Gaussian 09 GINC-KIMIK2019 CBGUSER 000289686 EM64L-G09RevD.01 13-Apr-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 304.25949999999983 0 1 AuxInfo=1/0/N:24,25,8,9,10,11,21,23,15,16,19,22,4,5,12,13,14,17,6,7,18,20,3,2,1/E:(3,4)(5,6)(13,14)(15,16)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:47NN2C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s6s8;s7s9;s6;s7;s12s13;s14;s15;s16;s17;s17;s2s18;s18;s2s19;s20;s21;s23s24;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11115.inp" -scrdir="/scratch/" chk=000289686.chk nprocshared=4 mem=7GB #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 000289686 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 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 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 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 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 3 4 5 20 22 6 7 8 26 27 9 28 29 10 12 11 13 10 30 31 11 32 33 34 35 36 37 14 38 14 39 15 16 40 17 41 18 19 20 21 22 42 23 24 43 44 25 45 25 46 47 1.425 1.4948 1.4948 1.3926 1.33 1.4195 1.4211 1.5339 1.1117 1.112 1.5338 1.112 1.1117 1.5052 1.3971 1.5051 1.3955 1.5312 1.1048 1.11 1.5312 1.11 1.1048 1.1108 1.1093 1.1093 1.1108 1.4023 1.0894 1.4046 1.0895 1.4689 1.3401 1.0956 1.4734 1.0927 1.4385 1.379 1.4248 1.4292 1.4297 1.0871 1.4344 1.3724 1.0911 1.0977 1.3707 1.091 1.4268 1.0888 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 20 1 1 6 1 1 1 8 8 26 1 1 1 9 9 28 3 3 10 3 3 11 4 4 4 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 7 7 7 9 9 36 6 6 14 7 7 14 12 12 13 14 14 16 15 15 17 16 16 18 17 17 20 17 17 22 2 2 18 18 18 24 2 2 19 20 20 25 21 21 25 23 23 24 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 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 4 5 5 22 6 7 7 8 26 27 26 27 27 9 28 29 28 29 29 10 12 12 11 13 13 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 38 38 14 39 39 13 15 15 16 40 40 17 41 41 18 19 19 20 21 21 22 42 42 18 23 23 24 43 43 19 44 44 25 45 45 25 46 46 24 47 47 116.0371 116.0616 112.6888 118.1192 120.3882 120.3368 119.0049 108.7702 112.1508 107.9643 110.4859 110.0843 107.341 108.7793 107.9605 112.1498 110.0816 110.4869 107.338 121.4613 119.9088 118.6164 121.4188 119.8818 118.6868 110.1664 110.2063 109.5389 110.7086 109.7129 106.4342 110.1636 109.5446 110.2055 109.7158 110.7047 106.4332 112.2895 108.7092 110.2638 110.128 109.4571 105.7866 112.2864 110.2838 108.688 109.4694 110.1411 105.7643 121.0682 119.452 119.4786 121.0734 119.5032 119.4205 119.0353 121.6639 119.3 124.2136 115.0231 120.7588 123.2017 122.3437 114.4385 121.1337 119.8345 119.0277 117.8496 123.5829 118.566 119.3926 121.3366 119.2689 122.1964 117.9165 119.8871 120.5613 118.6294 120.809 123.4109 116.96 119.6291 119.7852 118.0886 122.1262 120.613 120.7812 118.6057 120.5843 120.7753 118.6402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 22 22 20 20 1 1 7 7 1 1 6 6 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 3 3 3 12 12 12 3 3 10 10 3 3 3 13 13 13 3 3 11 11 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 38 38 7 7 39 39 12 12 13 13 14 14 40 40 15 15 41 41 16 16 19 19 16 16 18 18 17 17 21 21 17 17 20 20 17 17 42 42 2 2 18 18 18 18 43 43 20 20 45 45 21 21 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 20 20 22 22 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 7 6 7 8 26 27 8 26 27 9 28 29 9 28 29 18 23 19 44 10 12 10 12 11 13 11 13 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 8 34 35 8 34 35 14 38 14 38 9 36 37 9 36 37 14 39 14 39 6 34 35 6 34 35 6 34 35 7 36 37 7 36 37 7 36 37 13 15 13 15 12 15 12 15 16 40 16 40 17 41 17 41 18 19 18 19 20 21 20 21 22 42 22 42 2 23 2 23 24 43 24 43 2 44 2 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 -25.0344 160.9949 -160.8262 25.2032 51.0858 -71.4238 170.5229 -171.6727 65.8177 -52.2356 -51.1029 -170.5398 71.4136 171.6667 52.2298 -65.8168 -0.1886 179.7694 0.225 -179.8689 8.9599 -172.3895 -176.9899 1.6608 -9.2779 172.0344 176.6687 -2.019 -61.6473 175.9011 59.1251 61.8625 -60.5892 -177.3652 -179.7531 57.7953 -58.9807 61.642 -59.1359 -175.9137 179.7471 58.9692 -57.8086 -61.8732 177.3489 60.5711 -20.2135 101.8919 -142.5635 161.1189 -76.7757 38.769 -0.5165 179.0938 178.1723 -2.2173 20.506 142.884 -101.5992 -160.7909 -38.4129 77.1038 1.2427 -179.378 -177.4808 1.8985 46.1972 -75.0984 169.0031 168.3525 47.0569 -68.8416 -74.4707 164.2337 48.3352 -46.3313 -169.1696 74.9444 74.3438 -48.4945 -164.3805 -168.4811 68.6807 -47.2054 -0.2902 179.374 -179.9004 -0.2362 -0.0772 -179.7494 -179.457 0.8708 32.5762 -148.1846 -147.7605 31.4787 179.2741 0.8147 0.0764 -178.3831 67.5952 -113.1481 -113.8344 65.4223 179.9278 0.3864 0.6652 -178.8762 -179.9164 0.6016 -0.6441 179.8739 -0.2523 179.7905 179.3127 -0.6445 -179.9128 0.2724 0.5488 -179.266 0.1989 -179.7048 179.6917 -0.212 -179.6487 0.2883 0.3103 -179.7527 -0.1138 179.9619 179.6969 -0.2273 0.1349 -179.9774 -179.7996 0.0881 -0.2371 179.8728 179.6888 -0.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15204 LenP2D= 47220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.80D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00602 0.00620 0.00656 0.00691 0.00917 0.01198 0.01243 0.01402 0.01504 0.01671 0.01721 0.01766 0.01781 0.01785 0.01812 0.01940 0.01970 0.01985 0.02021 0.02048 0.02072 0.02086 0.02095 0.02098 0.02132 0.02170 0.02264 0.02320 0.02515 0.02957 0.03075 0.03141 0.03213 0.03390 0.03526 0.04535 0.04610 0.05098 0.05121 0.05651 0.05704 0.06087 0.06177 0.07543 0.07618 0.07782 0.07797 0.09094 0.09146 0.09228 0.09259 0.09966 0.10340 0.11916 0.12090 0.15261 0.15965 0.15982 0.15993 0.15999 0.16005 0.16012 0.16026 0.16082 0.16439 0.18591 0.19094 0.19573 0.20570 0.21671 0.21990 0.22371 0.22519 0.22706 0.23424 0.23555 0.24319 0.24540 0.24600 0.24641 0.24803 0.25399 0.27453 0.27939 0.28115 0.28717 0.29998 0.30265 0.30987 0.32392 0.32403 0.32421 0.32445 0.32508 0.32522 0.32544 0.32581 0.32606 0.32667 0.32688 0.32865 0.33160 0.33182 0.33946 0.34220 0.34539 0.34686 0.34813 0.34831 0.34860 0.34887 0.34944 0.35127 0.35736 0.36276 0.36801 0.37104 0.38823 0.39439 0.39643 0.39853 0.40735 0.41938 0.43326 0.44301 0.44914 0.45194 0.45453 0.47096 0.48654 0.48873 0.51024 0.56468 0.58436 RFO step: Lambda=-9.80377381D-08. 1 2 0.00084069 0.00000042 0.00000081 0.00000076 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 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 D1 D2 D3 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2.08269 2.10152 1.91125 1.90882 1.90593 1.93299 1.92186 1.88260 1.91193 1.90515 1.90896 1.92171 1.93328 1.88240 1.94373 1.91489 1.91754 1.89998 1.92947 1.85610 1.94175 1.91741 1.91652 1.92896 1.90140 1.85577 2.13801 2.05698 2.08818 2.14498 2.06619 2.07201 2.03670 2.16540 2.08107 2.21644 2.00235 2.06314 2.22928 2.05953 1.99000 2.19407 2.05609 2.03302 2.05801 2.16724 2.05681 2.11316 2.08997 2.07876 2.15615 2.03926 2.08759 2.11580 2.08254 2.08383 2.16574 2.02506 2.09214 2.10891 2.04252 2.13155 2.10340 2.09047 2.08919 2.09097 2.09926 2.09259 -0.12584 3.03080 -3.02559 0.13105 0.61604 -1.51279 2.72850 -2.75873 1.39563 -0.64626 -0.62367 -2.73628 1.50502 2.75054 0.63793 -1.40396 -0.02670 3.09419 0.05197 -3.11382 0.03455 -3.11403 -3.12183 0.01277 -0.03191 3.11496 3.12448 -0.01183 -0.99491 -3.11605 1.11072 1.14799 -0.97315 -3.02956 -3.08300 1.07905 -0.97737 0.99851 -1.10688 3.12051 3.08675 0.98136 -1.07444 -1.14382 3.03398 0.97818 -0.44183 1.66293 -2.58564 2.70679 -1.47163 0.56299 -0.01237 3.12256 3.12222 -0.02603 0.43402 2.57575 -1.67233 -2.71291 -0.57118 1.46393 0.01053 -3.13454 -3.12577 0.01234 0.90419 -1.20930 3.04114 3.01070 0.89721 -1.13553 -1.19173 2.97796 0.94522 -0.89849 -3.03355 1.21673 1.19680 -0.93826 -2.97116 -3.00580 1.14233 -0.89058 0.01035 -3.13863 -3.12447 0.00973 -0.00945 3.13916 3.13564 0.00106 0.09664 -3.10006 -3.05252 0.03397 3.10064 0.06613 0.01585 -3.01866 0.54250 -2.59433 -2.70259 0.44376 -3.03203 0.16175 0.10485 -2.98454 3.05216 -0.03419 -0.08511 3.11172 -0.05264 3.11019 3.04011 -0.08024 -3.13294 0.05749 0.06081 -3.03194 0.00534 -3.11118 3.09204 -0.02448 -3.08085 0.03885 0.04090 -3.12259 -0.00076 -3.12510 3.09195 -0.03238 0.02042 3.13310 -3.09814 0.01454 -0.04122 3.12917 3.08313 -0.02966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.004317 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 3 4 5 20 22 6 7 8 26 27 9 28 29 10 12 11 13 10 30 31 11 32 33 34 35 36 37 14 38 14 39 15 16 40 17 41 18 19 20 21 22 42 23 24 43 44 25 45 25 46 47 1.4031 1.4751 1.4753 1.3927 1.3495 1.4399 1.4364 1.5392 1.1145 1.1067 1.5396 1.1066 1.1144 1.5247 1.4021 1.5245 1.404 1.5419 1.1055 1.1062 1.5418 1.1061 1.1055 1.1102 1.1055 1.1057 1.1101 1.4251 1.0971 1.4241 1.0989 1.4629 1.3773 1.0984 1.4685 1.0998 1.4574 1.4132 1.4542 1.434 1.4223 1.0958 1.4324 1.3985 1.0932 1.0971 1.3961 1.0945 1.4293 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 20 1 1 6 1 1 1 8 8 26 1 1 1 9 9 28 3 3 10 3 3 11 4 4 4 10 10 30 5 5 5 11 11 32 6 6 6 8 8 34 7 7 7 9 9 36 6 6 14 7 7 14 12 12 13 14 14 16 15 15 17 16 16 18 17 17 20 17 17 22 2 2 18 18 18 24 2 2 19 20 20 25 21 21 25 23 23 24 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 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 4 5 5 22 6 7 7 8 26 27 26 27 27 9 28 29 28 29 29 10 12 12 11 13 13 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 38 38 14 39 39 13 15 15 16 40 40 17 41 41 18 19 19 20 21 21 22 42 42 18 23 23 24 43 43 19 44 44 25 45 45 25 46 46 24 47 47 120.9208 120.6901 116.9716 116.6028 120.5262 120.5987 118.8693 111.1375 110.8546 107.9105 109.4651 110.2792 107.1035 111.1267 107.9219 110.8226 110.2821 109.4839 107.1139 120.0386 119.7051 120.2552 120.2689 119.3282 120.4021 109.5132 109.375 109.1969 110.7513 110.1112 107.8597 109.5547 109.1482 109.3807 110.106 110.7677 107.848 111.3707 109.711 109.8664 108.8637 110.5503 106.3444 111.2609 109.8585 109.8014 110.5167 108.9508 106.3251 122.498 117.8532 119.6477 122.8997 118.3836 118.7165 116.6935 124.0784 119.2268 126.9934 114.718 118.2156 127.7332 117.9946 114.0203 125.7032 117.815 116.4813 117.9208 124.1627 117.8505 121.0698 119.7514 119.1038 123.5345 116.8451 119.61 121.2212 119.3166 119.4032 124.0909 116.029 119.867 120.8283 117.0244 122.1346 120.5151 119.7816 119.6959 119.8058 120.2829 119.8903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 22 22 20 20 1 1 7 7 1 1 6 6 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 3 3 3 12 12 12 3 3 10 10 3 3 3 13 13 13 3 3 11 11 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 38 38 7 7 39 39 12 12 13 13 14 14 40 40 15 15 41 41 16 16 19 19 16 16 18 18 17 17 21 21 17 17 20 20 17 17 42 42 2 2 18 18 18 18 43 43 20 20 45 45 21 21 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 20 20 22 22 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 7 6 7 8 26 27 8 26 27 9 28 29 9 28 29 18 23 19 44 10 12 10 12 11 13 11 13 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 8 34 35 8 34 35 14 38 14 38 9 36 37 9 36 37 14 39 14 39 6 34 35 6 34 35 6 34 35 7 36 37 7 36 37 7 36 37 13 15 13 15 12 15 12 15 16 40 16 40 17 41 17 41 18 19 18 19 20 21 20 21 22 42 22 42 2 23 2 23 24 43 24 43 2 44 2 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 -7.2752 173.6111 -173.2769 7.6095 35.3497 -86.6289 156.379 -158.1477 79.8737 -37.1184 -35.8248 -156.8584 86.1481 157.6396 36.6061 -80.3875 -1.5356 177.2845 2.9716 -178.351 2.0074 -178.3918 -178.8639 0.737 -1.858 178.4504 179.0138 -0.6778 -57.0152 -178.555 63.626 65.7679 -55.7719 -173.5909 -176.6427 61.8175 -56.0015 57.2299 -63.4003 178.8198 176.8665 56.2364 -61.5436 -65.5183 173.8515 56.0715 -25.2984 95.2984 -148.1313 155.103 -84.3003 32.27 -0.7074 178.9221 178.8926 -1.4779 24.8252 147.5351 -95.8698 -155.4865 -32.7766 83.8184 0.5915 -179.6023 -179.0997 0.7065 51.7844 -69.3089 174.2242 172.4917 51.3984 -65.0685 -68.2994 170.6073 54.1405 -51.4355 -173.7658 69.7585 68.6111 -53.7193 -170.195 -172.1875 65.4822 -50.9935 0.5805 -179.8434 -179.0425 0.5335 -0.5233 179.879 179.6711 0.0735 5.5537 -177.6331 -174.8803 1.9329 177.6325 3.7786 0.9178 -172.9361 31.0429 -148.698 -154.8978 25.3613 -173.6995 9.3243 6.0445 -170.9318 174.8401 -1.9824 -4.9248 178.2527 -3.0267 178.1842 174.1436 -4.6455 -179.5005 3.3103 3.5213 -173.6679 0.3409 -178.2885 177.1836 -1.4459 -176.4989 2.2321 2.3698 -178.8992 -0.0474 -179.0541 177.1395 -1.8673 1.178 179.5092 -177.4871 0.8441 -2.3812 179.2809 176.6264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.25949999999983 AuxInfo=1/0/N:24,25,8,9,10,11,21,23,15,16,19,22,4,5,12,13,14,17,6,7,18,20,3,2,1/E:(3,4)(5,6)(13,14)(15,16)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:47NN2C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s6s8;s7s9;s6;s7;s12s13;s14;s15;s16;s17;s17;s2s18;s18;s2s19;s20;s21;s23s24;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.851633 0.000000 1.424964 9.431626 0.000000 1.494828 11.528391 2.476901 0.000000 1.494811 11.680053 2.477217 2.488527 0.000000 2.468190 8.700463 1.419508 2.856317 3.774561 0.000000 2.468937 8.896896 1.421102 3.775874 2.857287 2.447614 0.000000 2.462279 11.013971 2.871368 1.533863 3.814943 2.521632 4.285000 0.000000 2.462382 11.324712 2.872145 3.815013 1.533837 4.284490 2.521500 4.903044 0.000000 2.933010 9.567270 2.551645 2.513335 4.360384 1.505186 3.841408 1.531238 5.230744 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9.487277 9.255752 8.830929 9.200053 8.029239 7.462137 8.444453 7.776460 7.048037 6.028893 6.978697 4.913299 3.920920 2.103700 3.796114 4.931868 0.000000 11.125914 2.079388 9.785145 11.617098 12.180858 8.808152 9.534963 10.924997 12.058068 9.421020 10.784262 7.464700 8.289853 7.116802 5.872780 4.651823 3.457071 3.897472 2.186478 3.316784 5.320177 1.097058 4.483798 6.082565 5.738368 11.665475 12.679193 13.138563 12.325945 11.483495 11.141819 12.172207 12.957220 9.386901 8.991661 10.799023 10.932113 6.829186 8.344943 6.107481 4.730208 2.501776 5.988728 0.000000 12.323465 2.572886 10.928208 13.237731 13.053324 10.389240 10.161973 12.755614 12.388726 11.457483 11.020267 9.020720 8.760316 8.067486 6.614121 6.018729 4.655230 3.467957 4.789917 2.161978 3.927487 3.916815 1.094455 3.452885 2.184552 13.547076 14.179804 14.031795 13.323864 13.582693 12.687352 12.353632 13.104237 11.758022 11.163155 10.577005 11.265053 8.804668 8.303564 6.136833 6.805911 5.851590 5.018745 4.566533 0.000000 9.695520 5.323241 8.432635 10.825540 10.184088 8.297231 7.457243 10.519683 9.203615 9.582749 8.017333 7.183698 6.213411 6.014064 4.942505 5.184437 4.714338 3.457696 5.887765 3.935773 2.163108 6.098677 3.432731 1.095813 2.189837 11.394315 11.567499 11.047461 10.657514 11.505198 10.196699 8.956008 9.821260 10.198264 9.451588 7.317854 8.510840 7.386271 5.581461 4.179820 6.188114 6.851013 2.479705 7.163603 4.358660 0.000000 11.867125 4.571432 10.537678 12.948360 12.408770 10.260634 9.585309 12.587787 11.495193 11.488852 10.201014 9.010788 8.247418 7.874729 6.566928 6.422841 5.419192 3.963117 6.141276 3.454303 3.443000 5.755574 2.166165 2.191845 1.095696 13.411256 13.772488 13.332151 12.779950 13.523783 12.358634 11.343388 12.103158 11.973577 11.286354 9.545847 10.551259 9.036344 7.605645 5.839862 7.389634 7.230394 4.338945 6.644920 2.530855 2.518315 0.000000 0.5332183 0.0847211 0.0755789 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15036 LenP2D= 46694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.52D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -997.433388949086 -997.563403385360 -0.130014436274 -997.764955890486 -0.201552505126 -997.763302869938 0.001653020548 -997.783708356213 -0.020405486275 -997.785257027186 -0.001548670973 -997.785348884941 -0.000091857755 -997.785364581449 -0.000015696508 -997.785380536981 -0.000015955532 -997.785399422620 -0.000018885639 -997.785387057324 0.000012365296 -997.785401117899 -0.000014060575 -997.785401688202 -0.000000570303 -997.785401690461 -0.000000002259 -997.785401690580 -0.000000000120 -997.785401690621 -0.000000000041 -997.785401691 16 9.933640434122e+02 -6.211609199516e+03 2.273377843942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 2.40760048e+00 -3.13032993e-01 5.84481065e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011196031 0.010140021 0.018350544 -0.014543403 -0.004424484 -0.008143318 0.006814903 -0.004741334 -0.007866247 0.001043994 -0.004225194 -0.012227907 0.000120717 -0.009780487 -0.008469745 -0.002954131 -0.003123774 0.003713764 0.000478932 0.003666175 -0.002059749 0.003960002 -0.006905521 -0.000075999 0.005404499 0.001589898 -0.005776718 -0.000517140 -0.009309021 0.005788103 0.002265234 0.009017049 -0.005734849 0.003289838 0.000881896 0.002406966 0.001393459 -0.003286872 -0.000520150 -0.014816709 0.004297464 -0.002940685 0.020539352 0.001293619 -0.012888002 -0.016963840 -0.004933693 0.012927118 0.007470251 -0.009597408 -0.007197715 0.005994438 -0.001061592 -0.002311412 -0.013464852 0.009122183 0.009726182 -0.015276593 0.006219343 0.002507309 0.014304336 0.005473142 0.009366920 0.007596159 0.005168984 0.007825108 -0.005269500 0.014209879 0.013606406 -0.009317130 -0.008436221 -0.010845475 0.003515445 -0.013310921 -0.013404863 -0.001183004 0.002058306 0.001370899 -0.003384039 0.001966222 0.000227592 -0.003650730 0.000262635 0.001335825 -0.001383129 0.000775702 0.002174203 0.000580489 0.000172594 0.001692082 0.001213929 0.003247022 0.000876699 0.000565121 -0.000637372 0.003457324 0.000799583 0.001348630 0.000909672 0.001541037 -0.000877506 0.000021462 0.000116010 0.001846750 0.000509483 -0.000241365 -0.000314298 0.001859317 0.001764556 -0.000003566 -0.000633682 -0.002335830 -0.004090063 0.001756570 -0.001454528 0.004309892 -0.002778745 -0.004208862 0.003469253 0.000341443 0.006510568 0.000669590 0.002899606 0.003756268 0.002008285 0.002735695 0.002044413 -0.000837982 -0.000271480 -0.000753552 -0.000033845 -0.000566011 -0.001721925 0.001456308 0.001131021 0.002580934 -0.003257846 -0.002483061 -0.003420235 -0.001481840 -0.002321498 0.020539352 0.006417580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.802343185463 -997.802419864423 -0.000076678960 -997.802422901381 -0.000003036958 -997.802693521850 -0.000270620468 -997.802706662978 -0.000013141128 -997.802700248169 0.000006414809 -997.802707252815 -0.000007004646 -997.802707533208 -0.000000280393 -997.802707535769 -0.000000002561 -997.802707535974 -0.000000000205 -997.802707536088 -0.000000000114 -997.802707536071 0.000000000018 -997.802707536 12 9.926055227477e+02 -6.170846342901e+03 2.253333083199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 -14.024492 -13.980318 -9.946016 -9.941729 -9.941512 -9.928754 -9.923071 -9.922094 -9.914422 -9.908942 -9.908301 -9.907937 -9.906887 -9.905922 -9.905342 -9.904067 -9.902997 -9.901673 -9.901367 -9.899792 -9.899324 -9.898942 -9.897481 -9.897457 -9.894679 -0.878751 -0.848907 -0.776307 -0.762275 -0.752799 -0.742110 -0.712587 -0.703201 -0.684348 -0.671138 -0.665652 -0.656097 -0.620143 -0.598632 -0.585068 -0.567983 -0.563059 -0.557816 -0.537805 -0.511481 -0.504600 -0.487054 -0.463039 -0.461667 -0.458153 -0.449861 -0.432352 -0.430611 -0.421625 -0.410903 -0.404482 -0.396485 -0.387492 -0.383017 -0.376820 -0.371381 -0.368900 -0.366823 -0.363864 -0.357262 -0.353066 -0.350959 -0.342766 -0.336501 -0.330260 -0.322421 -0.311292 -0.308094 -0.301366 -0.299406 -0.296717 -0.292150 -0.287386 -0.281639 -0.276901 -0.263199 -0.221139 -0.219114 -0.211526 -0.193718 -0.189250 -0.154997 -0.084096 -0.045138 -0.037199 -0.031084 -0.003927 0.027845 0.053071 0.069356 0.078084 0.082472 0.087917 0.094903 0.097515 0.103673 0.105367 0.113135 0.122201 0.125108 0.128630 0.135922 0.141296 0.144967 0.148551 0.149402 0.150824 0.153009 0.160967 0.162089 0.163715 0.169029 0.172238 0.176224 0.178655 0.182956 0.186950 0.190026 0.202900 0.205644 0.210828 0.212178 0.217887 0.226949 0.234076 0.238008 0.241802 0.246623 0.252600 0.257507 0.260782 0.262806 0.264793 0.266589 0.271154 0.272940 0.276647 0.283845 0.296298 0.302246 0.305025 0.309760 0.314405 0.315977 0.321061 0.329363 0.329833 0.334672 0.340220 0.348006 0.352845 0.356269 0.358517 0.363429 0.364872 0.369038 0.373690 0.374570 0.382883 0.387310 0.390078 0.396223 0.398268 0.404726 0.407648 0.410494 0.416279 0.419427 0.425399 0.426951 0.432483 0.435608 0.437084 0.444173 0.452453 0.458299 0.462895 0.464682 0.471857 0.484091 0.486945 0.504018 0.511583 0.514750 0.534432 0.539197 0.544591 0.555870 0.559765 0.562038 0.573556 0.576994 0.584504 0.592688 0.598964 0.611013 0.621238 0.636236 0.644325 0.645897 0.650611 0.660304 0.683074 0.692236 0.701882 0.713327 0.740178 0.757994 0.759410 0.765842 0.793185 0.804729 0.827355 0.833094 0.848017 0.872284 0.883219 0.893730 0.897204 0.919943 0.930445 0.936497 0.950137 0.955460 0.965791 0.973466 0.976515 0.985375 0.995877 1.005146 1.032827 1.041277 1.051454 1.063518 1.082427 1.083840 1.095866 1.106376 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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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 -0.160102 -0.028623 0.054503 -0.375378 -0.375483 0.370936 0.354551 -0.420956 -0.420495 -0.553531 -0.546865 -0.641060 -0.665187 0.556828 -0.363531 -0.346938 0.402029 0.232569 -0.354971 -0.073194 -0.386598 -0.391796 -0.320689 -0.270676 -0.230518 0.211407 0.211204 0.210748 0.212048 0.208428 0.222696 0.222238 0.208214 0.218949 0.232161 0.230225 0.218981 0.230979 0.234398 0.250455 0.207692 0.223828 0.255897 0.233408 0.258395 0.224792 0.228030 0.00000 3.44630092e+00 -2.47845566e-01 -2.70773345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7596 -0.6300 -0.6882 8.8092 -140.9955 -149.9580 -130.6942 1.1896 7.6498 -6.0434 -0.4463 -9.4087 9.8550 1.1896 7.6498 -6.0434 328.6671 16.3231 -3.0756 20.1289 -7.6860 -58.5381 -23.1113 1.1995 -0.2601 -14.3986 -15588.2243 -673.0132 -2153.5111 304.1069 337.3236 312.2327 263.6299 -105.5975 270.1513 -2812.2703 -2737.7401 -509.3967 -14.0495 -42.7769 99.7657 0 -997.8027075 6.029E-9 2.296E-5 -0.331782,-6.9951716,7.3269536,0.8844163,5.6874401,-4.4931412 C01 [X(C23H22N2)] 3.4463009 -0.2478456 -0.2707733 @ -0.000006998 0.000090588 0.000051226 0.000004071 0.000008139 -0.000035985 0.000032061 -0.000050660 -0.000028219 -0.000012958 -0.000022261 -0.000004355 -0.000006113 -0.000021327 -0.000006208 0.000000092 -0.000010569 0.000006636 -0.000017619 0.000011006 0.000002052 0.000000093 -0.000018023 -0.000003342 0.000011856 -0.000008911 -0.000022106 0.000000470 0.000035651 -0.000000044 -0.000015449 0.000010176 0.000013960 0.000009221 0.000000093 0.000031639 0.000004696 -0.000009576 -0.000007174 -0.000011603 0.000019100 -0.000032467 0.000018609 0.000018414 0.000028099 0.000068916 -0.000006494 0.000014720 -0.000070461 -0.000020963 -0.000041071 0.000084351 -0.000055646 -0.000005865 -0.000005738 0.000045348 -0.000004052 -0.000042149 0.000044150 0.000029822 -0.000015969 0.000026515 0.000057144 -0.000013605 -0.000073395 0.000031597 -0.000009583 -0.000016454 0.000036930 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AuxInfo=1/0/N:24,25,8,9,10,11,21,23,15,16,19,22,4,5,12,13,14,17,6,7,18,20,3,2,1/E:(3,4)(5,6)(13,14)(15,16)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:47NN2C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s6s8;s7s9;s6;s7;s12s13;s14;s15;s16;s17;s17;s2s18;s18;s2s19;s20;s21;s23s24;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289686 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C23H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:24,25,8,9,10,11,21,23,15,16,19,22,4,5,12,13,14,17,6,7,18,20,3,2,1/E:(3,4)(5,6)(13,14)(15,16)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:47NN2C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s6s8;s7s9;s6;s7;s12s13;s14;s15;s16;s17;s17;s2s18;s18;s2s19;s20;s21;s23s24;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11876.inp" -scrdir="/scratch/" chk=000289686-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 000289686 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 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 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 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 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 (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| 0.000294 0.000057 0.037806 0.012026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.608104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.1050594411 294 688 294 87 87 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 47 47 47 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 0 304.25949999999983 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0.000000 2.921434 10.218330 2.568113 4.389609 2.517238 3.879980 1.524538 5.225672 1.541782 5.136025 0.000000 3.740892 7.456543 2.457629 4.298580 4.957970 1.402079 2.828528 3.805752 5.128344 2.538612 4.352970 0.000000 3.737511 7.758554 2.451582 4.954747 4.295608 2.819608 1.404017 5.121091 3.808465 4.344165 2.542032 2.425384 0.000000 4.284692 6.772999 2.881720 5.198811 5.198365 2.478675 2.484255 4.977658 4.981767 3.868364 3.872976 1.425112 1.424125 0.000000 5.746464 5.347936 4.343611 6.638508 6.613818 3.836736 3.800681 6.309981 6.265066 5.088586 5.027889 2.550912 2.490478 1.462855 0.000000 6.697444 4.371422 5.314388 7.385379 7.716035 4.493111 5.016160 6.831335 7.508570 5.463768 6.333429 3.093154 3.794755 2.541971 1.377306 0.000000 8.145860 2.909517 6.754501 8.853227 9.117247 5.961326 6.346779 8.277952 8.818940 6.893591 7.568619 4.560958 5.040320 3.922691 2.555208 1.468513 0.000000 8.940512 2.508372 7.541824 9.793866 9.779915 6.931478 6.917179 9.288664 9.265194 7.997874 7.966343 5.559284 5.537766 4.670902 3.221186 2.603598 1.457439 0.000000 9.018829 2.448613 7.661028 9.574131 10.071115 6.718402 7.405466 8.916163 9.922359 7.445284 8.687669 5.345805 6.167103 4.958406 3.728412 2.467851 1.413171 2.440894 0.000000 10.358134 1.392673 8.956261 11.193651 11.187813 8.319232 8.316865 10.670454 10.663963 9.336706 9.326353 6.933227 6.926804 6.076090 4.616039 3.884782 2.494739 1.454215 2.771852 0.000000 8.622283 3.775658 7.259176 9.606951 9.335424 6.854767 6.478814 9.184436 8.631137 8.050246 7.370134 5.581194 5.118571 4.520241 3.205710 3.125669 2.554902 1.433960 3.786863 2.473729 0.000000 10.403405 1.349451 9.034188 10.988718 11.414827 8.129976 8.695040 10.337339 11.198985 8.865811 9.910529 6.751618 7.405526 6.275671 4.957191 3.787593 2.468755 2.800519 1.422337 2.333175 4.224908 0.000000 11.282353 2.406845 9.891963 12.216383 12.005889 9.383612 9.117047 11.749684 11.328249 10.485440 9.979444 8.029308 7.719340 7.046189 5.604988 5.090871 3.808621 2.494961 4.203845 1.432379 2.833763 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1.106632 4.556420 3.904937 3.941743 2.185456 4.849518 3.485672 5.790404 5.303049 6.150292 7.581371 8.648289 10.067924 10.736206 11.017138 12.160341 10.258703 12.378990 12.973400 11.218032 12.551973 3.132398 2.215010 0.000000 2.141770 12.154751 3.011246 2.968167 1.114389 4.272392 3.286314 4.397681 2.181003 4.820393 2.800263 5.355879 4.622940 5.547277 6.924293 8.020469 9.395282 10.098460 10.280537 11.462921 9.739938 11.602143 12.305910 10.727237 11.976751 3.004599 3.143692 1.786701 0.000000 3.434057 11.862975 3.936100 2.172604 4.648806 3.491510 5.366502 1.105464 5.813107 2.192545 6.268675 4.682722 6.179067 5.945175 7.224790 7.620132 9.038930 10.122886 9.559376 11.470678 10.102418 10.972962 12.600349 11.355897 12.555184 2.478947 2.526747 4.611108 5.131336 0.000000 2.763334 11.224045 3.096315 2.170824 3.993747 2.853718 4.378714 1.106162 4.781954 2.184913 5.260687 4.000535 5.176310 5.072357 6.367309 6.921825 8.346069 9.246373 9.085369 10.653002 9.011917 10.492825 11.657703 10.171607 11.450968 3.090253 2.486805 4.013517 4.792847 1.787650 0.000000 2.760996 11.600058 3.095084 3.987147 2.170513 4.381341 2.854115 4.778979 1.106133 5.259294 2.184747 5.184878 4.006288 5.079196 6.330190 7.542545 8.844563 9.229159 10.001830 10.651594 8.499205 11.280115 11.272715 9.280853 10.663506 4.786889 4.001529 2.487908 3.090335 5.752881 4.457548 0.000000 3.434497 12.389191 3.934497 4.647437 2.173056 5.368512 3.490023 5.813309 1.105512 6.266628 2.192711 6.186509 4.686663 5.949791 7.170328 8.455639 9.720763 10.092864 10.844313 11.462085 9.403112 12.085984 12.054393 10.135501 11.456458 5.129278 4.608277 2.525440 2.481579 6.712560 5.756596 1.787532 0.000000 3.388078 9.882815 3.122586 2.821968 4.762242 2.167706 4.382626 2.171831 5.757153 1.110212 5.599010 3.016049 4.825200 4.315393 5.464740 5.744568 7.132095 8.339301 7.524757 9.613359 8.541904 8.927014 10.829902 9.875811 10.950233 2.650425 3.831104 5.256155 4.957692 2.464297 3.088630 5.971105 6.737898 0.000000 3.901339 9.373797 3.421486 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0.000000 6.522710 4.891693 5.206353 7.001984 7.685854 4.144426 5.207876 6.295666 7.687008 4.851553 6.641905 2.789170 4.181158 2.781674 2.128057 1.099821 2.163566 3.495433 2.633628 4.646017 4.128872 4.050017 5.941212 5.522761 6.305648 7.210076 8.028012 8.563452 7.992384 6.973830 6.455320 7.719809 8.691634 5.055053 4.505090 6.854816 7.003050 2.160489 4.683726 3.093166 0.000000 8.741729 3.414145 7.440757 9.150772 9.873719 6.378301 7.370043 8.439571 9.893625 6.927040 8.728721 5.077634 6.252053 4.957544 3.960124 2.665213 2.175949 3.447238 1.095807 3.865960 4.707777 2.177161 5.297448 5.907747 6.159280 9.198596 10.215192 10.793289 10.045114 8.990272 8.701655 10.014022 10.848858 6.890353 6.521717 8.896476 8.925447 4.380200 6.543730 4.546186 2.390883 0.000000 7.654818 4.676426 6.317680 8.658731 8.363915 5.974208 5.548529 8.253063 7.647086 7.203478 6.452850 4.774562 4.237502 3.702331 2.573664 2.822733 2.799768 2.187795 4.178211 3.465984 1.093202 4.903230 3.925372 2.156879 3.441836 9.170863 9.487278 9.255753 8.830931 9.200053 8.029239 7.462138 8.444454 7.776460 7.048037 6.028893 6.978697 4.913300 3.920921 2.103700 3.796114 4.931868 0.000000 11.125914 2.079388 9.785145 11.617098 12.180858 8.808152 9.534964 10.924997 12.058069 9.421020 10.784262 7.464701 8.289853 7.116803 5.872781 4.651824 3.457072 3.897472 2.186479 3.316785 5.320176 1.097058 4.483798 6.082565 5.738368 11.665476 12.679194 13.138563 12.325945 11.483495 11.141819 12.172208 12.957220 9.386901 8.991661 10.799023 10.932113 6.829186 8.344944 6.107481 4.730208 2.501777 5.988729 0.000000 12.323465 2.572886 10.928208 13.237730 13.053324 10.389240 10.161972 12.755614 12.388726 11.457483 11.020267 9.020719 8.760315 8.067486 6.614121 6.018729 4.655230 3.467956 4.789917 2.161978 3.927486 3.916815 1.094455 3.452884 2.184552 13.547076 14.179805 14.031794 13.323864 13.582692 12.687351 12.353633 13.104236 11.758022 11.163155 10.577004 11.265052 8.804668 8.303564 6.136833 6.805910 5.851590 5.018744 4.566533 0.000000 9.695520 5.323241 8.432634 10.825540 10.184087 8.297230 7.457242 10.519683 9.203615 9.582748 8.017332 7.183698 6.213410 6.014064 4.942505 5.184437 4.714337 3.457696 5.887765 3.935773 2.163108 6.098678 3.432732 1.095814 2.189837 11.394315 11.567499 11.047461 10.657514 11.505198 10.196698 8.956008 9.821260 10.198263 9.451588 7.317854 8.510839 7.386271 5.581461 4.179820 6.188113 6.851012 2.479704 7.163603 4.358660 0.000000 11.867126 4.571432 10.537679 12.948360 12.408771 10.260634 9.585309 12.587787 11.495194 11.488853 10.201014 9.010788 8.247418 7.874729 6.566928 6.422842 5.419192 3.963118 6.141276 3.454303 3.443001 5.755574 2.166165 2.191845 1.095697 13.411257 13.772489 13.332151 12.779951 13.523783 12.358634 11.343389 12.103158 11.973577 11.286355 9.545847 10.551260 9.036345 7.605646 5.839863 7.389634 7.230394 4.338945 6.644921 2.530855 2.518316 0.000000 C23H22N2 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 0 304.25949999999983 AuxInfo=1/0/N:24,25,8,9,10,11,21,23,15,16,19,22,4,5,12,13,14,17,6,7,18,20,3,2,1/E:(3,4)(5,6)(13,14)(15,16)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:47NN2C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s4;s5;s6s8;s7s9;s6;s7;s12s13;s14;s15;s16;s17;s17;s2s18;s18;s2s19;s20;s21;s23s24;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5332184 0.0847211 0.0755789 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= 18915 NPrTT= 96732 LenC2= 15036 LenP2D= 46694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.52D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -997.466224143565 -997.590233924532 -0.124009780966 -997.759733999184 -0.169500074653 -997.759123743424 0.000610255760 -997.800725590530 -0.041601847106 -997.802194002610 -0.001468412080 -997.802491374696 -0.000297372086 -997.802561714928 -0.000070340232 -997.802572575514 -0.000010860586 -997.802629065712 -0.000056490198 -997.802647827751 -0.000018762039 -997.802643399333 0.000004428419 -997.802648336470 -0.000004937137 -997.802648493678 -0.000000157208 -997.802648495436 -0.000000001759 -997.802648495638 -0.000000000201 -997.802648495672 -0.000000000035 -997.802648495682 -0.000000000009 -997.802648496 18 9.926057489712e+02 -6.170846709847e+03 2.253333252939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 660000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.95D+03 4.91D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.69D+02 3.98D+00. 141 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.92D+00 8.63D-02. 141 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.31D-03 2.30D-03. 89 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.81D-07 3.20D-05. 7 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.89D-11 3.31D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.71D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 589.209 -9.722 283.224 -5.825 15.084 145.088 1188.139 -84.504 598.905 -33.717 51.348 254.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6773S 2018-04-13T07:02:33.000+02:00 -14.02447 -13.98032 -9.94601 -9.94173 -9.94150 -9.92876 -9.92308 -9.92209 -9.91442 -9.90894 -9.90829 -9.90793 -9.90689 -9.90592 -9.90534 -9.90406 -9.90299 -9.90168 -9.90137 -9.89980 -9.89933 -9.89894 -9.89748 -9.89746 -9.89469 -0.87874 -0.84891 -0.77631 -0.76227 -0.75279 -0.74211 -0.71259 -0.70320 -0.68435 -0.67114 -0.66565 -0.65610 -0.62014 -0.59863 -0.58507 -0.56798 -0.56305 -0.55782 -0.53781 -0.51148 -0.50460 -0.48705 -0.46304 -0.46166 -0.45815 -0.44986 -0.43235 -0.43061 -0.42162 -0.41090 -0.40448 -0.39649 -0.38749 -0.38302 -0.37682 -0.37138 -0.36890 -0.36682 -0.36386 -0.35727 -0.35307 -0.35096 -0.34277 -0.33650 -0.33026 -0.32242 -0.31129 -0.30809 -0.30137 -0.29941 -0.29672 -0.29215 -0.28739 -0.28164 -0.27690 -0.26320 -0.22114 -0.21911 -0.21152 -0.19372 -0.18925 -0.15499 -0.08409 -0.04514 -0.03720 -0.03109 -0.00393 0.02785 0.05307 0.06938 0.07809 0.08247 0.08792 0.09489 0.09752 0.10368 0.10536 0.11313 0.12221 0.12511 0.12862 0.13591 0.14129 0.14497 0.14855 0.14941 0.15082 0.15301 0.16097 0.16210 0.16371 0.16902 0.17223 0.17623 0.17866 0.18296 0.18695 0.19004 0.20289 0.20564 0.21082 0.21218 0.21788 0.22696 0.23409 0.23802 0.24180 0.24663 0.25262 0.25751 0.26079 0.26280 0.26479 0.26659 0.27115 0.27294 0.27663 0.28386 0.29631 0.30226 0.30503 0.30977 0.31440 0.31599 0.32107 0.32934 0.32981 0.33468 0.34021 0.34800 0.35285 0.35627 0.35852 0.36342 0.36489 0.36904 0.37367 0.37457 0.38290 0.38731 0.39007 0.39624 0.39828 0.40476 0.40764 0.41047 0.41626 0.41941 0.42540 0.42695 0.43249 0.43561 0.43709 0.44419 0.45246 0.45828 0.46290 0.46469 0.47184 0.48409 0.48695 0.50402 0.51158 0.51477 0.53447 0.53920 0.54458 0.55589 0.55978 0.56203 0.57357 0.57700 0.58452 0.59272 0.59898 0.61101 0.62125 0.63624 0.64432 0.64590 0.65062 0.66031 0.68307 0.69223 0.70190 0.71333 0.74016 0.75801 0.75941 0.76586 0.79322 0.80474 0.82738 0.83311 0.84805 0.87228 0.88321 0.89373 0.89722 0.91995 0.93045 0.93649 0.95013 0.95546 0.96578 0.97345 0.97651 0.98538 0.99586 1.00514 1.03283 1.04130 1.05147 1.06353 1.08242 1.08382 1.09586 1.10638 1.12835 1.13832 1.13974 1.15255 1.15466 1.16079 1.16692 1.17444 1.19207 1.21770 1.23199 1.23858 1.25213 1.29970 1.31655 1.32041 1.33525 1.35785 1.37550 1.39386 1.43354 1.44488 1.47324 1.47907 1.51571 1.55948 22.29644 22.39628 22.48835 22.50473 22.53363 22.54622 22.56230 22.58202 22.59885 22.61100 22.62252 22.64314 22.66404 22.67613 22.68098 22.69554 22.69841 22.72027 22.75448 22.77588 22.78974 22.80148 22.82829 31.56019 31.56312 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 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 H H H H H H H H H H H H H H H H H H H H H H -0.160137 -0.028586 0.054413 -0.375347 -0.375162 0.370681 0.354748 -0.420979 -0.420850 -0.553380 -0.546658 -0.641074 -0.665259 0.556949 -0.363591 -0.346938 0.401908 0.232584 -0.354915 -0.073243 -0.386687 -0.391802 -0.320669 -0.270620 -0.230474 0.211395 0.211207 0.210711 0.211990 0.208424 0.222679 0.222303 0.208233 0.218899 0.232130 0.230225 0.218951 0.230953 0.234431 0.250507 0.207673 0.223831 0.255944 0.233404 0.258390 0.224779 0.228025 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 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 -0.160137 -0.028586 0.054413 0.047256 0.047539 0.370681 0.354748 0.010125 0.009687 -0.102351 -0.097482 -0.410120 -0.430828 0.556949 -0.113084 -0.139265 0.401908 0.232584 -0.131084 -0.073243 -0.130743 -0.158399 -0.062279 -0.045841 -0.002449 0.00000 -3.44776190e+00 2.91621836e-01 1.94981372e-01 5.89208558e+02 -9.72178961e+00 2.83223711e+02 -5.82538834e+00 1.50836934e+01 1.45088083e+02 -7.8733 -3.2892 -0.0008 -0.0004 0.0005 6.0478 18.2002 27.2804 34.9448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1762 27.1480 34.9018 72.3539 75.5884 97.0555 122.3947 143.6754 152.8508 179.6492 203.9926 207.7556 251.2494 281.9011 292.5001 309.0382 318.8662 374.8238 396.8959 406.1162 423.9241 437.1828 445.9979 472.8399 486.3429 493.2415 501.5482 520.2421 528.8304 536.5533 566.6162 577.4721 612.4160 617.1353 640.9576 654.1045 697.8530 735.5451 750.0443 775.4039 794.8145 806.1299 830.4131 847.5126 851.0988 864.1566 872.8245 878.5516 882.9708 885.6575 898.0989 904.7236 908.1795 919.6748 957.4119 965.1277 983.4705 989.6578 998.5853 1019.4300 1023.9475 1029.0574 1055.7462 1063.6387 1075.9285 1080.9227 1082.3676 1095.8108 1142.5079 1151.5488 1170.1773 1176.1422 1182.1931 1197.9321 1209.2509 1210.1928 1213.4030 1231.9761 1244.3942 1262.9890 1269.2197 1271.1025 1283.9237 1308.8049 1315.7452 1320.8962 1331.0107 1331.9234 1344.9809 1348.1578 1348.8038 1353.5079 1374.2521 1384.4990 1389.4148 1411.1753 1432.0311 1448.5115 1450.7069 1456.3870 1459.0592 1464.1071 1464.8864 1474.5074 1478.8476 1505.0666 1521.6364 1536.2916 1564.2838 1572.7262 1611.7389 1620.9786 1635.3070 2907.5717 2913.4082 2960.2785 2961.6229 2998.5284 2999.4312 3018.1986 3020.5943 3036.3032 3036.7936 3065.3598 3065.9221 3086.8712 3101.4907 3107.3513 3114.3043 3118.3421 3127.4916 3143.3766 3144.6473 3164.4891 3172.1655 4.4753 4.5419 5.0642 3.2489 2.3825 4.9131 3.6189 3.6093 4.0129 4.2299 3.0099 3.7814 2.7941 4.6906 2.2244 1.8105 3.7878 3.8529 4.4205 3.2488 4.1579 3.4017 4.5328 3.3093 4.1886 3.9405 3.9933 4.2175 4.0126 3.7200 4.2017 3.3307 4.6522 3.7181 2.7015 3.3818 5.1169 3.9717 4.2786 1.3610 3.1914 5.1221 1.4105 1.6209 1.9605 1.4991 3.4364 1.8068 2.1691 1.9926 2.1259 1.5578 1.6253 2.6744 1.4343 1.3190 1.6591 1.8612 1.3593 2.4828 2.4555 2.5422 2.4942 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