Gaussian 09 GINC-KIMIK2079 CBGUSER 000213421 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:23,9,25,24,17,18,7,8,22,21,15,16,5,6,10,12,20,11,19,13,14,4,1,2,3/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:52OOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s20;s21;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17601.inp" -scrdir="/scratch/" chk=000213421.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 000213421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 11 41 12 13 14 19 5 6 10 7 26 27 8 28 29 9 30 31 9 32 33 34 35 11 36 37 12 38 39 40 14 15 16 17 42 18 43 18 44 45 20 21 22 23 24 46 25 47 48 49 50 25 51 52 1.4267 1.007 1.4545 1.3781 1.3983 1.3998 1.5012 1.5016 1.4966 1.5379 1.1128 1.111 1.5376 1.1113 1.1115 1.5337 1.1049 1.1081 1.5337 1.1082 1.105 1.1055 1.1064 1.546 1.1111 1.1112 1.5398 1.1148 1.1024 1.1064 1.4149 1.3995 1.3953 1.3984 1.0889 1.3992 1.0897 1.3991 1.0902 1.0888 1.4166 1.3938 1.3968 1.4894 1.4007 1.0868 1.4026 1.0895 1.0999 1.1076 1.0966 1.3948 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 12 14 5 5 6 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 4 4 4 11 11 36 1 1 1 10 10 12 2 2 2 11 11 39 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 24 20 20 25 20 20 20 48 48 49 21 21 25 22 22 24 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 41 13 19 6 10 10 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 11 36 37 36 37 37 10 12 38 12 38 38 11 39 40 39 40 40 14 15 15 13 16 16 17 42 42 18 43 43 18 44 44 17 45 45 20 21 21 22 23 23 24 46 46 25 47 47 48 49 50 49 50 50 25 51 51 24 52 52 110.5911 117.6253 117.8076 110.9994 110.7957 110.7525 109.7992 107.7508 112.6768 109.5198 109.8807 107.121 109.8112 107.8888 112.6523 109.6174 109.8715 106.9093 111.1531 109.6042 109.3926 110.5081 109.5618 106.5058 111.0306 109.4225 109.6495 109.6283 110.5422 106.4566 109.9381 110.193 110.1597 110.1896 110.1531 106.1458 108.1621 110.8688 114.2255 109.4112 108.7779 105.303 108.2207 110.0991 103.2862 113.2536 111.1044 110.3885 108.401 111.9885 100.6201 112.4963 111.9172 110.8139 115.6392 124.5048 119.7146 118.6153 120.0717 120.9677 119.0746 120.0733 120.8511 118.814 119.7391 121.4384 120.9425 119.3368 119.7198 120.444 119.5833 119.9726 113.0069 124.1746 122.8072 117.2423 120.4977 122.2599 118.2945 121.1585 120.5452 120.9139 119.5411 119.5444 111.0784 111.2974 112.8042 106.5217 107.8436 106.9867 120.359 119.4352 120.2058 120.3791 119.5334 120.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 13 13 13 12 12 19 19 14 14 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 1 1 1 10 10 10 38 38 38 2 2 15 15 2 2 14 14 3 3 13 13 13 13 42 42 14 14 43 43 15 15 44 44 3 3 21 21 3 3 20 20 19 19 23 23 19 19 19 22 22 22 19 19 46 46 20 20 47 47 21 21 51 51 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 11 11 11 12 12 12 13 13 14 14 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 12 38 11 39 40 14 15 13 16 20 21 7 26 27 7 26 27 8 28 29 8 28 29 11 36 37 11 36 37 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 1 12 38 1 12 38 1 12 38 2 39 40 2 39 40 2 39 40 3 16 3 16 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 45 22 23 22 23 24 46 24 46 25 47 25 47 48 49 50 48 49 50 25 51 25 51 24 52 24 52 22 52 22 52 79.1792 -45.0882 -162.966 85.2562 -39.4386 -157.1878 -135.2268 49.1248 -96.0809 90.6001 170.4274 -10.767 59.829 179.0462 -62.9999 -176.6826 -57.4654 60.4884 -59.9874 -179.4112 62.8213 176.4995 57.0757 -60.6918 148.412 28.4522 -90.3161 -87.9577 152.0825 33.3142 -57.3064 -179.7575 63.8122 -175.4327 62.1163 -54.3141 67.1588 -55.2922 -171.7226 57.535 -63.6077 179.9783 175.8952 54.7525 -61.6615 -66.9012 171.9561 55.5421 55.0225 176.6632 -66.5509 176.9493 -61.41 55.3759 -65.9968 55.6439 172.4298 -55.101 -176.7438 66.4764 65.9207 -55.7221 -172.502 -177.0253 61.3319 -55.448 175.6555 -61.9852 62.9253 -63.474 58.8852 -176.2043 51.0685 173.4277 -61.6618 40.108 164.5012 -69.9645 -81.1999 43.1933 168.7276 153.5038 -82.103 43.4312 13.449 -173.2942 -170.6796 2.5772 173.713 -5.9515 -1.7695 178.5659 171.341 -7.6134 -1.8183 179.2273 0.2806 -179.3751 179.9425 0.2868 0.3011 -179.5797 179.2371 -0.6438 0.467 -179.6526 -179.8786 0.0017 178.0902 -1.8191 -0.7341 179.3566 -178.1083 2.3734 0.5837 -178.9346 0.3397 -179.9365 -179.7527 -0.0289 78.2357 -40.2777 -160.5465 -101.669 139.8176 19.5489 -0.0312 -179.9485 179.4901 -0.4271 0.1795 179.9052 -179.5443 0.1814 -0.3421 179.9338 179.5745 -0.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 17939 LenP2D= 55221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.52D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00278 0.00353 0.00460 0.00470 0.00514 0.00541 0.00644 0.00750 0.00939 0.01286 0.01574 0.01864 0.01995 0.02048 0.02057 0.02079 0.02089 0.02099 0.02105 0.02107 0.02113 0.02129 0.02130 0.02136 0.02138 0.02150 0.02164 0.02299 0.02498 0.02837 0.03801 0.04006 0.04226 0.04349 0.04458 0.04687 0.04886 0.04994 0.05164 0.05396 0.05574 0.05835 0.05890 0.06067 0.06221 0.06625 0.07008 0.07210 0.07386 0.07476 0.07914 0.07967 0.07991 0.08386 0.08659 0.09031 0.09150 0.09234 0.11126 0.11921 0.12392 0.12680 0.13002 0.14284 0.14941 0.15551 0.15695 0.15891 0.15974 0.15991 0.15997 0.16008 0.16015 0.16028 0.16040 0.16175 0.16580 0.17955 0.19205 0.20309 0.21121 0.21723 0.21786 0.21999 0.22479 0.22799 0.23743 0.23873 0.24643 0.24932 0.25223 0.26345 0.27474 0.27929 0.28311 0.28529 0.28786 0.28848 0.30163 0.31139 0.31912 0.32021 0.32312 0.32422 0.32436 0.32501 0.32582 0.32608 0.32782 0.32821 0.32958 0.33033 0.33048 0.33092 0.33141 0.33162 0.33399 0.33447 0.33616 0.33816 0.34130 0.34803 0.34849 0.34893 0.34940 0.34949 0.35001 0.35128 0.35165 0.36076 0.39840 0.40521 0.41025 0.41633 0.42276 0.42572 0.44155 0.44585 0.45483 0.45544 0.45859 0.46075 0.46300 0.46398 0.46989 0.48067 0.50122 0.54157 0.67937 RFO step: Lambda=-1.55189785D-08. 1 2 0.00090117 0.00000018 0.00000008 0.00000001 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 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.77279 1.88062 2.79730 2.63456 2.67611 2.68131 2.80843 2.80626 2.80200 2.91477 2.08939 2.12093 2.91513 2.09014 2.12157 2.92136 2.09211 2.09282 2.92157 2.09279 2.09222 2.09091 2.09765 2.92982 2.08945 2.10548 2.89735 2.08891 2.09104 2.09174 2.69726 2.67460 2.65723 2.67259 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-1.09133 -3.00424 -0.89451 1.16238 -1.02742 3.13696 1.09066 2.99262 0.87382 -1.17249 2.51517 0.42828 -1.65050 -1.52409 2.67219 0.59342 -0.98399 -3.11820 1.11739 -3.07322 1.07575 -0.97184 1.15765 -0.97657 -3.02416 0.98242 -1.11787 3.11536 3.08770 0.98741 -1.06255 -1.15276 3.03014 0.98018 0.94528 3.08279 -1.15047 3.06641 -1.07927 0.97066 -1.14802 0.98949 3.03942 -0.94132 -3.07853 1.15487 1.15141 -0.98580 -3.03559 -3.06106 1.08492 -0.96487 2.98489 -1.11400 0.97837 -1.20209 0.98220 3.07457 0.81871 3.00300 -1.18782 1.08197 -3.13123 -0.98072 -1.10300 0.96699 3.11749 3.07043 -1.14277 1.00774 0.09914 3.11709 -3.03244 -0.01450 -3.12206 -0.00255 0.00857 3.12807 3.03411 -0.10279 0.01151 -3.12539 0.00032 3.13508 -3.11926 0.01550 -0.00246 3.14061 3.13427 -0.00584 -0.00347 3.13663 -3.13817 0.00194 3.11129 -0.03212 0.00756 -3.13584 -3.11145 0.01762 -0.01093 3.11815 0.00104 3.13715 -3.13870 -0.00259 1.08370 -0.97694 -3.09067 -2.05980 2.16275 0.04901 0.00557 -3.13574 -3.12345 0.01842 -0.00611 3.13161 3.14103 -0.00444 0.00271 -3.13500 -3.13916 0.00631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.003841 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.075146e-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 R54 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 11 41 12 13 14 19 5 6 10 7 26 27 8 28 29 9 30 31 9 32 33 34 35 11 36 37 12 38 39 40 14 15 16 17 42 18 43 18 44 45 20 21 22 23 24 46 25 47 48 49 50 25 51 52 1.4673 0.9952 1.4803 1.3941 1.4161 1.4189 1.4862 1.485 1.4828 1.5424 1.1057 1.1223 1.5426 1.1061 1.1227 1.5459 1.1071 1.1075 1.546 1.1075 1.1072 1.1065 1.11 1.5504 1.1057 1.1142 1.5332 1.1054 1.1065 1.1069 1.4273 1.4153 1.4061 1.4143 1.0939 1.4144 1.0944 1.4117 1.0953 1.0945 1.4217 1.4122 1.4151 1.5145 1.4148 1.0946 1.415 1.0966 1.1057 1.1054 1.1033 1.4129 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 12 14 5 5 6 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 4 4 4 11 11 36 1 1 1 10 10 12 2 2 2 11 11 39 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 24 20 20 25 20 20 20 48 48 49 21 21 25 22 22 24 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 41 13 19 6 10 10 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 11 36 37 36 37 37 10 12 38 12 38 38 11 39 40 39 40 40 14 15 15 13 16 16 17 42 42 18 43 43 18 44 44 17 45 45 20 21 21 22 23 23 24 46 46 25 47 47 48 49 50 49 50 50 25 51 51 24 52 52 108.6696 119.0928 121.2966 111.6791 113.8185 112.7844 110.8133 108.1959 111.2993 110.1682 108.844 107.4624 111.1589 108.7866 110.721 110.1035 109.0382 106.9432 110.8228 109.3846 108.7235 110.6648 109.5033 107.6654 110.5507 108.8168 109.4377 109.5397 110.7205 107.709 110.1523 110.53 109.3135 110.5587 109.2729 106.9443 111.5592 109.1473 112.6221 108.2433 107.7562 107.3363 111.1825 111.1107 104.4432 112.2385 109.6168 107.897 105.4912 109.8951 109.5807 110.257 110.1733 111.2824 115.9932 124.8991 119.105 121.5477 117.6934 120.3943 120.1483 120.0965 119.7432 120.2841 118.1635 121.5519 120.5022 119.3013 120.1954 119.5615 119.9256 120.5129 114.7756 123.1463 122.0402 117.2908 120.4118 122.2973 119.2446 120.1705 120.581 121.7687 118.5009 119.7297 111.1348 111.0999 111.0005 106.2367 108.4799 108.7246 120.0683 119.4811 120.4506 119.5845 120.1419 120.2733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 13 13 13 12 12 19 19 14 14 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 1 1 1 10 10 10 38 38 38 2 2 15 15 2 2 14 14 3 3 13 13 13 13 42 42 14 14 43 43 15 15 44 44 3 3 21 21 3 3 20 20 19 19 23 23 19 19 19 22 22 22 19 19 46 46 20 20 47 47 21 21 51 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 11 11 11 12 12 12 13 13 14 14 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 12 38 11 39 40 14 15 13 16 20 21 7 26 27 7 26 27 8 28 29 8 28 29 11 36 37 11 36 37 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 1 12 38 1 12 38 1 12 38 2 39 40 2 39 40 2 39 40 3 16 3 16 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 45 22 23 22 23 24 46 24 46 25 47 25 47 48 49 50 48 49 50 25 51 25 51 24 52 24 52 22 52 22 70.0855 -55.6965 -171.7752 -167.8643 73.294 -49.2825 174.5876 -6.0209 -61.4163 125.4918 165.9648 -16.2342 58.7457 179.6237 -62.5246 -172.1287 -51.2507 66.601 -58.8691 179.7339 62.4891 171.463 50.066 -67.1788 144.1014 24.5307 -94.574 -87.334 153.0953 33.9906 -56.3814 -178.6621 64.02 -176.0848 61.6345 -55.6833 66.3253 -55.9554 -173.2732 56.2868 -64.0516 178.4946 176.9104 56.572 -60.8818 -66.051 173.6106 56.1568 54.1593 176.6298 -65.9182 175.6905 -61.839 55.613 -65.7772 56.6933 174.1453 -53.9304 -176.3839 66.1717 65.9746 -56.4789 -173.9233 -175.3828 62.1637 -55.2807 171.0217 -63.8255 56.0549 -68.8742 56.2786 176.1589 46.9109 172.0637 -68.056 62.0057 -179.3939 -56.1796 -63.1865 55.4138 178.6282 175.9369 -65.4628 57.7515 5.6916 178.5992 -173.7373 -0.8296 -178.8839 -0.1497 0.4902 179.2244 173.8341 -5.896 0.6589 -179.0712 0.018 179.627 -178.7207 0.8883 -0.1419 179.9439 179.5789 -0.3353 -0.1975 179.7161 -179.803 0.1107 178.2638 -1.8365 0.4358 -179.6644 -178.2728 1.0085 -0.6283 178.653 0.0598 179.7462 -179.8379 -0.1515 62.1186 -55.9466 -177.0574 -117.9868 123.948 2.8372 0.3191 -179.6636 -178.9592 1.0581 -0.3523 179.4266 179.9651 -0.256 0.1578 -179.6208 -179.8597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:23,9,25,24,17,18,7,8,22,21,15,16,5,6,10,12,20,11,19,13,14,4,1,2,3/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:52OOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s20;s21;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4518827 0.1238206 0.1065393 -9.96707 -9.95740 -9.94615 -9.94360 -9.91616 -9.91609 -9.91543 -9.91438 -9.91239 -9.91109 -9.90964 -9.90426 -9.89736 -9.89702 -9.89363 -9.89090 -9.88878 -9.88862 -9.88819 -9.87608 -1.00433 -0.98295 -0.92075 -0.83350 -0.79638 -0.77698 -0.72331 -0.70869 -0.70274 -0.69316 -0.67708 -0.67302 -0.66019 -0.62541 -0.61414 -0.58364 -0.57531 -0.55755 -0.55373 -0.53661 -0.52823 -0.52476 -0.49582 -0.49026 -0.47516 -0.45468 -0.44708 -0.44207 -0.43309 -0.42587 -0.42124 -0.41351 -0.40912 -0.40132 -0.39529 -0.38909 -0.38795 -0.37827 -0.37370 -0.36938 -0.36239 -0.36022 -0.35023 -0.34964 -0.34567 -0.33824 -0.33682 -0.33092 -0.32286 -0.32165 -0.30946 -0.30213 -0.30058 -0.29810 -0.29238 -0.28391 -0.28075 -0.27415 -0.26848 -0.26691 -0.25600 -0.23423 -0.21658 -0.21029 -0.20231 -0.19208 -0.16777 -0.05037 -0.04054 -0.02590 -0.01801 0.03396 0.06820 0.07614 0.08723 0.08973 0.09424 0.09827 0.10257 0.10539 0.10933 0.11020 0.11197 0.12022 0.12438 0.12831 0.13366 0.13894 0.13958 0.14126 0.14626 0.14735 0.15097 0.15502 0.15991 0.16286 0.16946 0.17057 0.17878 0.18046 0.18247 0.18996 0.19318 0.19725 0.19992 0.20189 0.20609 0.20921 0.20972 0.21524 0.21594 0.22291 0.23017 0.23708 0.24010 0.24671 0.24892 0.25408 0.26316 0.26515 0.27338 0.27481 0.28019 0.28436 0.28916 0.29297 0.29700 0.30614 0.30872 0.31811 0.32093 0.32351 0.32779 0.33806 0.34071 0.34728 0.35038 0.35659 0.35785 0.36469 0.36798 0.37247 0.37567 0.38237 0.38560 0.38744 0.38946 0.39443 0.39851 0.40181 0.40768 0.41294 0.41637 0.42313 0.42694 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.5935 1.3320 2.7419 3.4397 -137.8271 -148.2628 -144.8246 0.6681 1.3570 1.1886 5.8111 -4.6247 -1.1865 0.6681 1.3570 1.1886 20.4353 88.8971 19.9433 1.9501 31.6693 -21.4182 -15.2784 35.0256 1.6265 -12.4293 -9513.8766 -1356.1509 -2795.7460 -256.5860 -1093.7207 -63.7030 -449.7360 -1256.1834 -402.0964 -1810.8869 -1964.5591 -687.1839 -127.4708 -376.7297 38.1543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:23,9,25,24,17,18,7,8,22,21,15,16,5,6,10,12,20,11,19,13,14,4,1,2,3/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:52OOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s20;s21;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2674129 0.1447021 0.1185051 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= 290 290 290 290 290 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18037 LenP2D= 55036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.92633789072 -1095.03140724806 -0.105069357338 -1095.28845810004 -0.257050851973 -1095.29754793421 -0.009089834174 -1095.35971359661 -0.062165662396 -1095.36162498911 -0.001911392500 -1095.36172287265 -0.000097883543 -1095.36176157765 -0.000038705001 -1095.36160293945 0.000158638203 -1095.36161061557 -0.000007676126 -1095.36160750209 0.000003113485 -1095.36161197046 -0.000004468367 -1095.36161204510 -0.000000074643 -1095.36161204617 -0.000000001074 -1095.36161204634 -0.000000000169 -1095.36161204636 -0.000000000020 -1095.36161205 16 1.090689459828e+03 -7.098942602710e+03 2.639454888916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. 6.26921817e-01 5.24054005e-01 1.07875688e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025862210 -0.013774110 -0.013108586 -0.008552521 0.000683390 -0.002592239 0.008052773 -0.002071150 0.002116599 -0.002203055 -0.017058381 0.012251817 -0.002397268 0.011425952 -0.004162314 -0.003203854 0.011564357 -0.007010573 -0.002741112 0.002141564 0.005718771 0.004686163 -0.000503461 -0.005180117 0.005187159 0.002657531 0.002572037 0.006016060 0.011357680 -0.002271493 0.009050818 -0.003164901 0.001527077 0.007746419 0.008212346 -0.016965796 -0.011415622 -0.001484488 0.004910690 0.004799972 0.001103104 0.007042777 0.003515131 0.004449212 -0.002172653 -0.003024882 -0.003438545 0.001344590 0.005948723 0.007028421 0.007328392 -0.005604792 0.000825433 0.011842902 -0.003300248 -0.011470852 -0.010663281 -0.002482135 0.003432811 0.000606708 0.001192271 0.005001389 0.004342418 -0.003646097 -0.001290201 -0.004788572 0.013953622 -0.006051197 0.000127815 -0.004950360 0.008468899 0.002490389 -0.009193223 -0.000604626 -0.007646221 0.003701479 -0.002967559 -0.001576649 0.001652829 -0.005237415 0.000335634 -0.000113399 -0.000544464 0.003021382 -0.001636281 -0.003746771 0.003804426 -0.000409758 -0.000676344 0.002097463 -0.000507559 -0.000716807 -0.001674243 -0.001749249 -0.000416860 0.000333500 0.001209647 -0.001786482 -0.000490849 0.000880097 0.000780132 0.000236661 -0.001062104 -0.002475026 0.000195733 0.004079123 0.002698722 -0.001413783 0.003191220 -0.000306443 -0.001170518 -0.000299314 0.005169686 0.007567254 0.003092233 -0.002389386 -0.000702291 0.008328181 -0.003172786 0.000666306 0.011748299 0.002830409 -0.001049252 0.002181061 0.003061865 -0.000538936 -0.001747271 -0.002880299 0.000402364 0.001739994 0.002083869 0.002469849 -0.001267363 0.000323472 0.004021529 0.001363921 0.002772565 0.003616479 0.000010687 -0.003358079 -0.003197031 0.000541769 -0.003521761 0.003419193 -0.006437645 -0.007081224 -0.001693584 -0.002988817 -0.000702221 -0.003993104 -0.002616659 0.003710648 0.000596611 -0.004456853 0.001108385 -0.002945282 0.025862210 0.005666727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1095.38303394013 -1095.38299211713 0.000041822997 -1095.38309864015 -0.000106523013 -1095.38310617013 -0.000007529982 -1095.38310384100 0.000002329130 -1095.38310677121 -0.000002930214 -1095.38310683702 -0.000000065804 -1095.38310683764 -0.000000000623 -1095.38310683783 -0.000000000191 -1095.38310683786 -0.000000000029 -1095.38310683786 -0.000000000006 -1095.38310684 11 1.089819267752e+03 -7.023721039659e+03 2.602430622776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 -18.800344 -18.798536 -18.744963 -13.984515 -9.973923 -9.967692 -9.963560 -9.951494 -9.948039 -9.914095 -9.913885 -9.913759 -9.912719 -9.912671 -9.912044 -9.910412 -9.908652 -9.905837 -9.905114 -9.903009 -9.899927 -9.889246 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1.749504 1.572883 1.520172 1.648992 1.567007 1.412623 1.501719 1.472189 1.535767 1.576432 1.431521 1.212816 1.522522 1.362949 1.182989 1.231058 1.264487 1.315518 1.331921 1.479253 1.237879 1.114600 1.282845 1.261782 1.183579 1.143643 1.117263 1.273714 1.328005 1.319739 1.376055 1.443040 1.235178 1.386772 1.246252 1.391482 1.531098 1.323196 1.404672 1.345567 1.140846 1.774420 1.849110 1.592278 1.592820 1.186061 1.431209 1.384934 1.845518 1.327526 1.247600 2.204668 1.690698 1.710536 1.693049 1.474309 1.482495 1.546725 1.609430 2.077193 1.883504 1.777830 1.309299 1.530494 1.433221 1.483390 1.270695 1.270304 1.647230 1.153917 1.311698 1.247804 1.368681 1.076837 1.168904 1.377062 1.271909 1.338284 1.299140 1.162069 1.183571 1.158413 1.513616 1.279185 1.380486 1.524531 1.293154 1.748279 1.352896 1.398780 1.269399 1.491770 1.772956 1.548188 1.632750 1.282121 1.340573 1.295715 1.376901 1.453435 1.238232 1.272620 1.352447 1.402807 1.323222 1.613031 1.482352 1.316933 1.409356 1.781195 1.499517 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2.762785 2.668817 2.867681 2.715052 2.771151 2.945587 2.817948 2.884297 2.819972 2.970676 3.066630 3.183979 2.878433 2.889325 3.037156 2.910392 4.049363 4.883782 5.492704 5.493118 57.406477 57.406841 57.409587 57.410310 57.406779 57.408797 57.407055 57.406195 57.410270 57.401215 57.398141 57.395720 57.393393 57.390543 57.396624 57.386877 57.385464 57.373345 57.397283 57.382528 57.383757 80.072704 105.847195 105.841182 105.839436 1.089819267752D+03 PT36122.900S 2017-11-17T05:39:43.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13227 0.85952 0.93667 0.91567 0.99056 1.21535 1.25819 0.20671 0.45915 0.48422 1.13226 0.85941 0.93787 0.90403 1.07509 1.33099 1.05269 0.27089 0.47816 0.23078 1.13221 0.85945 0.93282 0.92137 1.13747 1.17095 1.16320 0.32684 0.36162 0.32406 1.15951 0.83074 0.83524 0.79411 0.89104 1.14827 0.93728 0.05480 0.35031 0.10742 1.17435 0.81415 0.73051 0.64193 0.92356 0.91911 0.78165 0.15862 0.17950 0.05418 1.17435 0.81418 0.73219 0.62862 0.80959 0.89113 0.92297 0.03600 0.16566 0.18202 1.17428 0.81422 0.72397 0.61654 0.85889 0.89320 0.91319 0.05727 0.17050 0.18040 1.17428 0.81423 0.72407 0.61964 0.88998 0.90401 0.87211 0.13233 0.17127 0.09746 1.17428 0.81428 0.72451 0.60615 0.88390 0.91128 0.86908 0.13551 0.19211 0.08804 1.17435 0.81408 0.73342 0.64568 0.84648 0.89806 0.88643 0.12038 0.19750 0.08171 1.17444 0.81401 0.74906 0.52095 0.82605 0.83008 0.89546 0.11244 0.04400 0.12581 1.17441 0.81405 0.74978 0.63476 0.70829 0.93151 0.95414 0.07866 0.12576 0.18861 1.17437 0.81383 0.77218 0.29514 0.88993 0.88927 0.78720 0.05790 0.08752 -0.00829 1.17433 0.81389 0.76500 0.34157 0.88650 0.80593 0.87896 0.13092 0.04610 -0.03370 1.17430 0.81404 0.74874 0.52184 0.88677 0.84700 0.91548 0.19405 0.19953 0.05090 1.17435 0.81401 0.75265 0.53408 0.87305 0.85834 0.90452 0.20199 0.19711 0.04363 1.17438 0.81411 0.75362 0.53074 0.85824 0.84705 0.91735 0.09825 0.16724 0.07033 1.17436 0.81415 0.75211 0.52516 0.85543 0.84037 0.93313 0.08569 0.10601 0.14453 1.17442 0.81382 0.77607 0.31592 0.77778 0.93316 0.83793 0.08125 0.00342 0.05494 1.17433 0.81393 0.75642 0.36057 0.88600 0.86970 0.85570 -0.00660 -0.01592 0.00119 1.17428 0.81408 0.75081 0.49485 0.88022 0.88896 0.88814 0.10608 0.15814 0.18705 1.17437 0.81404 0.75397 0.53337 0.87250 0.88714 0.86722 0.10503 0.17156 0.20884 1.17414 0.81423 0.72105 0.73662 0.92267 0.89575 0.93413 0.19145 0.17869 0.23528 1.17438 0.81412 0.75407 0.52636 0.87603 0.89364 0.85254 0.12306 0.14923 0.08101 1.17436 0.81416 0.75340 0.50803 0.88945 0.87556 0.86454 0.17332 0.04769 0.14553 0.51564 0.24726 0.51489 0.29819 0.51673 0.27652 0.51403 0.30042 0.51507 0.29141 0.51250 0.28885 0.51215 0.28622 0.51492 0.28978 0.51626 0.27012 0.51436 0.29096 0.51377 0.25744 0.51215 0.26305 0.51492 0.26229 0.51143 0.26245 0.51352 0.25468 0.46834 0.14911 0.51535 0.23632 0.51379 0.21838 0.51782 0.24894 0.51798 0.24792 0.51581 0.22078 0.51958 0.24158 0.50941 0.25239 0.51014 0.24406 0.51284 0.26270 0.51915 0.25218 0.51981 0.25255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458313 -0.272173 -0.329973 -0.108713 -0.377567 -0.356710 -0.402462 -0.399360 -0.399139 -0.398077 -0.092305 -0.359954 0.240951 0.190495 -0.352645 -0.353724 -0.231313 -0.230928 0.231284 0.304676 -0.342607 -0.388042 -0.804018 -0.244441 -0.246037 0.237101 0.186926 0.206742 0.185551 0.193523 0.198652 0.201631 0.195300 0.213617 0.194684 0.228788 0.224806 0.222788 0.226115 0.231793 0.382557 0.248334 0.267838 0.233240 0.234105 0.263408 0.238841 0.238198 0.245796 0.224462 0.228662 0.227637 0.00000 -9.96769 -9.96356 -9.95149 -9.94804 -9.91410 -9.91389 -9.91376 -9.91272 -9.91267 -9.91204 -9.91041 -9.90865 -9.90584 -9.90511 -9.90301 -9.89993 -9.88925 -9.88895 -9.88753 -9.88673 -0.98765 -0.96972 -0.91408 -0.83589 -0.78670 -0.77221 -0.72223 -0.70505 -0.69917 -0.68971 -0.67569 -0.67004 -0.65770 -0.62408 -0.61549 -0.57622 -0.57455 -0.55711 -0.54985 -0.53619 -0.52667 -0.52016 -0.49379 -0.48714 -0.47276 -0.44861 -0.44056 -0.43411 -0.43058 -0.42291 -0.41852 -0.41376 -0.40966 -0.39668 -0.39468 -0.38895 -0.38033 -0.37452 -0.37296 -0.36678 -0.36354 -0.35653 -0.35091 -0.34889 -0.34106 -0.33745 -0.33537 -0.32958 -0.32427 -0.31793 -0.30805 -0.30751 -0.29874 -0.29678 -0.28675 -0.28501 -0.28353 -0.28000 -0.27591 -0.26867 -0.25957 -0.22778 -0.22034 -0.21191 -0.20183 -0.18952 -0.16069 -0.04401 -0.03587 -0.03189 -0.02444 0.02781 0.06151 0.07524 0.08669 0.09149 0.09566 0.09685 0.10237 0.10369 0.10430 0.10884 0.11124 0.11919 0.12291 0.12449 0.13114 0.13234 0.13666 0.13740 0.14261 0.14437 0.14655 0.14983 0.15303 0.16122 0.16333 0.16841 0.17340 0.17750 0.18106 0.18612 0.18861 0.18937 0.19374 0.19663 0.19889 0.20536 0.20790 0.21626 0.21773 0.21990 0.22517 0.22886 0.23474 0.24319 0.24631 0.25219 0.25715 0.26139 0.26278 0.26811 0.27658 0.28321 0.28820 0.28913 0.29225 0.29563 0.30452 0.30896 0.31420 0.31814 0.32376 0.32958 0.34287 0.34406 0.35155 0.35474 0.35930 0.36006 0.36270 0.36780 0.37047 0.37147 0.37523 0.37933 0.38311 0.38685 0.39114 0.39839 0.40244 0.41006 0.41238 0.41484 0.41960 0.42601 0.42995 0.43320 0.44475 0.44660 0.45093 0.45220 0.45721 0.46718 0.46981 0.48111 0.48705 0.49353 0.50054 0.51321 0.51680 0.52743 0.52850 0.53190 0.54742 0.55423 0.57351 0.59350 0.60061 0.60446 0.61284 0.62212 0.63284 0.64383 0.65636 0.66560 0.67112 0.67583 0.70348 0.71784 0.73305 0.75752 0.77890 0.79655 0.80582 0.84182 0.84616 0.84888 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85947 0.94337 0.91941 1.00665 1.30477 1.12809 0.23682 0.50548 0.41537 1.13229 0.85940 0.93814 0.91389 1.08450 1.19342 1.16266 0.26393 0.39178 0.35668 1.13225 0.85942 0.93632 0.91707 1.30486 1.09533 1.05226 0.46709 0.28051 0.26402 1.15937 0.83092 0.82586 0.76022 0.89742 1.12957 0.98863 0.04854 0.31934 0.13839 1.17436 0.81422 0.73286 0.62618 0.92455 0.84471 0.85273 0.16295 0.14295 0.09558 1.17435 0.81420 0.73192 0.62800 0.81496 0.93262 0.87694 0.03959 0.21688 0.13254 1.17429 0.81423 0.72427 0.62034 0.85447 0.92223 0.88182 0.05457 0.19434 0.14794 1.17429 0.81423 0.72418 0.62206 0.88702 0.89333 0.87812 0.12667 0.15910 0.11207 1.17431 0.81428 0.72416 0.61347 0.88058 0.88803 0.88440 0.14159 0.14504 0.13309 1.17433 0.81415 0.73302 0.63985 0.84527 0.88730 0.90368 0.10063 0.12239 0.15762 1.17446 0.81393 0.74414 0.55908 0.82558 0.90720 0.80691 0.10404 0.10199 0.09606 1.17442 0.81408 0.74939 0.62496 0.78718 0.88595 0.91285 0.09957 0.12665 0.13779 1.17440 0.81393 0.77286 0.29070 0.83572 0.90658 0.80582 -0.00996 0.02639 0.09856 1.17437 0.81396 0.76488 0.34458 0.90898 0.75796 0.88560 0.04728 0.02155 0.10409 1.17432 0.81413 0.74705 0.53177 0.90612 0.87567 0.85552 0.16663 0.12157 0.14698 1.17437 0.81408 0.75319 0.54298 0.88738 0.89351 0.83982 0.19662 0.10515 0.14065 1.17440 0.81413 0.75273 0.54360 0.86981 0.89781 0.83794 0.04442 0.15580 0.14831 1.17439 0.81418 0.75241 0.52635 0.88272 0.87456 0.85619 0.10118 0.05325 0.19555 1.17447 0.81386 0.77450 0.33794 0.82666 0.95576 0.74319 0.18829 -0.08479 0.02371 1.17437 0.81393 0.75323 0.41004 0.78294 0.89124 0.91510 0.20516 -0.12920 -0.10658 1.17432 0.81407 0.74879 0.51668 0.79502 0.93175 0.90886 0.26370 0.16875 0.04697 1.17441 0.81405 0.75315 0.55124 0.76655 0.93478 0.90676 0.24807 0.18466 0.04944 1.17419 0.81430 0.72394 0.72170 0.92833 0.89118 0.91221 0.23580 0.18912 0.19565 1.17441 0.81412 0.75305 0.53824 0.76345 0.92814 0.91341 0.25123 0.04986 0.06328 1.17439 0.81418 0.75277 0.52254 0.77362 0.90512 0.93215 0.24411 -0.01726 0.14163 0.51715 0.26230 0.51097 0.31723 0.51872 0.27395 0.51036 0.31361 0.51377 0.29368 0.51225 0.28679 0.51239 0.28808 0.51379 0.29311 0.51561 0.27030 0.51295 0.29674 0.51272 0.26082 0.51160 0.26873 0.51784 0.26628 0.50804 0.25452 0.51313 0.25976 0.47710 0.15234 0.51534 0.23261 0.51146 0.23175 0.51558 0.25739 0.51523 0.25395 0.51248 0.22251 0.51631 0.25191 0.50668 0.25207 0.50670 0.25493 0.51145 0.27503 0.51492 0.25123 0.51551 0.25620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451760 -0.296682 -0.309130 -0.098283 -0.371081 -0.361992 -0.388495 -0.391078 -0.398959 -0.378224 -0.133387 -0.312836 0.285001 0.176746 -0.339757 -0.347752 -0.238943 -0.230782 0.246408 0.289758 -0.368901 -0.383111 -0.786421 -0.249186 -0.243276 0.220547 0.171800 0.207335 0.176039 0.192551 0.200955 0.199529 0.193094 0.214087 0.190309 0.226459 0.219665 0.215882 0.237439 0.227108 0.370558 0.252053 0.256794 0.227036 0.230820 0.265006 0.231779 0.241248 0.238373 0.213519 0.233850 0.228292 0.00000 5.63807678e-01 1.21115293e-01 5.39005314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4331 0.3078 1.3700 2.0063 -142.8816 -137.3371 -151.2938 -0.9961 -0.8376 6.7314 0.9559 6.5004 -7.4563 -0.9961 -0.8376 6.7314 54.9676 50.5359 -39.4380 -0.2484 20.6029 -7.9038 -28.3802 20.1207 -4.5385 -11.4193 -8048.2045 -2528.4196 -2878.9368 242.7098 -179.6399 373.8521 -411.8488 -18.8823 -410.4905 -1769.9511 -1676.3882 -834.7447 -163.4212 -16.6296 61.3576 0 -1095.3831068 2.882E-9 8.398E-6 0.7107131,4.8328937,-5.5436068,-0.7405732,-0.6227641,5.0046084 C01 [X(C21H27N1O3)] 0.5638077 0.1211153 0.5390053 @ -0.000027345 0.000003203 -0.000026555 0.000008743 -0.000024146 -0.000011336 0.000007424 0.000026441 0.000014580 0.000006697 0.000001413 -0.000006580 -0.000001919 0.000008562 0.000003951 -0.000002817 0.000008043 -0.000000720 -0.000004788 0.000002380 -0.000000625 0.000006153 0.000006048 0.000002251 -0.000000765 0.000007273 0.000003411 -0.000000631 0.000007538 0.000005954 0.000021260 -0.000000986 0.000036760 -0.000013813 -0.000003004 -0.000006453 -0.000004320 0.000018523 0.000007775 -0.000006602 -0.000035391 -0.000012864 -0.000004651 -0.000001629 0.000000827 -0.000002521 0.000012795 0.000007975 0.000004327 0.000000886 -0.000007795 -0.000014171 -0.000015260 -0.000001513 -0.000006062 -0.000014816 -0.000014296 0.000003669 -0.000000034 0.000011011 -0.000003272 0.000001213 -0.000006683 0.000003494 -0.000008586 -0.000008823 -0.000000925 -0.000002958 -0.000001940 0.000003052 0.000004769 0.000013113 0.000002512 -0.000014003 -0.000002423 0.000002310 0.000002925 -0.000000878 0.000004299 0.000002063 0.000001308 -0.000001668 0.000002881 0.000002372 0.000001630 0.000004385 0.000002649 0.000002612 0.000006400 0.000001423 0.000003136 0.000005858 0.000000384 -0.000002845 0.000007264 0.000001896 -0.000000667 0.000008553 0.000000923 0.000001769 0.000008448 0.000001199 0.000003307 0.000008086 0.000001351 0.000006641 0.000002550 0.000000589 -0.000000608 0.000001426 -0.000004845 -0.000003114 -0.000000071 -0.000001340 -0.000002131 0.000004927 0.000005607 -0.000002579 0.000000149 -0.000002970 0.000006710 -0.000005961 0.000003678 -0.000004027 0.000001693 -0.000002038 -0.000001890 -0.000009152 -0.000002372 -0.000005792 -0.000001398 -0.000001969 -0.000004103 -0.000003030 -0.000001705 0.000000170 -0.000006610 0.000002651 0.000006040 -0.000005128 0.000000153 0.000004671 -0.000003551 -0.000001210 0.000008142 -0.000002434 -0.000001329 0.000005666 -0.000005798 0.000000510 -0.000002209 -0.000008060 -0.000003823 0.000001800 -0.000004693 -0.000001215 314.2295999999998 AuxInfo=1/0/N:23,9,25,24,17,18,7,8,22,21,15,16,5,6,10,12,20,11,19,13,14,4,1,2,3/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:52OOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s20;s21;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000213421 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:23,9,25,24,17,18,7,8,22,21,15,16,5,6,10,12,20,11,19,13,14,4,1,2,3/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:52OOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s20;s21;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28554.inp" -scrdir="/scratch/" chk=000213421-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 000213421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000073 0.076055 0.023980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2236.0880557666 304 708 304 92 92 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 52 52 52 1.00e+00 60 F C21H27NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:23,9,25,24,17,18,7,8,22,21,15,16,5,6,10,12,20,11,19,13,14,4,1,2,3/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:52OOONCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s2s11;s2;s3s13;s13;s14;s15;s16s17;s3;s19;s19;s20;s20;s21;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2674129 0.1447021 0.1185051 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= 20910 NPrTT= 105717 LenC2= 18037 LenP2D= 55036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 295 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.95918832790 -1095.05277651828 -0.093588190381 -1095.30321431211 -0.250437793832 -1095.32342337867 -0.020209066557 -1095.38044064224 -0.057017263569 -1095.38285606893 -0.002415426695 -1095.38296014494 -0.000104076004 -1095.38300036097 -0.000040216037 -1095.38300504745 -0.000004686473 -1095.38300386775 0.000001179701 -1095.38301191232 -0.000008044570 -1095.38301052657 0.000001385743 -1095.38301220493 -0.000001678359 -1095.38301224019 -0.000000035256 -1095.38301224065 -0.000000000461 -1095.38301224070 -0.000000000055 -1095.38301224075 -0.000000000045 -1095.38301224 17 1.089819690965e+03 -7.023721455104e+03 2.602430696132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 750000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 4.75D+02 1.10D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.02D+02 1.83D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 3.83D-01 5.54D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.05D-04 5.55D-04. 89 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.35D-08 9.85D-06. 4 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.78D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.49D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 720 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.819 -9.726 280.231 -8.511 0.263 212.365 347.351 -24.901 507.535 -26.655 -5.804 403.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9668.900S 2017-11-17T06:20:35.000+01:00 -18.80034 -18.79853 -18.74496 -13.98454 -9.97390 -9.96768 -9.96357 -9.95149 -9.94803 -9.91409 -9.91389 -9.91374 -9.91271 -9.91268 -9.91203 -9.91041 -9.90864 -9.90584 -9.90511 -9.90301 -9.89994 -9.88925 -9.88895 -9.88754 -9.88674 -0.98765 -0.96972 -0.91408 -0.83589 -0.78669 -0.77221 -0.72223 -0.70505 -0.69917 -0.68971 -0.67569 -0.67004 -0.65770 -0.62408 -0.61549 -0.57622 -0.57455 -0.55711 -0.54985 -0.53618 -0.52667 -0.52016 -0.49379 -0.48715 -0.47276 -0.44860 -0.44056 -0.43410 -0.43058 -0.42291 -0.41852 -0.41375 -0.40966 -0.39668 -0.39468 -0.38895 -0.38033 -0.37452 -0.37296 -0.36678 -0.36355 -0.35653 -0.35091 -0.34889 -0.34106 -0.33745 -0.33538 -0.32958 -0.32427 -0.31793 -0.30805 -0.30751 -0.29874 -0.29678 -0.28675 -0.28501 -0.28353 -0.28000 -0.27591 -0.26867 -0.25957 -0.22778 -0.22034 -0.21191 -0.20183 -0.18952 -0.16071 -0.04401 -0.03587 -0.03189 -0.02444 0.02784 0.06152 0.07524 0.08670 0.09149 0.09567 0.09685 0.10237 0.10369 0.10430 0.10883 0.11124 0.11919 0.12291 0.12450 0.13115 0.13234 0.13666 0.13739 0.14261 0.14437 0.14654 0.14983 0.15303 0.16121 0.16334 0.16841 0.17339 0.17750 0.18106 0.18611 0.18860 0.18937 0.19373 0.19663 0.19890 0.20536 0.20790 0.21626 0.21773 0.21990 0.22518 0.22886 0.23474 0.24319 0.24631 0.25219 0.25715 0.26140 0.26280 0.26811 0.27658 0.28323 0.28823 0.28913 0.29225 0.29565 0.30454 0.30896 0.31419 0.31813 0.32374 0.32956 0.34288 0.34409 0.35156 0.35473 0.35929 0.36005 0.36272 0.36783 0.37050 0.37148 0.37521 0.37935 0.38316 0.38684 0.39115 0.39842 0.40247 0.41010 0.41239 0.41486 0.41960 0.42600 0.42996 0.43321 0.44479 0.44664 0.45091 0.45220 0.45720 0.46717 0.46982 0.48111 0.48706 0.49362 0.50057 0.51323 0.51681 0.52742 0.52852 0.53189 0.54743 0.55425 0.57348 0.59349 0.60064 0.60448 0.61287 0.62212 0.63287 0.64384 0.65639 0.66555 0.67117 0.67584 0.70350 0.71785 0.73306 0.75751 0.77892 0.79656 0.80581 0.84185 0.84616 0.84888 0.86519 0.88181 0.89791 0.90508 0.91537 0.92191 0.93254 0.93731 0.94072 0.95133 0.95580 0.96276 0.96811 0.97178 0.98139 1.00376 1.01026 1.01510 1.02580 1.04143 1.06172 1.07092 1.07466 1.09753 1.10708 1.11124 1.11739 1.13279 1.13881 1.14237 1.15161 1.15553 1.16890 1.17230 1.18887 1.19630 1.20958 1.22589 1.23110 1.24512 1.24832 1.27489 1.29304 1.30816 1.31497 1.36110 1.38990 1.39600 1.41091 1.46050 1.47801 1.48894 1.58568 1.74456 1.81919 1.83363 22.28250 22.31916 22.47553 22.50833 22.52889 22.54018 22.57593 22.58675 22.58880 22.59100 22.62215 22.63527 22.64459 22.66007 22.66270 22.66745 22.67426 22.67575 22.70178 22.76803 22.78674 31.55318 41.53944 41.57177 41.58847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451781 -0.296802 -0.309084 -0.098173 -0.371319 -0.361817 -0.388574 -0.391354 -0.398838 -0.378056 -0.133173 -0.313145 0.285292 0.176755 -0.339972 -0.347610 -0.238915 -0.230819 0.246316 0.289679 -0.368477 -0.383106 -0.786443 -0.249268 -0.243282 0.220583 0.171834 0.207315 0.175985 0.192586 0.200994 0.199562 0.193115 0.214102 0.190303 0.226389 0.219636 0.215814 0.237509 0.227146 0.370532 0.252097 0.256772 0.226994 0.230820 0.264812 0.231770 0.241263 0.238379 0.213522 0.233845 0.228290 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.081249 -0.296802 -0.309084 -0.098173 0.021098 0.021483 0.005005 0.001324 0.005567 0.067969 0.082641 0.151510 0.285292 0.176755 -0.087875 -0.090839 -0.011922 0.000002 0.246316 0.289679 -0.103666 -0.151336 -0.093279 -0.015423 -0.014992 0.00000 5.40681647e-01 5.32111001e-01 2.18364532e-01 2.29819400e+02 -9.72562235e+00 2.80230822e+02 -8.51136750e+00 2.63440226e-01 2.12365214e+02 -7.9685 -2.9407 -0.0005 0.0003 0.0005 3.0575 11.2024 18.2011 30.6465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5650 17.9108 30.6255 40.6706 43.1759 59.7422 71.3953 92.3980 96.2030 124.9073 131.3870 157.9012 168.1647 180.2905 205.5743 229.7126 240.3422 245.7451 285.4808 297.9922 302.7634 308.7850 354.7786 383.8447 397.1272 427.0148 433.1853 437.6206 449.6903 464.6785 468.7882 476.3460 509.9516 522.3066 538.0859 548.2778 571.6768 586.7451 614.2177 628.1435 705.3715 712.6933 738.1302 756.2939 760.3818 763.8576 777.1426 801.3785 804.4978 829.8006 843.8840 852.3352 854.9876 856.6825 864.4208 897.7381 920.3124 928.0350 933.6308 945.3942 958.2393 968.8697 974.9311 985.2516 990.3707 997.5320 1035.4888 1040.5020 1046.1876 1046.6459 1056.2668 1080.9555 1093.0001 1104.8765 1110.6658 1116.0715 1122.9613 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