4.457918 1.492065 0.000000 3.048722 2.525352 4.508529 5.131599 3.006731 1.486540 2.512022 0.000000 3.457804 4.232979 2.526918 1.401831 3.432373 5.293072 6.333413 5.950869 0.000000 3.294399 3.230420 2.521270 1.402801 3.992816 4.257916 4.796756 5.376084 2.425809 0.000000 2.440647 3.603752 3.252474 4.059918 1.403987 4.040809 5.527911 3.754426 4.191678 5.195351 0.000000 2.517936 3.066167 3.339810 3.312875 1.403647 3.313859 4.639661 3.151276 3.447675 3.996743 2.441037 0.000000 4.710524 3.501709 5.798832 6.442003 5.449290 2.502531 1.404229 3.009750 7.643906 6.157576 6.320393 5.733035 0.000000 4.120227 3.570990 5.497245 5.819133 3.782098 2.501647 3.116592 1.402785 6.488387 5.922082 4.577182 3.389323 3.571058 0.000000 4.288714 2.942807 4.939481 5.055303 5.134325 2.513933 1.402990 3.662410 6.272002 4.342494 6.371654 5.114643 2.430835 3.987319 0.000000 3.347866 3.238989 4.844508 5.751053 3.169534 2.502241 3.562255 1.402774 6.485052 6.253618 3.372933 3.689544 3.721044 2.430668 4.853222 0.000000 4.675570 5.242728 3.810703 2.424846 4.566964 6.201933 7.097761 6.860191 1.398096 2.797047 5.398822 4.222215 8.470024 7.182054 6.812568 7.553271 0.000000 4.555337 4.473124 3.806413 2.425289 5.000076 5.346372 5.770192 6.367735 2.798063 1.396875 6.207962 4.679517 7.158953 6.674623 5.095155 7.354618 2.421193 0.000000 3.730084 4.802847 4.484742 5.027625 2.416168 5.058915 6.541963 4.462617 4.841128 6.167695 1.396970 2.804479 7.298418 4.960867 7.384817 4.019972 5.862254 6.994915 0.000000 3.780684 4.415777 4.549367 4.452967 2.416094 4.501669 5.814107 3.969086 4.221762 5.207674 2.805073 1.396601 6.796962 3.896854 6.338703 4.283837 4.812912 5.694979 2.423466 0.000000 5.126543 5.344175 4.311519 2.801780 5.242950 6.227576 6.856407 7.047550 2.423755 2.422958 6.296981 4.780586 8.258329 7.269647 6.305609 7.944069 1.398229 1.399085 6.865203 5.521644 0.000000 4.253520 5.132259 5.018644 5.194082 2.789362 5.251410 6.666542 4.555676 4.857298 6.176086 2.425499 2.425104 7.510530 4.663244 7.373019 4.432167 5.605123 6.777019 1.398782 1.399057 6.527114 0.000000 5.966357 4.682040 6.918752 7.456000 6.774235 3.785542 2.423310 4.341135 8.707306 6.968026 7.697771 6.979837 1.396479 4.680775 2.799710 5.079778 9.432219 7.857389 8.679688 8.051626 9.054314 8.839955 0.000000 5.145159 4.813211 6.567204 6.927936 4.524413 3.783187 4.412984 2.422513 7.434298 7.164057 4.997187 4.077923 4.608584 1.397251 5.338620 2.800386 8.119280 7.871789 5.042926 4.136745 8.325497 4.638321 5.653396 0.000000 5.642171 4.283321 6.220814 6.303028 6.525807 3.794215 2.423567 4.815636 7.537817 5.438916 7.741125 6.484334 2.800025 5.004450 1.397849 5.957010 7.984357 6.046162 8.753332 7.670854 7.325444 8.724699 2.421880 6.260495 0.000000 4.554315 4.573995 6.035431 6.873533 4.031341 3.783530 4.735981 2.422438 7.434567 7.441489 3.931768 4.333238 4.722843 2.800176 6.010052 1.397330 8.451568 8.456320 4.128610 4.506047 8.921282 4.411267 5.983983 2.422859 7.041324 0.000000 6.360115 4.998924 7.102428 7.399222 7.236497 4.291236 2.799240 5.091634 8.663681 6.665274 8.323297 7.303196 2.423991 5.297624 2.423869 6.052894 9.220696 7.377901 9.329880 8.436788 8.646337 9.382527 1.399353 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4.635905 5.879206 5.116421 5.847059 3.443873 6.277550 7.761525 5.719580 5.493125 7.209131 2.171907 3.924024 8.636170 6.336076 8.515287 5.051474 6.613615 8.097434 1.095958 3.438275 7.841937 2.181437 10.022206 6.355239 9.916396 5.088820 10.607143 5.769611 4.452155 5.972280 4.552526 7.705226 2.501729 5.018164 8.355511 7.075955 8.105208 4.906905 6.693481 9.143835 0.000000 4.666013 5.136766 5.651723 5.661168 3.438364 5.062927 6.116026 4.606615 5.284766 6.502878 3.915726 2.169051 6.973566 4.392325 6.637827 5.054192 5.830148 6.956211 3.436981 1.095843 6.652839 2.179482 8.130345 4.649655 7.844278 5.291531 8.526217 5.100643 5.802140 6.614908 4.925780 7.051751 5.011461 2.499358 6.937704 4.504041 6.290160 5.603575 5.921880 7.789159 4.347251 0.000000 6.202269 6.326407 5.465235 3.940596 6.524237 7.312871 7.622326 8.405158 3.443334 3.443928 7.339980 6.392919 9.002164 8.999860 6.763221 9.149200 2.181421 2.181956 7.955849 7.103071 1.096004 7.855330 9.559716 10.184470 7.491280 10.323518 8.890770 10.800514 5.950791 5.946273 4.347779 4.351995 7.733027 6.020364 9.754019 8.686577 5.685037 8.961055 2.513031 2.512927 8.737864 7.302252 0.000000 5.379479 6.320474 6.156399 6.472886 3.935513 6.441029 7.771517 5.763646 5.916073 7.659603 3.444028 3.446960 8.602905 5.845449 8.462867 5.571848 6.688547 8.273545 2.183093 2.182969 7.843106 1.095324 9.909465 5.741246 9.787212 5.477248 10.453222 5.559049 5.845527 7.154094 5.127482 8.263039 4.349751 4.350428 8.371153 6.339386 8.081060 5.885412 6.603500 9.261033 2.517939 2.514750 8.568657 0.000000 7.051271 5.756667 8.040733 8.515239 7.764130 4.716676 3.453293 5.046166 9.629108 8.099103 8.904947 7.663220 2.173257 4.916616 3.917466 5.970448 10.288439 8.872394 9.830100 8.717028 9.944756 9.750827 1.096054 5.747293 3.438277 6.660084 2.179609 6.570532 8.954435 7.739198 10.122916 7.363013 9.196562 6.967441 2.494313 4.532116 5.011655 6.397652 11.215693 8.808690 10.747307 8.884799 10.650321 10.618963 0.000000 6.192806 5.840280 7.690679 8.316865 5.651958 4.710218 5.144781 3.452858 8.740966 8.790241 6.289441 4.990174 4.871185 2.174748 6.314735 3.920169 9.565567 9.612445 6.343151 5.048875 9.978052 5.762063 5.850799 1.095934 7.096882 3.439626 6.901875 2.180816 8.116345 8.118999 8.630498 8.713791 7.002649 4.843478 4.220567 2.501752 6.791771 5.015463 10.065990 10.146298 7.101071 4.932735 10.754026 6.160755 6.025697 0.000000 6.157400 4.856982 6.502251 6.227307 7.131968 4.703198 3.453875 5.970897 7.277040 5.223075 8.490454 6.996487 3.918476 6.266925 2.172524 7.155043 7.462317 5.476688 9.548310 8.251032 6.649788 9.450316 3.437466 7.618690 1.096221 8.360249 2.180359 8.570732 7.602788 6.222832 8.135272 4.533443 8.824929 6.076218 5.013393 5.624861 2.514832 7.268917 8.428374 5.038535 10.572460 8.409512 7.117662 10.412624 4.346521 8.058074 0.000000 4.959180 5.258006 6.194812 7.449518 4.554629 4.710212 5.828059 3.449760 8.002450 8.317752 4.357457 5.026001 5.878388 3.915564 7.156409 2.172775 9.268644 9.543293 4.671432 5.285634 9.975230 5.129680 7.206245 3.438725 8.278927 1.095782 8.309505 2.180111 6.157071 6.436803 7.606025 8.177687 4.421381 5.573866 5.070421 5.011376 7.415866 2.500587 9.831566 10.289106 4.970113 5.978107 10.991429 5.722802 7.510956 4.347790 9.274342 0.000000 7.487472 6.095137 8.143505 8.218659 8.384322 5.445508 3.951019 6.317000 9.334311 7.417520 9.685976 8.228600 3.445631 6.338696 3.444715 7.442134 9.703232 7.875605 10.702538 9.403820 9.034755 10.582437 2.182973 7.462542 2.184898 8.411821 1.095895 8.429842 9.194937 7.787797 10.059507 6.641480 10.000205 7.348145 4.344953 5.702261 4.356219 7.716673 10.661630 7.522543 11.700433 9.515543 9.560823 11.503796 2.515257 7.750297 2.515944 9.319091 0.000000 6.323859 6.358009 7.760571 8.735707 5.676391 5.443489 6.277371 3.945549 9.153319 9.485512 5.775064 5.498761 6.058297 3.442472 7.623167 3.443878 10.225613 10.525697 5.713041 5.419867 10.869559 5.535056 7.235130 2.182285 8.586053 2.182482 8.424288 1.095858 7.894109 8.147391 8.808812 9.406255 6.235115 5.816177 5.170566 4.346696 8.022918 4.347421 10.700577 11.206998 6.147803 5.671043 11.774360 5.856641 7.371415 2.515944 9.609180 2.514332 9.348784 0.000000 0.2044765 0.1694812 0.1042184 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= 314 314 314 315 315 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 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= 116094 LenC2= 19498 LenP2D= 60283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.82D-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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1111.49140648471 -1111.60215751124 -0.110751026532 -1111.75317269679 -0.151015185543 -1111.23507309295 0.518099603833 -1111.84199521872 -0.606922125765 -1111.88976316152 -0.047767942803 -1111.89222607113 -0.002462909605 -1111.89232035849 -0.000094287367 -1111.89234761491 -0.000027256417 -1111.89235241670 -0.000004801788 -1111.89239798375 -0.000045567049 -1111.89241588469 -0.000017900946 -1111.89240665989 0.000009224802 -1111.89241649966 -0.000009839767 -1111.89241697653 -0.000000476874 -1111.89241697960 -0.000000003069 -1111.89241698006 -0.000000000460 -1111.89241698019 -0.000000000129 -1111.89241698014 0.000000000049 -1111.89241698 19 1.107200992840e+03 -7.488051169088e+03 2.816654304767e+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. 3.54548633e-01 -7.79321340e-01 -3.73004973e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020090768 -0.004559369 -0.008864646 -0.001236717 0.018897017 0.010369114 -0.000612645 -0.000174103 0.020749366 -0.004948553 -0.004626974 0.010925191 -0.005484353 0.003885155 0.014333132 -0.013877294 0.001403107 -0.009840655 0.012200312 -0.008233463 0.000150615 0.005199089 0.006334000 0.008587352 0.002853653 -0.004139760 0.001381358 -0.007462262 0.005557236 0.001110753 0.001490279 0.001132895 0.001810586 -0.002085514 0.008007326 -0.001579067 -0.003704115 -0.005828381 0.000574507 -0.002542298 0.003002606 -0.004959311 0.005108615 0.004935711 -0.001399083 0.001313258 -0.002091651 0.005540284 0.008967121 -0.005499527 -0.002998675 -0.003628300 0.007999514 -0.005322479 0.003530251 -0.008374204 0.006921961 0.001210492 -0.000485412 -0.008833274 0.005536252 0.003557336 -0.008081456 0.002479671 -0.008719473 -0.004922523 -0.009427631 -0.001428136 0.003767032 -0.001779314 -0.000698609 -0.009675845 0.004330587 0.008055369 -0.004297029 -0.001546517 -0.006412158 0.007631217 -0.007898612 0.007464055 -0.001736012 -0.003093342 -0.009741031 -0.002169147 -0.001636448 0.002465800 -0.005133772 -0.001722583 -0.007449830 -0.005993096 0.001047316 -0.003923676 0.003278534 -0.002108512 0.000936290 0.002180701 -0.001357179 0.001835067 0.003879359 -0.000851290 0.003360767 -0.001382386 -0.000735632 -0.003615281 0.001442221 0.000245606 0.003714551 -0.002733588 0.003933712 -0.001221001 -0.000889184 0.000709692 0.001256700 0.003616618 0.004395160 -0.002226287 -0.001645762 -0.001387303 0.004427746 -0.002513659 0.000747130 -0.004067349 0.002632459 0.000492073 -0.000068073 -0.004414065 0.003056713 0.002003404 -0.004169374 0.001192046 -0.004649699 -0.002251006 -0.004783976 -0.000322636 0.001755403 -0.001028937 -0.001238699 -0.004996208 0.001048356 0.004444139 -0.002855312 -0.000728467 -0.003745066 0.003576324 -0.003817889 0.003831504 -0.001226883 -0.001692470 -0.004967446 -0.001330595 0.020749366 0.005609680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.90930408823 -1111.90931721994 -0.000013131708 -1111.90931705692 0.000000163020 -1111.90931724947 -0.000000192552 -1111.90931726009 -0.000000010620 -1111.90931726420 -0.000000004106 -1111.90931726441 -0.000000000215 -1111.90931726444 -0.000000000032 -1111.90931726 8 1.106000037089e+03 -7.399500495446e+03 2.773019395291e+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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.047637 -14.020536 -9.945726 -9.935990 -9.932457 -9.916078 -9.909707 -9.909610 -9.909058 -9.907573 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0.103739 0.107274 0.112285 0.115177 0.125054 0.126567 0.130014 0.131755 0.134036 0.135201 0.137086 0.139597 0.140396 0.143412 0.145815 0.148298 0.154041 0.158763 0.162060 0.165150 0.171846 0.180266 0.188420 0.190638 0.199845 0.204415 0.210561 0.213242 0.220253 0.224204 0.231412 0.232654 0.234932 0.240732 0.247250 0.251902 0.259459 0.264203 0.264663 0.266527 0.278293 0.279699 0.285610 0.289750 0.291243 0.295694 0.302961 0.306535 0.311209 0.315454 0.320927 0.330529 0.335712 0.337247 0.341699 0.342598 0.346173 0.350240 0.351878 0.358213 0.362006 0.367243 0.367932 0.369728 0.371274 0.376449 0.378253 0.381604 0.383168 0.385273 0.390191 0.395557 0.398438 0.400697 0.404418 0.407479 0.410796 0.417296 0.418228 0.419788 0.429447 0.432022 0.433325 0.435918 0.442555 0.444364 0.447087 0.448369 0.457817 0.465284 0.469588 0.472542 0.479324 0.481366 0.503219 0.504751 0.509916 0.517881 0.520644 0.536134 0.539790 0.542966 0.566838 0.567932 0.578288 0.580528 0.596155 0.607271 0.609069 0.619109 0.622612 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0.20341 0.15404 1.17441 0.81400 0.75829 0.37150 0.85610 0.89552 0.82984 -0.05240 -0.15588 0.01601 1.17439 0.81398 0.76338 0.35442 0.82314 0.83238 0.91246 0.16424 -0.10090 -0.21203 1.17432 0.81389 0.75561 0.41602 0.84889 0.90724 0.82812 0.04833 0.06625 0.21308 1.17438 0.81383 0.75204 0.47907 0.91397 0.89169 0.78722 -0.21656 -0.09464 0.18552 1.17435 0.81384 0.75150 0.44584 0.81177 0.88832 0.90093 0.17505 -0.08137 -0.18484 1.17440 0.81404 0.75338 0.55620 0.85941 0.91851 0.83092 0.11429 0.20244 0.15510 1.17441 0.81403 0.75523 0.55393 0.87276 0.89953 0.83409 0.19871 0.09393 0.18828 1.17436 0.81407 0.74982 0.54138 0.80834 0.88577 0.92825 0.22547 0.08171 0.19670 1.17436 0.81402 0.75371 0.53596 0.80299 0.91353 0.90343 0.21295 0.13271 0.08350 1.17438 0.81397 0.75170 0.56623 0.91356 0.92532 0.77262 0.06521 0.15768 0.24059 1.17439 0.81397 0.75214 0.56057 0.79079 0.91319 0.90476 0.19822 0.09563 0.18208 1.17439 0.81395 0.75309 0.56267 0.95326 0.89126 0.76371 0.19928 0.06533 0.21254 1.17439 0.81397 0.75383 0.54997 0.80022 0.89762 0.91085 0.18904 0.05505 0.19728 1.17442 0.81415 0.75547 0.52207 0.87202 0.89944 0.83264 0.18242 0.01418 0.16408 1.17442 0.81415 0.75530 0.51950 0.85604 0.91894 0.82939 0.06985 0.16501 0.13077 1.17442 0.81415 0.75502 0.52958 0.78696 0.89994 0.91699 0.22796 0.11400 -0.00103 1.17442 0.81413 0.75630 0.52763 0.78112 0.88566 0.93662 0.18953 -0.00280 0.14746 1.17443 0.81417 0.75565 0.53400 0.86182 0.90111 0.83788 0.12007 0.04609 0.19579 1.17441 0.81419 0.75377 0.53819 0.79027 0.90650 0.90926 0.21400 0.13900 0.01441 1.17441 0.81413 0.75440 0.52205 0.93730 0.89755 0.77101 0.16027 -0.01574 0.22386 1.17441 0.81415 0.75469 0.52719 0.79789 0.89848 0.90942 0.22529 0.01766 0.11405 1.17441 0.81413 0.75388 0.52831 0.91621 0.91707 0.77249 -0.03135 0.14896 0.24265 1.17441 0.81414 0.75484 0.52574 0.79279 0.90468 0.90819 0.17682 0.08451 0.08830 1.17442 0.81416 0.75495 0.53373 0.91947 0.90952 0.77139 0.03370 0.10622 0.23042 1.17442 0.81416 0.75548 0.54232 0.79275 0.91669 0.89072 0.20690 0.14708 0.00127 0.51573 0.26629 0.51335 0.24279 0.51553 0.24574 0.51465 0.23759 0.51527 0.24301 0.51460 0.23026 0.51530 0.23133 0.51536 0.22478 0.51340 0.21958 0.51585 0.23108 0.51624 0.25901 0.51630 0.25796 0.51620 0.25939 0.51593 0.25877 0.51610 0.25679 0.51579 0.25695 0.51643 0.25970 0.51612 0.25785 0.51655 0.26081 0.51633 0.25883 0.51620 0.25767 0.51597 0.25706 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 N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250868 -0.047636 -0.592546 0.492608 0.474553 -0.071738 0.313483 0.304607 -0.378688 -0.384890 -0.405874 -0.327164 -0.381268 -0.385727 -0.389477 -0.342211 -0.230893 -0.233366 -0.217977 -0.210071 -0.241004 -0.253984 -0.239236 -0.233226 -0.236755 -0.224416 -0.247987 -0.241800 0.217988 0.243863 0.238723 0.247762 0.241718 0.255140 0.253371 0.259857 0.267015 0.253074 0.224751 0.225730 0.224408 0.225294 0.227105 0.227267 0.223872 0.226033 0.222638 0.224843 0.226126 0.226973 0.00000 2.54234147e-01 -7.22808948e-01 -1.56365119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6462 -1.8372 -0.3974 1.9877 -155.8572 -146.6761 -155.8187 -0.9702 1.8600 -5.3698 -3.0732 6.1079 -3.0347 -0.9702 1.8600 -5.3698 -24.6142 -3.0231 -13.5490 -5.9522 -10.4729 -40.3383 15.1222 -26.0401 -28.3375 -12.8426 -7160.4543 -5543.4571 -1017.1765 -247.4692 -192.0729 -143.4137 68.6464 -103.8842 220.3897 -2073.7065 -1403.5643 -1132.5583 -32.1815 -41.5015 -11.6004 0 -1111.9093173 8.192E-9 1.548E-5 -2.284844,4.5410545,-2.2562106,-0.7213089,1.3828681,-3.9922815 C01 [X(C26H22N2)] 0.2542341 -0.7228089 -0.1563651 @ -0.000025769 0.000096314 0.000050396 0.000038246 -0.000025988 0.000010231 -0.000006478 -0.000051400 -0.000029806 0.000000090 0.000013195 0.000004273 0.000002108 -0.000048934 -0.000012894 -0.000011135 -0.000017955 -0.000063121 -0.000013812 -0.000013197 0.000016545 0.000023000 0.000043647 0.000023861 0.000007520 -0.000003993 -0.000007429 0.000006066 -0.000007932 -0.000009325 0.000004994 -0.000011116 0.000008225 -0.000000455 0.000022121 0.000002092 0.000009451 0.000009417 0.000005142 -0.000024005 -0.000026663 -0.000008752 0.000007018 0.000007893 0.000004372 0.000000526 0.000005063 -0.000002056 0.000001213 -0.000008055 -0.000005833 -0.000000505 0.000002076 -0.000002633 0.000004860 0.000003468 0.000012027 -0.000005446 -0.000009855 -0.000010146 0.000004762 0.000002446 -0.000007387 -0.000014276 0.000010933 0.000004325 0.000006094 -0.000003934 0.000004899 0.000005266 0.000017613 -0.000004836 -0.000000565 0.000004865 -0.000002249 -0.000009207 -0.000006473 -0.000001894 -0.000000557 0.000016728 -0.000006155 0.000000748 -0.000006744 0.000021291 0.000012449 -0.000004785 0.000009055 -0.000005067 -0.000012703 -0.000010271 0.000000162 -0.000004747 -0.000003781 0.000002115 0.000004936 -0.000000342 -0.000004770 0.000015753 -0.000000284 -0.000003731 0.000003349 0.000002898 -0.000005455 0.000003585 0.000007708 0.000004628 0.000000760 0.000001840 -0.000000428 0.000000297 -0.000002431 -0.000001948 0.000000533 0.000004410 0.000001850 -0.000006109 -0.000004164 0.000001124 -0.000002070 -0.000006874 -0.000003028 -0.000004941 -0.000004806 -0.000001641 -0.000006785 0.000002429 0.000001480 -0.000005357 -0.000007492 -0.000001157 -0.000006581 0.000000063 -0.000001154 0.000002493 -0.000000003 -0.000006186 0.000001349 0.000004586 0.000006167 0.000001580 -0.000000759 0.000000579 0.000001789 0.000007105 0.000000192 0.000001278 0.000001626 -0.000005930 0.000002834 0.000006324 340.2915999999998 AuxInfo=1/0/N:21,27,28,22,17,18,23,25,24,26,19,20,9,10,13,15,14,16,11,12,3,4,7,8,5,6,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.2/rA:50NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s6;s6;s4;s4;s5;s5;s7;s8;s7;s8;s9;s10;s11;s12;s17s18;s19s20;s13;s14;s15;s16;s23s25;s24s26;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000253021 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C26H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.2915999999998 0 1 AuxInfo=1/0/N:21,27,28,22,17,18,23,25,24,26,19,20,9,10,13,15,14,16,11,12,3,4,7,8,5,6,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.2/rA:50NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s6;s6;s4;s4;s5;s5;s7;s8;s7;s8;s9;s10;s11;s12;s17s18;s19s20;s13;s14;s15;s16;s23s25;s24s26;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26973.inp" -scrdir="/scratch/" chk=000253021-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253021 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000044 0.077603 0.024524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.723250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2408.5717097398 324 760 324 96 96 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 0 340.2915999999998 AuxInfo=1/0/N:21,27,28,22,17,18,23,25,24,26,19,20,9,10,13,15,14,16,11,12,3,4,7,8,5,6,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.2/rA:50NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s6;s6;s4;s4;s5;s5;s7;s8;s7;s8;s9;s10;s11;s12;s17s18;s19s20;s13;s14;s15;s16;s23s25;s24s26;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.392898 0.000000 1.503039 2.375879 0.000000 2.530633 3.051717 1.524805 0.000000 1.445439 2.521936 2.510126 3.236518 0.000000 2.410769 1.334359 3.658750 4.323798 3.075462 0.000000 3.708957 2.373127 4.704129 5.130079 4.501052 1.494748 0.000000 3.029738 2.540065 4.494406 5.331132 3.101539 1.498495 2.574520 0.000000 3.377057 4.134610 2.559472 1.418348 3.516632 5.294542 6.200651 6.094915 0.000000 3.387454 3.332302 2.553325 1.418550 4.320187 4.518699 4.913998 5.785889 2.443173 0.000000 2.465871 3.736099 3.100955 3.998725 1.419127 4.283104 5.759583 4.040537 4.039313 5.278903 0.000000 2.500960 3.060314 3.587764 3.844695 1.418707 3.256669 4.508330 3.143690 3.878711 4.732942 2.450853 0.000000 4.903393 3.645616 5.978777 6.524864 5.593690 2.545372 1.423686 3.007766 7.600527 6.307320 6.748746 5.563181 0.000000 4.232120 3.699888 5.710636 6.348912 4.018151 2.536825 3.111022 1.421515 6.962236 6.735119 4.946980 3.571837 3.191745 0.000000 4.171284 2.813435 4.811155 4.857342 5.099482 2.531902 1.424547 3.845708 5.950157 4.268287 6.442097 5.047663 2.445422 4.325340 0.000000 3.181591 3.168792 4.567406 5.702137 3.123743 2.539386 3.734228 1.421514 6.431170 6.382361 3.577140 3.584848 4.046235 2.443720 5.012384 0.000000 4.622315 5.154768 3.859962 2.459931 4.725364 6.242074 6.950205 7.123255 1.413179 2.824177 5.325045 4.779789 8.367769 7.842559 6.466144 7.626922 0.000000 4.630298 4.536542 3.855405 2.459387 5.351750 5.599409 5.831159 6.861607 2.823220 1.412986 6.318619 5.497764 7.213270 7.642997 4.961582 7.586643 2.446194 0.000000 3.763221 4.945822 4.402540 5.066595 2.454241 5.320282 6.785430 4.825144 4.778212 6.373177 1.410871 2.828103 7.704655 5.425530 7.504324 4.351267 5.896611 7.251557 0.000000 3.783020 4.454947 4.757435 4.950173 2.448996 4.530640 5.758854 4.095089 4.650295 5.934161 2.819900 1.410394 6.686330 4.202021 6.348311 4.345781 5.419376 6.556847 2.442087 0.000000 5.140451 5.324706 4.369234 2.844597 5.523617 6.377115 6.791267 7.467342 2.449628 2.450282 6.341252 5.520581 8.197359 8.156671 6.036958 8.144417 1.414351 1.414722 7.049863 6.332135 0.000000 4.284249 5.243492 5.097795 5.480076 2.840193 5.428994 6.792012 4.853474 5.057215 6.664489 2.450692 2.455157 7.683292 5.105282 7.471787 4.692909 5.947492 7.365423 1.414597 1.414644 7.054028 0.000000 6.133550 4.797407 7.070112 7.466983 6.901820 3.840020 2.464711 4.406054 8.579869 7.018647 8.104347 6.808361 1.411654 4.423868 2.821433 5.445575 9.211514 7.777603 9.072456 7.933088 8.850507 9.002345 0.000000 5.233991 4.931011 6.737029 7.475528 4.762135 3.835704 4.460377 2.463646 7.973570 8.001368 5.385729 4.298289 4.311321 1.411367 5.717747 2.824255 8.897647 8.924184 5.586751 4.537379 9.341499 5.197528 5.465263 0.000000 5.564043 4.198535 6.113088 6.063885 6.506328 3.829536 2.464273 5.013725 7.158871 5.263155 7.849016 6.393420 2.822291 5.299022 1.409216 6.194723 7.526923 5.752627 8.901362 7.649836 6.899211 8.821491 2.442762 6.629902 0.000000 4.431986 4.546444 5.804039 6.940061 4.044628 3.835031 4.910223 2.460703 7.522351 7.710283 4.173381 4.318832 4.968312 2.819808 6.250042 1.410661 8.716465 8.880333 4.564017 4.683362 9.337382 4.807287 6.311399 2.444239 7.360339 0.000000 6.418352 5.027542 7.136051 7.278539 7.300046 4.349624 2.855127 5.248661 8.396252 6.581963 8.594630 7.172619 2.452092 5.347841 2.451255 6.384425 8.849279 7.149925 9.613513 8.365827 8.285627 9.518622 1.414135 6.530245 1.415985 7.395432 0.000000 5.321790 5.279238 6.782418 7.739829 4.778673 4.347662 5.212707 2.849695 8.229860 8.436387 5.051667 4.634036 5.087825 2.448480 6.553672 2.450926 9.301405 9.486158 5.190444 4.771678 9.885220 5.056686 6.329170 1.414251 7.555890 1.414787 7.467767 0.000000 2.110561 3.287429 1.102353 2.172537 2.641192 4.469683 5.650315 5.050482 2.715504 3.411768 2.685903 3.876180 6.863313 6.274027 5.873881 4.852447 4.105046 4.595240 3.924316 4.816111 4.874501 4.845512 8.022304 7.140274 7.192343 5.935893 8.173918 6.999259 0.000000 2.100875 2.505247 1.102019 2.173060 3.380780 3.763362 4.601360 4.745055 3.425102 2.695362 3.946068 4.487497 5.795899 6.054293 4.653850 4.780261 4.603767 4.088567 5.316477 5.728293 4.870565 6.082692 6.793087 7.128651 5.847255 6.085528 6.823358 7.147423 1.787697 0.000000 3.437401 4.477874 2.762955 2.179408 3.216796 5.572334 6.669690 6.131584 1.097001 3.437921 3.383766 3.666350 8.019273 6.993653 6.625924 6.275353 2.177675 3.920218 3.946121 4.196878 3.442227 4.327506 9.111811 7.850935 7.912757 7.227977 9.073882 7.961722 2.519719 3.756775 0.000000 3.447410 3.058626 2.744450 2.173899 4.634318 4.178912 4.361544 5.567485 3.433876 1.095954 5.648147 5.144048 5.682272 6.580895 3.651472 6.178721 3.920115 2.181890 6.862883 6.457835 3.445127 7.220486 6.300713 7.895272 4.554598 7.564553 5.832122 8.330535 3.725101 2.475644 4.339911 0.000000 2.676747 3.989660 2.984990 4.135463 2.179653 4.655833 6.109935 4.503301 4.327695 5.425955 1.096016 3.442750 7.067324 5.586842 6.795484 3.812632 5.700926 6.574548 2.178133 3.915640 6.693482 3.443712 8.414345 6.026364 8.185122 4.440267 8.915484 5.532514 2.317978 3.633886 3.677582 5.699062 0.000000 2.735788 2.799289 3.819675 3.841033 2.180092 2.849243 3.840346 3.016960 4.022317 4.418848 3.442688 1.094273 4.938254 3.276327 4.228054 3.862520 4.725780 5.069556 3.922226 2.177964 5.208469 3.446348 6.073246 4.244828 5.511312 4.719449 6.323809 4.883419 4.371221 4.608813 4.095584 4.762218 4.346876 0.000000 5.070352 3.992105 6.280939 7.013367 5.603397 2.762944 2.183397 2.674523 8.043892 6.986607 6.611540 5.615172 1.094998 2.761340 3.440812 3.488641 8.924000 7.984216 7.489609 6.620001 8.900217 7.498431 2.172435 3.625047 3.917182 4.194429 3.440318 4.261483 7.046424 6.136432 8.330024 6.408994 6.906520 5.147038 0.000000 4.643975 3.909521 6.044267 6.450754 4.517650 2.741079 2.888408 2.178347 7.050094 6.650714 5.618954 3.849836 2.966779 1.095863 3.882869 3.436781 7.764102 7.404720 6.095712 4.513008 7.930410 5.621018 3.990685 2.175821 4.711490 3.915639 4.763845 3.440459 6.731978 6.389822 7.211764 6.498004 6.327151 3.255051 2.827515 0.000000 3.706743 2.504964 4.117038 3.918144 4.663329 2.716509 2.168856 4.140864 4.978618 3.234043 6.018161 4.636649 3.430808 4.743633 1.094329 5.243258 5.416414 3.873324 7.090744 5.965620 4.946487 7.076616 3.915643 6.153709 2.183388 6.545365 3.448012 6.937399 5.206754 4.050299 5.735285 2.722411 6.382475 3.827213 4.337424 4.346828 0.000000 2.781549 2.968541 3.958294 5.270697 3.010955 2.746474 3.991353 2.178746 6.089635 6.002532 3.290864 3.872111 4.449275 3.436790 5.146695 1.095296 7.374012 7.302678 4.300978 4.749219 7.909579 4.941550 5.817992 3.919546 6.364331 2.175870 6.656890 3.442478 4.150550 4.039404 5.923681 5.755499 3.225818 4.247250 4.009117 4.342232 5.270274 0.000000 5.430000 6.071570 4.735829 3.450421 5.294444 7.103136 7.873050 7.856862 2.177755 3.920112 5.728327 5.225891 9.276870 8.489359 7.434992 8.319423 1.095941 3.440443 6.063615 5.602755 2.179984 6.011724 10.147893 9.451996 8.497799 9.309316 9.808729 9.836246 4.810577 5.556548 2.505134 5.016044 6.160132 5.265183 9.792888 8.415354 6.401149 8.109582 0.000000 5.443047 5.121279 4.729946 3.450247 6.265850 6.078213 6.048203 7.432739 3.919267 2.177790 7.306574 6.358953 7.355950 8.160734 4.973343 8.254893 3.440148 1.096058 8.272933 7.457499 2.179868 8.348793 7.726847 9.497607 5.509112 9.581798 6.921517 10.146207 5.543251 4.787818 5.016267 2.512761 7.551018 5.806782 8.226899 7.819818 3.937993 7.995157 4.347331 0.000000 4.635905 5.879205 5.116421 5.847059 3.443873 6.277550 7.761526 5.719580 5.493125 7.209131 2.171907 3.924025 8.636170 6.336077 8.515288 5.051474 6.613615 8.097434 1.095958 3.438275 7.841936 2.181438 10.022206 6.355240 9.916397 5.088821 10.607143 5.769611 4.452155 5.972280 4.552525 7.705226 2.501729 5.018164 8.355512 7.075955 8.105208 4.906906 6.693481 9.143835 0.000000 4.666013 5.136765 5.651724 5.661168 3.438364 5.062927 6.116026 4.606615 5.284766 6.502878 3.915726 2.169051 6.973566 4.392326 6.637827 5.054192 5.830148 6.956211 3.436981 1.095842 6.652839 2.179482 8.130345 4.649654 7.844279 5.291531 8.526217 5.100642 5.802140 6.614908 4.925780 7.051751 5.011461 2.499358 6.937703 4.504041 6.290160 5.603575 5.921880 7.789159 4.347251 0.000000 6.202269 6.326408 5.465235 3.940596 6.524237 7.312871 7.622327 8.405159 3.443334 3.443928 7.339979 6.392919 9.002165 8.999861 6.763221 9.149201 2.181421 2.181956 7.955849 7.103071 1.096005 7.855330 9.559717 10.184470 7.491281 10.323518 8.890770 10.800514 5.950791 5.946273 4.347779 4.351996 7.733027 6.020365 9.754019 8.686578 5.685038 8.961056 2.513030 2.512928 8.737863 7.302252 0.000000 5.379479 6.320474 6.156400 6.472887 3.935513 6.441029 7.771518 5.763646 5.916073 7.659603 3.444029 3.446961 8.602906 5.845449 8.462868 5.571848 6.688548 8.273545 2.183094 2.182969 7.843105 1.095324 9.909466 5.741246 9.787213 5.477249 10.453222 5.559049 5.845528 7.154095 5.127482 8.263039 4.349751 4.350429 8.371153 6.339387 8.081060 5.885413 6.603500 9.261033 2.517939 2.514750 8.568657 0.000000 7.051270 5.756666 8.040733 8.515238 7.764130 4.716676 3.453292 5.046166 9.629107 8.099102 8.904947 7.663219 2.173256 4.916615 3.917466 5.970448 10.288438 8.872394 9.830100 8.717028 9.944755 9.750827 1.096053 5.747293 3.438277 6.660084 2.179609 6.570532 8.954434 7.739198 10.122916 7.363013 9.196562 6.967440 2.494313 4.532116 5.011654 6.397651 11.215693 8.808689 10.747307 8.884799 10.650321 10.618963 0.000000 6.192805 5.840279 7.690678 8.316865 5.651958 4.710218 5.144781 3.452857 8.740965 8.790241 6.289441 4.990174 4.871185 2.174748 6.314735 3.920169 9.565567 9.612444 6.343150 5.048875 9.978051 5.762062 5.850799 1.095933 7.096883 3.439626 6.901875 2.180815 8.116344 8.118999 8.630498 8.713791 7.002648 4.843477 4.220567 2.501752 6.791771 5.015463 10.065989 10.146298 7.101071 4.932735 10.754026 6.160755 6.025696 0.000000 6.157399 4.856982 6.502250 6.227307 7.131968 4.703197 3.453874 5.970897 7.277039 5.223074 8.490453 6.996487 3.918476 6.266925 2.172524 7.155043 7.462317 5.476688 9.548310 8.251032 6.649788 9.450315 3.437466 7.618690 1.096221 8.360249 2.180358 8.570732 7.602787 6.222831 8.135272 4.533443 8.824929 6.076218 5.013392 5.624862 2.514832 7.268917 8.428374 5.038534 10.572460 8.409512 7.117662 10.412624 4.346521 8.058074 0.000000 4.959179 5.258006 6.194811 7.449518 4.554630 4.710213 5.828060 3.449760 8.002450 8.317753 4.357457 5.026000 5.878389 3.915565 7.156409 2.172775 9.268644 9.543293 4.671431 5.285635 9.975230 5.129679 7.206246 3.438726 8.278928 1.095783 8.309506 2.180112 6.157071 6.436804 7.606026 8.177688 4.421380 5.573866 5.070422 5.011377 7.415866 2.500588 9.831566 10.289106 4.970113 5.978107 10.991430 5.722803 7.510956 4.347790 9.274342 0.000000 7.487472 6.095138 8.143505 8.218659 8.384322 5.445508 3.951019 6.317000 9.334311 7.417520 9.685976 8.228600 3.445631 6.338696 3.444715 7.442134 9.703233 7.875605 10.702538 9.403821 9.034755 10.582437 2.182973 7.462542 2.184898 8.411821 1.095896 8.429842 9.194936 7.787797 10.059507 6.641480 10.000206 7.348144 4.344953 5.702262 4.356218 7.716673 10.661630 7.522543 11.700433 9.515544 9.560823 11.503797 2.515257 7.750298 2.515944 9.319091 0.000000 6.323858 6.358008 7.760571 8.735707 5.676391 5.443489 6.277371 3.945549 9.153319 9.485512 5.775064 5.498761 6.058297 3.442472 7.623168 3.443878 10.225613 10.525697 5.713041 5.419867 10.869559 5.535055 7.235130 2.182285 8.586053 2.182482 8.424288 1.095858 7.894108 8.147391 8.808812 9.406255 6.235115 5.816177 5.170566 4.346696 8.022918 4.347421 10.700577 11.206998 6.147803 5.671043 11.774360 5.856642 7.371415 2.515944 9.609180 2.514332 9.348784 0.000000 C26H22N2 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 0 340.2915999999998 AuxInfo=1/0/N:21,27,28,22,17,18,23,25,24,26,19,20,9,10,13,15,14,16,11,12,3,4,7,8,5,6,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.2/rA:50NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s6;s6;s4;s4;s5;s5;s7;s8;s7;s8;s9;s10;s11;s12;s17s18;s19s20;s13;s14;s15;s16;s23s25;s24s26;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2044764 0.1694812 0.1042184 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= 116094 LenC2= 19498 LenP2D= 60283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.82D-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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1111.52474087738 -1111.59231559897 -0.067574721595 -1111.70271792091 -0.110402321941 -1111.45741699771 0.245300923198 -1111.89444862941 -0.437031631694 -1111.90454160822 -0.010092978815 -1111.90873036757 -0.004188759344 -1111.90938110504 -0.000650737470 -1111.90941594266 -0.000034837620 -1111.90942013635 -0.000004193695 -1111.90930599444 0.000114141916 -1111.90932278892 -0.000016794478 -1111.90930889344 0.000013895478 -1111.90932356082 -0.000014667385 -1111.90932434659 -0.000000785768 -1111.90932434876 -0.000000002166 -1111.90932434926 -0.000000000504 -1111.90932434934 -0.000000000083 -1111.90932434931 0.000000000032 -1111.90932435 19 1.105999918585e+03 -7.399500128370e+03 2.773019175696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 939523268 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= 760000000 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= 2.19D-14 1.00D-09 XBig12= 8.55D+02 1.88D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.42D+02 2.86D+00. 150 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 8.27D-01 7.98D-02. 150 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 4.22D-04 1.28D-03. 107 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 6.97D-08 2.21D-05. 10 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 9.54D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 4.07D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 720 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.310 25.800 377.546 -1.511 13.742 205.148 589.085 64.272 730.650 29.060 50.665 456.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11981.800S 2018-02-15T13:28:12.000+01:00 -14.04764 -14.02054 -9.94572 -9.93598 -9.93246 -9.91607 -9.90970 -9.90964 -9.90906 -9.90757 -9.90748 -9.90697 -9.90608 -9.90590 -9.90503 -9.90500 -9.90493 -9.90479 -9.90366 -9.90309 -9.90279 -9.90171 -9.90015 -9.89965 -9.89921 -9.89858 -9.89716 -9.89358 -0.92091 -0.80095 -0.77764 -0.77365 -0.76769 -0.75212 -0.69655 -0.69315 -0.67753 -0.67446 -0.67082 -0.66990 -0.66495 -0.65672 -0.61078 -0.58312 -0.55548 -0.54852 -0.54594 -0.54157 -0.53402 -0.53160 -0.52049 -0.50061 -0.47843 -0.46687 -0.45880 -0.44546 -0.43154 -0.42446 -0.41494 -0.40971 -0.40383 -0.40106 -0.39901 -0.39315 -0.39013 -0.38084 -0.37769 -0.37275 -0.37150 -0.36980 -0.36712 -0.36326 -0.34562 -0.33372 -0.33215 -0.32246 -0.31762 -0.31669 -0.31424 -0.31254 -0.30420 -0.30300 -0.29690 -0.29370 -0.29185 -0.29070 -0.25739 -0.23272 -0.22807 -0.22349 -0.22241 -0.21982 -0.21771 -0.21433 -0.20843 -0.16201 -0.07236 -0.04898 -0.04400 -0.03870 -0.03366 -0.03084 -0.02727 -0.02297 0.01842 0.08168 0.08332 0.08534 0.09305 0.09802 0.10375 0.10727 0.11229 0.11518 0.12506 0.12658 0.13001 0.13176 0.13404 0.13521 0.13709 0.13959 0.14040 0.14341 0.14582 0.14830 0.15405 0.15876 0.16206 0.16515 0.17185 0.18027 0.18842 0.19064 0.19987 0.20443 0.21057 0.21325 0.22028 0.22421 0.23142 0.23265 0.23491 0.24072 0.24726 0.25192 0.25946 0.26418 0.26465 0.26653 0.27829 0.27969 0.28560 0.28975 0.29126 0.29571 0.30297 0.30658 0.31115 0.31548 0.32091 0.33052 0.33573 0.33724 0.34172 0.34260 0.34616 0.35024 0.35188 0.35819 0.36202 0.36724 0.36794 0.36972 0.37129 0.37646 0.37822 0.38162 0.38316 0.38526 0.39021 0.39557 0.39842 0.40069 0.40443 0.40747 0.41079 0.41727 0.41823 0.41980 0.42943 0.43201 0.43330 0.43592 0.44257 0.44434 0.44709 0.44836 0.45783 0.46529 0.46959 0.47252 0.47929 0.48135 0.50321 0.50474 0.50991 0.51790 0.52064 0.53615 0.53975 0.54301 0.56684 0.56794 0.57830 0.58052 0.59615 0.60726 0.60907 0.61914 0.62260 0.62759 0.62995 0.63358 0.64155 0.64598 0.64729 0.65540 0.66972 0.67910 0.68001 0.68713 0.69757 0.70726 0.70926 0.71481 0.72112 0.72804 0.73343 0.74070 0.74567 0.78288 0.80658 0.81884 0.84352 0.87640 0.89044 0.90443 0.91423 0.91650 0.92269 0.92418 0.93192 0.93445 0.94075 0.95580 0.96738 0.97851 0.98454 0.99416 0.99878 1.00838 1.01994 1.03646 1.05437 1.06000 1.06290 1.08137 1.08601 1.10067 1.11393 1.13203 1.13682 1.14004 1.16482 1.17104 1.17788 1.18361 1.20878 1.21381 1.22139 1.24642 1.27268 1.28384 1.29722 1.31570 1.34415 1.38450 1.38928 1.41359 1.49545 1.50235 1.52118 1.52475 1.55707 1.59673 22.27924 22.30974 22.33332 22.42517 22.53591 22.54321 22.54710 22.55397 22.56006 22.57013 22.57690 22.58994 22.62763 22.63444 22.64537 22.66614 22.67361 22.68268 22.68553 22.68926 22.70018 22.72279 22.77571 22.78087 22.78435 22.79134 31.54150 31.58223 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 N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250925 -0.047855 -0.592237 0.492070 0.474685 -0.071500 0.313399 0.304531 -0.378471 -0.384671 -0.405901 -0.327194 -0.381332 -0.385737 -0.389431 -0.341950 -0.230898 -0.233390 -0.217991 -0.210116 -0.240968 -0.253930 -0.239192 -0.233231 -0.236768 -0.224454 -0.248025 -0.241799 0.217952 0.243827 0.238693 0.247732 0.241756 0.255081 0.253385 0.259819 0.266987 0.253058 0.224738 0.225730 0.224428 0.225309 0.227088 0.227250 0.223833 0.226030 0.222631 0.224844 0.226146 0.226964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.250925 -0.047855 -0.130458 0.492070 0.474685 -0.071500 0.313399 0.304531 -0.139778 -0.136939 -0.164145 -0.072113 -0.127947 -0.125918 -0.122444 -0.088892 -0.006160 -0.007660 0.006436 0.015194 -0.013880 -0.026679 -0.015359 -0.007201 -0.014138 0.000390 -0.021879 -0.014835 0.00000 -1.20145956e-01 -7.38963069e-01 2.26033286e-01 3.23310246e+02 2.58003291e+01 3.77546060e+02 -1.51067674e+00 1.37420805e+01 2.05147640e+02 -7.9323 0.0004 0.0005 0.0007 4.3515 5.6647 18.0619 20.4067 35.2826 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 17.7547 20.2707 35.2137 39.1870 49.0247 55.3000 61.7036 73.5150 77.2675 99.0056 108.0081 164.7127 196.3592 216.6328 220.6403 236.1598 263.5681 286.4356 310.8788 374.0212 389.6886 399.9506 403.9420 407.7133 409.1425 439.8412 469.6368 477.1846 492.6756 501.2290 546.8036 583.3812 607.5628 610.5409 614.8905 615.9591 618.0850 642.9124 667.5609 697.0756 699.4318 703.2819 704.1328 716.0297 739.1410 758.1391 767.4534 778.8406 785.3493 815.4707 835.9231 851.3927 854.3028 857.2952 904.6908 909.0681 922.5312 926.3149 934.8077 948.1855 967.1885 975.5691 978.6320 982.0177 985.3504 987.8732 988.0181 989.3992 990.2581 993.8198 995.0605 995.5917 1005.5206 1023.7400 1026.0196 1027.7775 1031.5953 1063.3316 1081.2692 1083.5986 1088.1583 1096.2531 1170.1734 1170.3230 1172.0131 1172.2210 1177.9569 1183.2215 1187.9591 1188.7881 1190.6301 1193.1914 1209.5084 1290.8415 1294.7324 1314.4965 1316.3805 1325.4118 1332.5592 1340.2070 1371.9395 1378.1890 1380.0905 1385.1237 1431.0471 1432.6810 1440.8189 1441.4252 1463.5023 1473.8570 1474.7292 1478.5180 1483.4928 1508.8251 1579.2140 1582.8632 1586.8796 1593.7990 1602.9396 1605.9080 1608.7937 1612.2605 3037.5400 3098.4652 3118.3704 3121.3828 3121.6781 3123.1028 3124.0688 3128.8739 3131.1176 3131.3913 3136.7928 3141.4804 3143.9420 3147.2697 3147.3309 3150.5843 3155.9299 3157.6396 3162.2468 3164.0084 3167.1474 3167.7696 5.6039 5.0749 4.9144 4.3273 3.9669 4.4442 4.0456 4.5950 3.9783 5.0730 4.8623 5.0407 4.7282 4.8171 4.9787 4.4408 5.0531 5.7585 5.3725 2.2985 3.9406 2.8373 2.8064 2.8671 2.8955 4.6139 4.7029 4.2433 5.6022 3.5614 3.9919 4.5152 5.5330 6.0867 5.7086 6.3724 6.1663 4.7546 5.1155 1.8315 1.7432 1.7201 1.7634 5.8780 2.7487 1.8647 2.0786 2.2919 2.8537 3.0504 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