Gaussian 09 GINC-KIMIK2075 CBGUSER 000151190 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.22369999999984 0 1 AuxInfo=1/0/N:18,19,17,15,13,11,9,7,5,6,8,10,12,14,16,3,4,2,1/E:(16,17)/CRV:16.1,17.1/rA:51SOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26638.inp" -scrdir="/scratch/" chk=000151190.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151190 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 32 16 16 16 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 2 3 4 16 19 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 42 43 18 44 45 46 47 48 49 50 51 1.6351 1.4523 1.4524 1.7632 1.4192 1.5315 1.5308 1.0971 1.0969 1.5323 1.0974 1.0973 1.531 1.0964 1.0964 1.5323 1.0974 1.0974 1.5313 1.0971 1.097 1.5305 1.0968 1.0968 1.5304 1.0972 1.0971 1.5334 1.0968 1.0969 1.5305 1.0965 1.0967 1.5229 1.0974 1.0974 1.5287 1.0968 1.0967 1.0947 1.0952 1.5204 1.0963 1.0961 1.0948 1.0947 1.0944 1.0929 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 2 2 2 3 3 4 1 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 1 1 1 14 14 42 15 15 15 18 18 44 17 17 17 46 46 47 2 2 2 49 49 50 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 16 4 16 16 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 18 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 109.1313 109.1381 97.1479 121.5123 108.5774 108.5829 119.1378 113.4514 108.8539 108.8884 109.2396 109.4281 106.7613 115.7415 108.8359 108.5645 108.4182 108.5582 106.3234 111.0514 109.5692 109.6743 109.6072 109.6247 107.234 115.6789 108.6621 108.3331 108.5794 108.863 106.3305 113.4133 109.4269 109.057 108.8858 109.0774 106.766 113.231 109.0712 108.9967 109.4374 109.1035 106.7984 113.4122 108.7905 109.1776 109.1091 109.3807 106.7543 113.3846 109.3374 109.17 108.9986 108.9446 106.7943 111.199 109.5748 109.4113 109.8451 109.5321 107.1905 115.4666 108.6417 108.5774 108.8925 108.9891 105.8459 111.3298 109.5331 109.6287 109.4552 109.6625 107.1369 113.0246 107.4618 107.3478 110.5965 109.6651 108.5941 111.4799 109.8861 109.8459 109.0563 109.2381 107.2334 110.988 111.0167 110.2584 108.3108 108.0794 108.0814 108.5903 110.1699 110.1705 108.9373 108.9243 110.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 16 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 15 15 15 44 44 44 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 2 2 16 16 16 16 16 16 16 16 16 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 14 42 43 14 42 43 14 42 43 49 50 51 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 1 42 43 1 42 43 1 42 43 18 44 45 18 44 45 18 44 45 46 47 48 46 47 48 46 47 48 67.4548 -67.4542 179.9963 -172.9896 64.7082 -51.9366 -59.9974 177.7005 61.0557 74.0092 -48.2929 -164.9378 -179.9936 60.7762 -60.7788 -177.9733 -55.6238 59.7061 -56.124 66.2256 -178.4446 59.9108 -177.7397 -62.4098 -179.6406 59.1322 -58.3215 58.7252 -62.5019 -179.9556 -57.8252 -179.0524 63.494 -177.0748 -54.6938 60.4293 60.3543 -177.2647 -62.1416 -54.7508 67.6302 -177.2467 -178.5338 -56.7486 59.7033 -57.329 64.4562 -179.0919 60.1179 -178.0968 -61.6449 -176.3892 61.4995 -54.7588 61.1859 -60.9254 -177.1837 -54.1747 -176.286 67.4556 -176.9512 -55.3405 60.8095 60.962 -177.4273 -61.2773 -55.1997 66.411 -177.439 -179.8026 -57.957 58.5424 -57.8959 63.9497 -179.551 58.627 -179.5274 -63.028 177.0481 -61.3261 55.9245 55.6158 177.2416 -65.5078 -60.8256 60.8002 178.0509 -177.8821 -55.2555 59.4146 60.0833 -177.29 -62.6199 -56.1011 66.5255 -178.8044 -178.4427 -57.2493 60.0388 60.0893 -178.7174 -61.4292 -57.39 63.8034 -178.9085 -177.9474 -57.4156 62.3221 59.5593 -179.9089 -60.1711 -55.4632 65.0686 -175.1936 178.6309 57.6031 -60.1394 57.392 -63.6358 178.6218 -59.8703 179.1019 61.3595 60.1898 -60.3318 179.9185 -178.2992 61.1791 -58.5706 -61.3932 178.0851 58.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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 51 51 51 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= 16653 NPrTT= 80694 LenC2= 10885 LenP2D= 33117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.06D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00141 0.00247 0.00321 0.00334 0.00343 0.00351 0.00355 0.00364 0.00368 0.00379 0.00386 0.00473 0.00496 0.00547 0.01544 0.03439 0.03444 0.03453 0.03455 0.03461 0.03469 0.03475 0.03512 0.03551 0.03647 0.03795 0.04110 0.04141 0.04412 0.04766 0.04790 0.04800 0.04803 0.04805 0.04808 0.04812 0.04815 0.04829 0.04853 0.04885 0.04908 0.05537 0.05623 0.07155 0.07865 0.08062 0.08179 0.08316 0.08395 0.08407 0.08436 0.08443 0.08456 0.08459 0.08469 0.08473 0.08484 0.08607 0.10242 0.10688 0.10919 0.11584 0.11991 0.12102 0.12256 0.12260 0.12271 0.12284 0.12291 0.12296 0.12305 0.12314 0.12339 0.13111 0.15109 0.15557 0.15914 0.16004 0.16033 0.16167 0.17006 0.17896 0.18501 0.19677 0.20423 0.21698 0.21899 0.21905 0.21910 0.21910 0.21912 0.21922 0.21934 0.22064 0.22213 0.22435 0.23726 0.24549 0.29120 0.29214 0.29278 0.29314 0.29329 0.29352 0.29362 0.29390 0.29492 0.29803 0.30072 0.30402 0.31102 0.32415 0.33836 0.33968 0.33979 0.33981 0.33986 0.33998 0.34010 0.34016 0.34018 0.34022 0.34024 0.34033 0.34037 0.34045 0.34051 0.34057 0.34068 0.34069 0.34082 0.34087 0.34112 0.34132 0.34195 0.34235 0.34251 0.34275 0.34283 0.34301 0.34357 0.34831 0.35466 0.37581 0.43718 0.93737 RFO step: Lambda=-4.61796987D-08. 1 2 3 0.00107107 0.00000113 0.00000000 0.00000039 0.00000001 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 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 A97 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 3.55935 3.05948 3.06877 3.64656 2.78829 2.92025 2.92027 2.09797 2.09797 2.92060 2.09768 2.09777 2.92025 2.09801 2.09804 2.91991 2.09766 2.09763 2.92040 2.09809 2.09807 2.92211 2.09662 2.09644 2.92053 2.09811 2.09808 2.93116 2.09583 2.09596 2.92043 2.09822 2.09818 2.88650 2.09078 2.09194 2.92143 2.09821 2.09820 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1.91434 1.86233 1.97796 1.90709 1.90714 1.90696 1.90689 1.85368 1.93110 1.91248 1.90905 1.91481 1.92144 1.87407 1.97890 1.90814 1.90806 1.90562 1.90554 1.85337 1.92036 1.79093 1.79226 2.00494 1.99135 1.94039 1.97163 1.90482 1.90470 1.91240 1.91247 1.85410 1.93636 1.93643 1.94766 1.87751 1.88156 1.88153 1.81850 1.93787 1.94305 1.91275 1.92087 1.92793 1.53157 -0.78121 -2.77211 -2.90573 1.23580 -0.77928 -0.91529 -3.05694 1.21116 1.43404 -0.70761 -2.72269 2.87249 0.81488 -1.34093 3.14045 -1.01147 1.00961 -1.01236 1.11890 3.13998 1.01052 -3.14140 -1.12032 -3.14063 1.01128 -1.00955 1.01182 -1.11945 -3.14029 -1.01030 -3.14157 1.12078 -3.13975 -1.01036 1.01328 1.01252 -3.14127 -1.11762 -1.00932 1.12007 -3.13946 3.14107 -1.01135 1.01053 -1.01062 1.12014 -3.14117 1.00978 3.14054 -1.12076 3.13951 1.01125 -1.01440 1.01137 -1.11689 3.14065 -1.01483 3.14009 1.11445 -3.14148 -1.01022 1.01046 1.01080 -3.14113 -1.12044 -1.01074 1.12052 3.14121 3.14155 -1.01606 1.01755 -1.01319 1.11238 -3.13719 1.01156 3.13714 -1.11243 3.14118 -1.01106 1.01029 1.00974 3.14069 -1.12115 -1.01059 1.12036 -3.14148 3.13796 -1.03166 1.01838 1.01672 3.13028 -1.10286 -1.02423 1.08934 3.13938 3.14076 -1.01180 1.01028 1.00974 3.14037 -1.12074 -1.01140 1.11923 3.14131 3.11492 -1.15828 1.11162 1.00274 3.01272 -1.00056 -1.05601 0.95397 -3.05931 3.14111 1.00913 -1.01010 1.00908 -1.12290 3.14105 -1.01020 3.14101 1.12177 1.04199 -1.04401 3.14058 -3.11347 1.08371 -1.01488 -1.08562 3.11156 1.01297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.005161 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.567052e-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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 2 3 4 16 19 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 42 43 18 44 45 46 47 48 49 50 51 1.8835 1.619 1.6239 1.9297 1.4755 1.5453 1.5453 1.1102 1.1102 1.5455 1.11 1.1101 1.5453 1.1102 1.1102 1.5452 1.11 1.11 1.5454 1.1103 1.1103 1.5463 1.1095 1.1094 1.5455 1.1103 1.1103 1.5511 1.1091 1.1091 1.5454 1.1103 1.1103 1.5275 1.1064 1.107 1.546 1.1103 1.1103 1.1012 1.1018 1.5441 1.1093 1.1093 1.1065 1.1065 1.1056 1.1032 1.1064 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 2 2 2 3 3 4 1 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 1 1 1 14 14 42 15 15 15 18 18 44 17 17 17 46 46 47 2 2 2 49 49 50 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 16 4 16 16 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 18 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 110.8804 108.1816 94.1412 119.2548 110.1561 111.3403 112.5874 113.1985 109.3117 109.3049 109.2754 109.2677 106.2462 113.3697 109.2338 109.2234 109.2689 109.2636 106.2335 113.4274 109.2514 109.2501 109.2306 109.2265 106.2012 112.9818 109.2574 109.2687 109.3856 109.4036 106.3255 113.2718 109.2862 109.2861 109.269 109.2655 106.2196 113.0662 109.2901 109.348 109.2723 109.2757 106.3682 113.4219 109.2544 109.2491 109.2353 109.2346 106.1915 111.8089 109.3502 109.3832 109.7799 109.6783 106.7057 113.3277 109.2677 109.2708 109.2593 109.2598 106.2086 110.6482 109.5748 109.3824 109.7073 110.0923 107.3732 113.383 109.3301 109.3228 109.1828 109.1797 106.1907 110.0221 102.6107 102.6828 114.8776 114.0968 111.1845 112.965 109.1385 109.1328 109.5724 109.5752 106.2326 110.9446 110.9505 111.5926 107.5735 107.8048 107.8039 104.2009 111.0385 111.3295 109.5829 110.0594 110.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 16 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 15 15 15 44 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 16 16 16 16 16 16 16 16 16 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 14 42 43 14 42 43 14 42 43 49 50 51 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 1 42 43 1 42 43 1 42 43 18 44 45 18 44 45 18 44 45 46 47 48 46 47 48 46 47 87.9024 -44.6152 -158.6827 -166.423 70.8704 -44.5917 -52.3914 -175.098 69.4399 82.2209 -40.4857 -155.9479 164.4402 46.5511 -76.9635 179.9411 -57.9514 57.8481 -58.0033 64.1042 179.9036 57.9003 -179.9922 -64.1928 -179.9585 57.9311 -57.8542 57.9657 -64.1448 -179.9301 -57.8969 -180.0073 64.2074 -179.9066 -57.8961 58.0518 58.0055 -179.984 -64.0361 -57.8358 64.1746 -179.8775 179.9843 -57.9368 57.91 -57.8937 64.1851 -179.968 57.867 179.9458 -64.2073 179.8833 57.9372 -58.1246 57.9448 -64.0012 179.937 -58.1509 179.9031 63.8413 -179.994 -57.879 57.8958 57.9175 -179.9674 -64.1926 -57.9083 64.2067 179.9816 179.9657 -58.242 58.2791 -58.0782 63.7141 -179.7649 57.9331 179.7254 -63.7536 179.9752 -57.9337 57.8812 57.8496 179.9407 -64.2444 -57.9066 64.1845 -180.0006 179.7637 -59.1408 58.3141 58.2189 179.3145 -63.2306 -58.7198 62.3758 179.8306 179.9454 -57.9786 57.8787 57.8496 179.9256 -64.2171 -57.9544 64.1216 179.9789 178.4488 -66.3932 63.6794 57.4317 172.5898 -57.3377 -60.5216 54.6364 -175.2911 179.9687 57.816 -57.8793 57.8107 -64.342 179.9628 -57.885 179.9623 64.2671 59.6882 -59.8315 179.9269 -178.4028 62.0776 -58.1641 -62.2155 178.2649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22369999999984 AuxInfo=1/0/N:18,19,17,15,13,11,9,7,5,6,8,10,12,14,16,3,4,2,1/E:(16,17)/CRV:16.1,17.1/rA:51SOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5136199 0.0406037 0.0404522 -9.93902 -9.91271 -9.90203 -9.89205 -9.88648 -9.88246 -9.88133 -9.88001 -9.87853 -9.87791 -9.87685 -9.87671 -9.87667 -9.87053 -7.94084 -5.96010 -5.95907 -5.95558 -1.11244 -0.98444 -0.97352 -0.77459 -0.73976 -0.73126 -0.71773 -0.69965 -0.68173 -0.65977 -0.63199 -0.60134 -0.57048 -0.54770 -0.53664 -0.52493 -0.51626 -0.51021 -0.50828 -0.50671 -0.46282 -0.45909 -0.43799 -0.43251 -0.42440 -0.41441 -0.41236 -0.39909 -0.39213 -0.38700 -0.38322 -0.37597 -0.36779 -0.36184 -0.35563 -0.34950 -0.34519 -0.33536 -0.32399 -0.32327 -0.31530 -0.30590 -0.29986 -0.29350 -0.28833 -0.28697 -0.28513 -0.28279 -0.27977 -0.27853 -0.27550 -0.27442 -0.27240 -0.27120 -0.26752 -0.26524 -0.24646 -0.24633 -0.02218 0.02300 0.03852 0.07421 0.08145 0.08672 0.08761 0.09132 0.09333 0.09468 0.10282 0.11168 0.11385 0.12184 0.12649 0.12959 0.13595 0.14653 0.14749 0.14914 0.15195 0.15762 0.15875 0.16186 0.16681 0.17109 0.17287 0.17406 0.17926 0.18157 0.18632 0.19149 0.19345 0.19538 0.19839 0.20185 0.20495 0.20797 0.21023 0.21176 0.21895 0.22054 0.22773 0.23265 0.23505 0.23627 0.24012 0.24256 0.25181 0.25505 0.26165 0.27430 0.27894 0.28212 0.28659 0.29130 0.29911 0.30397 0.30506 0.30777 0.30970 0.31019 0.32143 0.32804 0.32832 0.34161 0.34378 0.35685 0.36399 0.36962 0.38815 0.39019 0.39378 0.39498 0.42249 0.43014 0.43342 0.44269 0.45144 0.46634 0.47383 0.47458 0.49375 0.50495 0.51271 0.51746 0.52719 0.53054 0.53915 0.54157 0.54798 0.55655 0.55807 0.57120 0.59100 0.59790 0.61618 0.63805 0.65216 0.67325 0.73523 0.75640 0.77294 0.78356 0.81020 0.81350 0.83067 0.84597 0.86650 0.87772 0.88415 0.89986 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-0.15567 -0.01033 0.03001 0.09841 0.01920 0.01490 -0.02236 -0.01934 -0.09086 -0.00863 -0.04439 -0.01399 -0.07797 0.01090 -0.12455 0.01523 0.10250 -0.03495 -0.04532 -0.11762 -0.01595 -0.03110 -0.01778 0.04015 -0.01199 -0.04188 0.02661 -0.01369 0.09875 -0.34524 -0.14581 0.23426 -0.15310 -0.09924 0.02299 -0.51263 0.01613 0.20351 0.04000 -0.02243 -0.23624 0.22540 0.70912 -0.20311 -0.43006 -0.93193 -0.90785 0.17804 -0.09483 -0.17420 0.11867 0.28065 -0.02160 0.32432 0.60868 0.57857 -0.19620 -0.24140 0.01550 0.06741 0.09850 0.06768 0.49305 -0.52695 1.97263 -0.20102 -0.04570 0.15570 -0.00051 -0.04740 0.05512 0.36757 0.01918 -0.07551 0.16661 0.03936 -0.01452 -0.00762 -0.01543 -0.03434 -0.00279 -0.01037 0.01321 -0.10484 -0.03496 -0.04270 -0.00835 0.05496 -0.08804 0.18673 -0.09789 -0.28846 -0.07260 -0.03643 -0.00718 -0.04431 -0.09279 0.01968 0.00487 -0.20271 0.00754 0.00436 0.00204 0.00011 0.00202 -0.00388 0.00487 0.00405 -0.00161 0.00037 0.00094 -0.00031 0.00070 0.03031 -0.02343 -0.00440 0.00510 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 -1.2598 2.9514 0.5572 3.2570 -128.9674 -134.1510 -132.4834 20.2428 5.1825 0.6289 2.8999 -2.2837 -0.6162 20.2428 5.1825 0.6289 166.4092 9.2816 5.4689 -48.2540 164.3917 47.8528 -69.9959 9.6785 -2.2708 0.3906 -30162.6782 -510.6651 -354.4854 1026.1448 429.8351 48.4632 8.3039 31.0180 -4.2051 -5821.1659 -5778.5692 -137.8721 25.7750 -12.2189 65.2570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22369999999984 AuxInfo=1/0/N:18,19,17,15,13,11,9,7,5,6,8,10,12,14,16,3,4,2,1/E:(16,17)/CRV:16.1,17.1/rA:51SOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1200730 0.0394855 0.0392825 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= 222 223 224 225 228 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 16653 NPrTT= 80694 LenC2= 10790 LenP2D= 32622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.08D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 219 220 221 222 223 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1212.29321104783 -1212.42534618499 -0.132135137161 -1212.93089813369 -0.505551948705 -1211.91969157295 1.011206560745 -1213.01583217967 -1.096140606721 -1213.11843583768 -0.102603658015 -1213.12117079303 -0.002734955349 -1213.12134366980 -0.000172876767 -1213.12145539883 -0.000111729035 -1213.12146543050 -0.000010031663 -1213.12132033239 0.000145098105 -1213.12132131504 -0.000000982647 -1213.12132124405 0.000000070991 -1213.12132135865 -0.000000114600 -1213.12132137510 -0.000000016452 -1213.12132137561 -0.000000000511 -1213.12132137565 -0.000000000037 -1213.12132137566 -0.000000000009 -1213.12132138 18 1.210074191787e+03 -5.800368524824e+03 1.898669387900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227728 IEndB= 227728 NGot= 402653184 MDV= 402511003 LenX= 402511003 LenY= 402441918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95644049e-01 1.16117323e+00 2.19211645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 8 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 1 1 1 1 1 -0.049627590 0.081048155 0.010979631 0.025816041 0.079036729 0.016272494 0.004401854 -0.116830484 0.132583664 0.025192790 -0.063581179 -0.163106435 0.007204723 -0.001298387 0.000690269 0.003992787 -0.006394305 -0.000354863 0.000678752 0.007240161 -0.000409223 -0.002280529 0.006558100 -0.000632216 -0.002691472 -0.004911626 0.001037186 -0.002012589 -0.003095713 0.000821403 0.003745486 0.004863022 -0.001435078 0.005893124 0.005885080 0.000004649 0.003468854 -0.009503135 0.001505912 -0.000261800 -0.016307804 -0.001400580 0.000398481 0.011595248 -0.001656450 -0.044749661 0.040771534 0.005080637 -0.000720164 -0.005869945 0.000960725 -0.006666026 0.001911103 -0.000328355 0.026122292 -0.008878787 0.000091001 -0.000849933 0.006399134 0.005494554 -0.001059228 0.005030568 -0.006674412 -0.000350873 -0.005552878 0.006642964 -0.000195327 -0.006711193 -0.005731931 0.000261369 -0.004938129 0.006662422 -0.000112125 -0.006212226 -0.005300259 -0.000177373 0.005948279 -0.006509577 0.000584222 0.006359108 0.006063540 0.000969671 0.006372481 0.005191393 -0.000070497 0.004627936 -0.006840927 0.000496563 -0.005748305 -0.005958770 0.000442983 -0.006039181 0.006021234 -0.000568474 -0.006603533 -0.005080405 -0.000269403 -0.004394489 0.006851989 -0.001017710 0.006029032 -0.005975160 -0.001139326 0.005812700 0.006309509 -0.000685145 0.006292744 0.005095426 -0.000141095 0.004436315 -0.006741921 0.000029164 -0.004534904 0.005545804 -0.000336061 -0.004358241 -0.006527155 0.000354137 -0.006056048 -0.005055151 -0.000440446 -0.004337164 0.006703931 0.003228380 0.003066712 -0.004109811 0.003223341 0.002887058 0.004196266 0.001856583 0.004754674 -0.006219221 0.000860051 0.006471588 0.004783529 -0.001205141 -0.004163965 0.005943403 -0.000504254 -0.005598908 -0.004677718 -0.008175675 0.001789645 -0.000684553 -0.001926788 0.005924890 0.000919535 0.004926440 -0.003541374 -0.006723511 0.004086618 -0.005650096 0.005680614 0.163106435 0.023760323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.20332292561 -1213.20333444629 -0.000011520675 -1213.20332832861 0.000006117680 -1213.20333478368 -0.000006455071 -1213.20333498128 -0.000000197605 -1213.20333501963 -0.000000038345 -1213.20333502754 -0.000000007909 -1213.20333502790 -0.000000000365 -1213.20333502795 -0.000000000043 -1213.20333503 9 1.207809992827e+03 -5.707438777498e+03 1.854123241360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227728 IEndB= 227728 NGot= 402653184 MDV= 402511003 LenX= 402511003 LenY= 402441918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -88.301776 -18.801038 -18.778609 -18.777703 -9.966210 -9.947579 -9.924668 -9.913307 -9.900968 -9.895170 -9.890889 -9.888424 -9.886463 -9.885803 -9.885320 -9.884394 -9.883788 -9.883267 -9.877541 -7.893084 -5.912896 -5.911723 -5.909849 -0.990711 -0.915202 -0.890226 -0.763140 -0.734216 -0.723847 -0.708733 -0.689211 -0.667021 -0.644372 -0.622314 -0.599266 -0.575904 -0.556594 -0.541414 -0.524733 -0.515311 -0.508722 -0.506078 -0.470158 -0.460315 -0.440555 -0.432916 -0.423740 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0.389922 0.410557 0.418669 0.431095 0.431251 0.434330 0.461722 0.465700 0.474865 0.482128 0.496986 0.501146 0.509544 0.512617 0.516374 0.520394 0.524530 0.543490 0.549792 0.555322 0.573625 0.582605 0.608156 0.628728 0.633637 0.650747 0.675728 0.733301 0.737436 0.745103 0.760363 0.790054 0.815078 0.830864 0.841718 0.857597 0.864749 0.884923 0.892347 0.919616 0.928829 0.941532 0.949900 0.958277 0.961194 0.971544 0.977322 0.985249 0.989645 0.997977 1.001023 1.011157 1.024073 1.025814 1.042653 1.068376 1.075459 1.083619 1.084252 1.093105 1.101049 1.109415 1.111315 1.135727 1.140276 1.146840 1.152859 1.163189 1.171718 1.177563 1.178892 1.181379 1.188996 1.209291 1.239601 1.252423 1.311076 1.341049 1.371597 1.385099 1.425027 1.439453 1.503349 1.568861 1.632412 5.059341 5.070596 5.158521 7.269434 22.467772 22.488476 22.505252 22.540221 22.563921 22.584570 22.604632 22.623731 22.639971 22.653252 22.665596 22.676746 22.686268 22.691795 22.694266 41.394996 41.406978 41.465737 191.494043 121.098169 29.119068 29.119011 29.118782 15.954793 15.958972 15.957424 15.958166 15.958033 15.958067 15.958079 15.958093 15.958107 15.958933 15.958117 15.958157 15.958173 15.958201 15.957726 18.406618 17.469343 17.474599 17.476442 2.576979 2.694333 2.876556 1.461852 1.355555 1.370419 1.423382 1.499734 1.595181 1.615942 1.517032 1.658197 1.949452 1.794454 1.342033 1.328397 1.204347 1.230493 1.248809 1.711611 1.053255 2.018165 0.935224 0.991427 1.352561 1.105787 1.191195 1.322420 1.193192 1.424890 1.230695 1.081981 1.035955 1.292246 1.166203 1.038596 1.296497 1.957628 1.071011 1.394713 1.202870 1.074916 1.192242 1.072570 1.212914 1.463455 1.065228 1.199033 1.048415 1.168831 1.031828 1.007355 2.270382 2.200320 1.851006 2.305150 1.886361 2.392648 3.366976 2.935807 2.765855 2.901439 1.618253 0.935431 1.125528 1.088549 0.971660 1.075919 0.994175 1.084529 1.088727 1.090245 1.138544 1.173672 1.276533 1.226742 1.219388 0.880747 1.019654 1.014521 1.250404 1.502610 1.094540 1.242371 1.128063 1.125213 1.113685 1.109757 1.117084 0.921095 1.273871 1.151212 1.256090 1.284326 1.207533 1.147709 1.175498 1.139216 1.269742 1.462361 1.520448 1.309146 1.428189 1.591953 1.310628 1.350702 1.692391 1.395638 1.368286 1.466776 1.418909 1.257640 2.021477 1.259437 1.186768 1.284775 1.535675 1.146855 1.455929 1.511811 1.223162 1.818475 1.414330 1.550317 1.700745 1.483769 1.707588 1.773057 1.601923 1.561429 1.622353 1.530540 2.410405 2.545182 2.350656 1.537681 2.312302 2.266366 2.329415 1.516186 2.322474 1.969683 2.717279 2.722463 2.712768 2.544135 1.683533 2.434866 2.364976 1.138201 1.140525 2.200009 2.053306 2.385214 2.462473 2.171800 2.042032 2.435520 2.608050 2.593818 2.517002 2.664067 2.633621 2.160650 2.955993 2.979183 2.911897 3.001527 2.869831 2.915341 3.141993 3.110243 3.034676 3.119618 2.532944 2.779537 3.113233 3.043305 2.780514 2.860695 3.022159 3.075311 2.907147 3.077625 3.051560 2.535927 2.588130 2.567374 2.613148 2.580693 2.568409 2.688665 2.680240 2.611256 2.568311 2.659675 2.603189 2.650724 2.554704 2.558143 2.574206 2.555360 2.556012 2.581481 2.611974 2.931063 2.672370 2.820848 3.473672 3.139735 3.715674 4.614837 2.988036 2.844358 2.870971 4.857945 13.864256 13.866960 13.804036 29.692630 57.415526 57.391164 57.416308 57.415830 57.414883 57.412591 57.408521 57.402521 57.394575 57.387605 57.382627 57.377810 57.374622 57.374554 57.371225 105.856811 105.856460 105.850072 495.252027 1.207809992827D+03 PT12898.100S 2017-08-30T15:23:05.000+02:00 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74095 1.22752 0.97506 1.00644 1.17753 0.32580 1.79948 1.79848 1.80058 0.20879 0.20849 0.20708 0.74030 0.72885 0.75987 0.48783 0.39391 0.20937 1.13231 0.85939 0.93395 0.93357 0.99659 1.12814 1.33823 0.20711 0.40953 0.49987 1.13255 0.85903 0.95875 1.01908 1.21715 1.13463 1.05108 0.47426 0.37080 0.33737 1.13255 0.85903 0.95904 1.01729 1.21529 1.21820 0.96926 0.47075 0.42774 0.28034 1.17427 0.81419 0.72513 0.60342 0.86580 0.88550 0.92181 0.04676 0.14382 0.21238 1.17426 0.81419 0.72455 0.60540 0.86469 0.88630 0.92253 0.04667 0.14704 0.21196 1.17426 0.81419 0.72525 0.60342 0.86677 0.88508 0.92208 0.04987 0.13933 0.22098 1.17426 0.81419 0.72467 0.60548 0.86413 0.88612 0.92313 0.04576 0.14741 0.20644 1.17427 0.81419 0.72499 0.60308 0.86803 0.88478 0.92002 0.04818 0.14548 0.21406 1.17426 0.81420 0.72504 0.60784 0.86081 0.88645 0.92814 0.04406 0.13621 0.21256 1.17427 0.81418 0.72491 0.60311 0.86841 0.88532 0.91930 0.04775 0.14600 0.21390 1.17426 0.81420 0.72550 0.60848 0.85525 0.88887 0.92924 0.03814 0.13850 0.19693 1.17427 0.81419 0.72548 0.60166 0.86910 0.88467 0.91991 0.04688 0.14154 0.21243 1.17422 0.81423 0.72056 0.61768 0.83897 0.89721 0.95158 0.01769 0.13071 0.18071 1.17427 0.81421 0.72649 0.59586 0.86878 0.88368 0.91968 0.03962 0.13771 0.20185 1.17414 0.81406 0.72419 0.73098 0.84672 0.90688 0.98446 0.05275 0.13015 0.28855 1.17426 0.81425 0.72610 0.58836 0.86504 0.88778 0.92207 0.04843 0.13908 0.20598 1.17422 0.81433 0.72674 0.66871 0.89467 0.90558 0.92219 0.17003 0.19451 0.23280 1.17426 0.81442 0.74844 0.65577 0.69452 0.98475 0.99350 0.04123 0.20447 0.18576 0.51931 0.28243 0.51936 0.28065 0.51922 0.28244 0.51920 0.28293 0.51932 0.27843 0.51931 0.27805 0.51911 0.28316 0.51914 0.28499 0.51961 0.28011 0.51956 0.28146 0.51837 0.27674 0.51834 0.27957 0.51948 0.28432 0.51958 0.27915 0.51842 0.27838 0.51828 0.28260 0.51940 0.28067 0.51925 0.28462 0.51414 0.24744 0.51490 0.25201 0.51904 0.28754 0.51915 0.28449 0.50640 0.21401 0.50610 0.21818 0.51964 0.27975 0.51969 0.27869 0.51574 0.27251 0.51574 0.27268 0.51642 0.26639 0.51225 0.23695 0.51499 0.23898 0.51499 0.23933 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 S O O O 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 H H H H H 1.203678 -0.438692 -0.554718 -0.549489 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0.84172 0.85760 0.86475 0.88492 0.89235 0.91962 0.92883 0.94153 0.94990 0.95828 0.96119 0.97154 0.97732 0.98525 0.98964 0.99798 1.00102 1.01116 1.02407 1.02581 1.04265 1.06838 1.07546 1.08362 1.08425 1.09311 1.10105 1.10941 1.11131 1.13573 1.14028 1.14684 1.15286 1.16319 1.17172 1.17756 1.17889 1.18138 1.18900 1.20929 1.23960 1.25242 1.31108 1.34105 1.37160 1.38510 1.42503 1.43945 1.50335 1.56886 1.63241 5.05934 5.07060 5.15852 7.26943 22.46777 22.48848 22.50525 22.54022 22.56392 22.58457 22.60463 22.62373 22.63997 22.65325 22.66560 22.67675 22.68627 22.69180 22.69427 41.39500 41.40698 41.46574 191.49404 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74111 1.22727 0.97869 1.00468 1.16826 0.54880 1.79764 1.79581 1.79579 0.21020 0.20955 0.20816 0.69310 0.67859 0.69548 0.54484 0.41821 0.25646 1.13270 0.85908 0.96694 0.94610 0.96992 1.03828 1.29776 0.25601 0.42249 0.51265 1.13289 0.85887 0.98265 1.01844 1.20189 1.05855 0.99329 0.49886 0.39948 0.37470 1.13288 0.85889 0.98142 1.01872 1.18230 1.19907 0.87289 0.49491 0.47568 0.31447 1.17431 0.81421 0.72337 0.61986 0.85885 0.87779 0.91463 0.05021 0.14306 0.21100 1.17431 0.81421 0.72338 0.62052 0.85786 0.87792 0.91590 0.04907 0.14146 0.21089 1.17431 0.81421 0.72341 0.61948 0.85893 0.87761 0.91466 0.04937 0.14275 0.21054 1.17431 0.81421 0.72338 0.62129 0.85755 0.87841 0.91611 0.05007 0.14207 0.20947 1.17431 0.81421 0.72347 0.61909 0.85923 0.87761 0.91416 0.04996 0.14336 0.21030 1.17431 0.81421 0.72374 0.62353 0.85293 0.87898 0.92063 0.04639 0.13638 0.21147 1.17431 0.81421 0.72356 0.61869 0.85909 0.87747 0.91430 0.04873 0.14350 0.20773 1.17431 0.81422 0.72412 0.62831 0.84498 0.88094 0.92332 0.04506 0.13543 0.20718 1.17431 0.81422 0.72384 0.61791 0.85953 0.87750 0.91394 0.04710 0.14328 0.20178 1.17426 0.81424 0.72245 0.62920 0.83126 0.89095 0.94871 0.01467 0.12013 0.17977 1.17432 0.81423 0.72487 0.61183 0.85855 0.87677 0.91377 0.03953 0.13963 0.19962 1.17443 0.81398 0.73355 0.77605 0.77690 0.85781 0.97804 0.07451 0.13473 0.29291 1.17431 0.81428 0.72447 0.60709 0.85293 0.87933 0.91629 0.04885 0.14110 0.19834 1.17426 0.81436 0.72499 0.68412 0.88481 0.89789 0.91577 0.17063 0.19626 0.23330 1.17436 0.81443 0.75002 0.66934 0.69939 0.96834 0.96525 0.04863 0.20195 0.19764 0.51389 0.29159 0.51391 0.29183 0.51379 0.28985 0.51379 0.29039 0.51387 0.29172 0.51387 0.29193 0.51377 0.29032 0.51376 0.28975 0.51389 0.29279 0.51390 0.29288 0.51342 0.28516 0.51339 0.28344 0.51380 0.29403 0.51380 0.29394 0.51332 0.28224 0.51307 0.28269 0.51368 0.29687 0.51369 0.29686 0.50844 0.24942 0.51020 0.25913 0.51356 0.29868 0.51356 0.29865 0.50491 0.20846 0.50404 0.20464 0.51421 0.29105 0.51420 0.29104 0.51096 0.27933 0.51096 0.27933 0.51143 0.27345 0.50805 0.24873 0.50699 0.24246 0.51202 0.25127 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 S O O O 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 H H H H H 1.027352 -0.401928 -0.519622 -0.531232 -0.387274 -0.385526 -0.385262 -0.386872 -0.385701 -0.382571 -0.381584 -0.377862 -0.373403 -0.325645 -0.353123 -0.612915 -0.356990 -0.696398 -0.489342 0.194520 0.194262 0.196358 0.195822 0.194402 0.194198 0.195906 0.196486 0.193320 0.193217 0.201418 0.203168 0.192174 0.192256 0.204446 0.204238 0.189449 0.189443 0.242141 0.230664 0.187762 0.187786 0.286632 0.291317 0.194742 0.194757 0.209712 0.209706 0.215121 0.243217 0.250546 0.236710 0.00000 -9.68871407e-01 1.28186645e+00 -8.99751143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4626 3.2582 -0.2287 4.0905 -144.0121 -135.2972 -133.2781 23.4232 -1.0261 -0.0444 -6.4829 2.2319 4.2510 23.4232 -1.0261 -0.0444 -4.3985 22.8349 -8.5409 -58.7486 190.1226 -4.1010 -75.9241 13.3674 -6.9690 -2.6010 -32236.8638 -587.4634 -374.9122 1364.7041 -29.2899 147.4204 4.6630 -66.0663 -1.0048 -6061.6963 -6010.9407 -155.5264 -40.9668 -50.1920 93.2578 0 -1213.203335 5.723E-9 1.425E-5 -4.8199068,1.6593806,3.1605262,17.4145581,-0.7628947,-0.0330299 C01 [X(C15H32O3S1)] -0.9688714 1.2818665 -0.0899751 @ -0.000028866 0.000080190 -0.000018419 -0.000024833 0.000004785 -0.000033867 -0.000009191 -0.000030914 0.000039799 0.000016315 0.000001325 0.000003233 0.000013785 0.000000608 0.000000603 0.000007689 0.000007869 0.000002689 -0.000003159 -0.000005501 0.000002751 -0.000015162 -0.000005245 -0.000001666 -0.000012378 -0.000001961 0.000002791 0.000005935 0.000000036 0.000005612 0.000008140 0.000001355 0.000005760 -0.000002797 0.000001894 -0.000001101 0.000005504 0.000005021 0.000004809 0.000016795 0.000005615 -0.000005464 -0.000002504 -0.000001938 0.000005199 0.000031590 -0.000083642 0.000002435 -0.000001188 0.000002447 -0.000002781 -0.000001250 0.000001269 0.000008692 0.000024618 -0.000014674 -0.000032940 -0.000001365 0.000012022 0.000006547 -0.000002457 0.000004961 -0.000017357 0.000000437 -0.000009246 0.000011245 -0.000002297 -0.000012190 -0.000005008 -0.000000129 -0.000002355 0.000009781 0.000000000 -0.000010975 -0.000003542 0.000000146 0.000005101 -0.000016966 0.000001173 0.000015952 0.000007504 0.000000218 0.000011277 0.000006374 0.000001657 0.000005189 -0.000018353 -0.000000213 -0.000011575 -0.000004026 0.000001115 -0.000006846 0.000009855 0.000000547 -0.000010154 -0.000006918 -0.000002649 -0.000005067 0.000010582 -0.000002322 0.000000588 -0.000013688 -0.000001207 0.000018723 0.000008746 0.000000580 0.000010522 0.000004284 -0.000001829 0.000004060 -0.000016745 -0.000004696 -0.000010982 0.000012473 -0.000000565 -0.000005620 -0.000000154 0.000002805 -0.000010071 -0.000006821 -0.000001429 -0.000001644 0.000011880 0.000004579 0.000012829 -0.000009923 -0.000003694 0.000023152 0.000006462 -0.000001711 0.000004567 -0.000012993 0.000003080 0.000010227 0.000007306 -0.000001089 -0.000001626 0.000013301 0.000000681 -0.000011935 -0.000008024 -0.000009472 0.000008046 -0.000001313 -0.000000992 0.000010913 0.000007523 -0.000017347 -0.000004143 0.000004712 0.000009403 -0.000012238 0.000015118 260.22369999999984 AuxInfo=1/0/N:18,19,17,15,13,11,9,7,5,6,8,10,12,14,16,3,4,2,1/E:(16,17)/CRV:16.1,17.1/rA:51SOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000151190 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H32O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22369999999984 0 1 AuxInfo=1/0/N:18,19,17,15,13,11,9,7,5,6,8,10,12,14,16,3,4,2,1/E:(16,17)/CRV:16.1,17.1/rA:51SOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4389.inp" -scrdir="/scratch/" chk=000151190-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 000151190 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 32 16 16 16 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000078 0.000015 0.039269 0.009094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.3022400781 262 596 262 81 81 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 51 51 51 1.00e+00 60 F C15H32O3S 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 0 260.22369999999984 AuxInfo=1/0/N:18,19,17,15,13,11,9,7,5,6,8,10,12,14,16,3,4,2,1/E:(16,17)/CRV:16.1,17.1/rA:51SOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1200736 0.0394855 0.0392825 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= 16653 NPrTT= 80694 LenC2= 10790 LenP2D= 32622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.08D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 219 220 222 222 223 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1212.35535460568 -1212.58149057695 -0.226135971271 -1212.53323973058 0.048250846366 -1211.12087016520 1.412369565387 -1211.12134348724 -0.000473322044 -1211.90777431156 -0.786430824320 -1212.42897847094 -0.521204159380 -1213.12506959156 -0.696091120617 -1212.92704195217 0.198027639391 -1212.89773006504 0.029311887123 -1213.19171744233 -0.293987377283 -1213.20147060062 -0.009753158291 -1213.20322884962 -0.001758249006 -1213.20332835847 -0.000099508843 -1213.20333675322 -0.000008394755 -1213.20333784273 -0.000001089506 -1213.20333793340 -0.000000090676 -1213.20333794698 -0.000000013573 -1213.20333794872 -0.000000001744 -1213.20333794889 -0.000000000169 -1213.20333794892 -0.000000000027 -1213.20333795 21 1.207809983680e+03 -5.707438833715e+03 1.854123272008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845595. IVT= 228172 IEndB= 228172 NGot= 939524096 MDV= 345774094 LenX= 345774094 LenY= 345705009 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602632419. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.66D+02 8.05D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.58D+02 4.41D+00. 153 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.79D-01 1.60D-01. 151 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.61D-04 1.85D-03. 62 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.04D-08 7.64D-06. 4 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.92D-13 9.57D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.45D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.390 -6.188 172.282 1.147 -0.807 163.373 344.490 -18.558 345.766 9.068 -2.909 358.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3206S Sat Sep 2 18:10:36 2017 -88.30178 -18.80104 -18.77861 -18.77770 -9.96621 -9.94758 -9.92467 -9.91331 -9.90097 -9.89517 -9.89089 -9.88842 -9.88646 -9.88580 -9.88532 -9.88439 -9.88379 -9.88327 -9.87754 -7.89308 -5.91290 -5.91172 -5.90985 -0.99071 -0.91520 -0.89023 -0.76314 -0.73422 -0.72385 -0.70873 -0.68921 -0.66702 -0.64437 -0.62231 -0.59927 -0.57590 -0.55659 -0.54141 -0.52473 -0.51531 -0.50872 -0.50608 -0.47016 -0.46031 -0.44055 -0.43292 -0.42374 -0.41368 -0.40489 -0.40098 -0.39520 -0.38750 -0.38580 -0.37914 -0.37545 -0.36766 -0.35938 -0.35739 -0.34648 -0.33865 -0.33780 -0.32631 -0.32416 -0.31912 -0.30986 -0.30338 -0.29618 -0.29084 -0.28545 -0.28519 -0.28099 -0.27735 -0.27515 -0.27220 -0.26976 -0.26378 -0.25769 -0.25466 -0.25039 -0.24852 -0.23608 -0.11738 -0.05989 -0.00957 0.01791 0.05611 0.07063 0.07939 0.08239 0.08486 0.08998 0.09271 0.10123 0.10663 0.11832 0.12113 0.12152 0.12451 0.13823 0.14206 0.14305 0.14574 0.14816 0.15136 0.15297 0.15980 0.16539 0.16784 0.16885 0.17434 0.17612 0.17945 0.18080 0.18431 0.18657 0.18747 0.19215 0.19317 0.19833 0.19951 0.19981 0.21026 0.21201 0.22204 0.22310 0.23475 0.23491 0.23827 0.24285 0.24569 0.24842 0.25161 0.26434 0.26910 0.27282 0.27981 0.28066 0.29245 0.30013 0.30058 0.30357 0.30709 0.30880 0.31024 0.31795 0.32442 0.33293 0.33734 0.35319 0.35534 0.36411 0.38300 0.38511 0.38725 0.38992 0.41056 0.41867 0.43109 0.43125 0.43433 0.46172 0.46570 0.47486 0.48213 0.49699 0.50115 0.50954 0.51262 0.51637 0.52039 0.52453 0.54349 0.54979 0.55532 0.57362 0.58261 0.60816 0.62873 0.63364 0.65075 0.67573 0.73330 0.73743 0.74510 0.76036 0.79005 0.81508 0.83086 0.84172 0.85760 0.86475 0.88492 0.89235 0.91962 0.92883 0.94153 0.94990 0.95828 0.96119 0.97154 0.97732 0.98525 0.98964 0.99798 1.00102 1.01116 1.02407 1.02581 1.04265 1.06838 1.07546 1.08362 1.08425 1.09311 1.10105 1.10941 1.11131 1.13573 1.14028 1.14684 1.15286 1.16319 1.17172 1.17756 1.17889 1.18138 1.18900 1.20929 1.23960 1.25242 1.31108 1.34105 1.37160 1.38510 1.42503 1.43945 1.50335 1.56886 1.63241 5.05935 5.07059 5.15852 7.26943 22.46777 22.48848 22.50525 22.54022 22.56392 22.58457 22.60463 22.62373 22.63997 22.65325 22.66560 22.67675 22.68627 22.69180 22.69427 41.39500 41.40698 41.46574 191.49404 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 S O O O 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 H H H H H 1.027349 -0.401929 -0.519626 -0.531231 -0.387275 -0.385526 -0.385262 -0.386874 -0.385701 -0.382570 -0.381585 -0.377862 -0.373405 -0.325644 -0.353122 -0.612908 -0.356996 -0.696397 -0.489331 0.194521 0.194262 0.196358 0.195823 0.194401 0.194200 0.195905 0.196488 0.193322 0.193216 0.201419 0.203167 0.192175 0.192255 0.204445 0.204239 0.189450 0.189443 0.242138 0.230665 0.187762 0.187785 0.286629 0.291316 0.194743 0.194758 0.209713 0.209706 0.215122 0.243215 0.250544 0.236709 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 S O O O C C C C C C C C C C C C C C C 1.027349 -0.401929 -0.519626 -0.531231 0.001508 0.006655 0.003338 0.005519 0.000837 0.022016 0.002846 0.030822 0.005489 0.147159 0.022426 -0.034963 0.032505 -0.061857 0.241137 0.00000 -9.75876123e-01 -1.27552809e+00 1.03364751e-01 2.91389859e+02 -6.18837255e+00 1.72281962e+02 1.14734088e+00 -8.06812504e-01 1.63373171e+02 -1.4008 -0.0027 -0.0008 0.0013 6.1960 10.3414 16.0733 17.0617 29.0728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0000 16.9022 28.6958 42.7303 45.3771 48.7992 54.0687 67.7539 77.2883 83.7519 93.1642 105.7570 110.0401 120.1308 125.8858 129.3470 138.7047 145.3822 159.3667 162.7406 176.0354 205.6756 216.5727 226.3710 231.7633 261.9212 282.7733 328.4842 332.9889 351.6434 411.2380 426.8393 448.4113 491.1057 495.4288 527.8955 608.6024 722.4750 723.9064 727.0751 734.4839 748.1399 764.9712 789.4007 825.2908 841.7146 867.7396 887.2824 910.0824 931.1410 940.1625 967.5973 975.0919 982.0714 1001.5490 1004.3788 1019.0749 1033.9708 1035.1869 1053.4724 1061.3513 1073.8436 1079.0719 1081.0393 1081.8395 1088.2081 1091.2498 1108.7379 1118.4870 1123.6749 1180.8362 1195.2358 1200.2174 1215.7381 1222.2395 1237.9710 1240.4795 1259.5371 1260.5359 1277.8699 1279.8938 1282.4696 1286.3479 1291.0590 1294.8031 1299.4092 1302.7995 1304.3614 1305.8280 1324.2721 1340.4719 1348.8689 1353.8674 1354.5889 1357.8452 1358.3484 1389.4779 1411.3307 1414.9214 1443.6865 1460.9095 1460.9478 1463.5277 1463.7318 1465.7650 1467.5516 1470.8012 1474.7439 1476.6177 1476.7341 1479.0145 1483.2520 1487.0121 1489.7701 1491.0127 2950.3140 2950.5000 2952.0571 2952.7295 2954.1938 2956.7288 2960.3937 2963.2340 2966.1073 2969.4642 2971.4742 2972.3415 2972.4184 2983.3892 2986.1529 2990.0183 2995.1229 2998.1903 3001.5168 3008.2971 3016.0877 3025.0561 3033.6425 3041.0183 3046.1962 3052.5671 3064.8264 3068.9595 3070.8865 3077.0742 3098.6505 3143.9136 4.5456 4.4660 4.0428 3.6213 3.0828 2.2015 3.5121 1.9249 2.3496 3.9435 1.8480 5.6761 2.1594 1.8926 1.2776 2.5938 2.0053 2.0393 2.0192 2.0453 3.8958 4.5007 4.2028 1.1343 4.3563 3.6636 6.9942 4.7787 3.7546 5.5171 3.4897 3.7678 4.2391 3.1306 3.4107 7.5780 5.9639 1.0587 1.0646 1.0739 1.0913 1.1073 1.1398 1.1964 1.2589 12.8457 1.2869 1.9051 1.4145 9.3028 2.1886 1.4438 5.4760 4.9537 4.1837 1.2215 3.9306 3.2778 1.1163 3.2874 2.9504 2.5479 2.2559 2.2470 2.2500 2.0573 1.4798 1.3277 1.3120 2.8919 1.9371 1.6836 1.2380 1.4977 1.2666 1.3731 1.2754 1.2971 1.2807 1.2158 1.0207 1.2912 1.0331 1.1327 1.0887 1.0918 1.1144 1.3112 1.1073 1.3573 1.3973 1.4598 1.5741 1.6910 1.6328 1.6092 1.2174 1.1168 1.1043 1.0494 1.0729 1.0729 1.0698 1.0698 1.0653 1.0758 1.0801 1.0825 1.0423 1.0558 1.0856 1.0907 1.0946 1.0965 1.0999 1.0585 1.0585 1.0589 1.0590 1.0592 1.0594 1.0592 1.0589 1.0587 1.0586 1.0285 1.0370 1.0580 1.0960 1.0969 1.0981 1.0996 1.0595 1.1009 1.1024 1.1040 1.1049 1.1050 1.1048 1.1046 1.0560 1.1047 1.1007 1.0993 1.1049 1.1032 1.1104 0.0007 0.0008 0.0020 0.0039 0.0037 0.0031 0.0060 0.0052 0.0083 0.0163 0.0095 0.0374 0.0154 0.0161 0.0119 0.0256 0.0227 0.0254 0.0302 0.0319 0.0711 0.1122 0.1161 0.0342 0.1379 0.1481 0.3295 0.3038 0.2453 0.4019 0.3477 0.4045 0.5022 0.4449 0.4932 1.2442 1.3015 0.3256 0.3287 0.3345 0.3469 0.3652 0.3930 0.4393 0.5052 5.3621 0.5709 0.8837 0.6903 4.7522 1.1398 0.7965 3.0676 2.8149 2.4726 0.7260 2.4051 2.0647 0.7048 2.1495 1.9582 1.7311 1.5477 1.5471 1.5516 1.4354 1.0382 0.9616 0.9670 2.1514 1.5914 1.4171 1.0507 1.3042 1.1148 1.2399 1.1563 1.2124 1.1990 1.1697 0.9851 1.2512 1.0072 1.1124 1.0753 1.0862 1.1144 1.3144 1.1125 1.4024 1.4793 1.5649 1.6999 1.8282 1.7737 1.7494 1.3848 1.3106 1.3025 1.2886 1.3492 1.3493 1.3501 1.3504 1.3485 1.3651 1.3766 1.3871 1.3390 1.3565 1.3992 1.4138 1.4261 1.4338 1.4406 5.4284 5.4293 5.4371 5.4400 5.4462 5.4567 5.4692 5.4784 5.4878 5.4995 5.3503 5.3979 5.5078 5.7477 5.7629 5.7843 5.8119 5.6114 5.8436 5.8782 5.9172 5.9570 5.9918 6.0199 6.0390 5.7974 6.1135 6.1078 6.1077 6.1639 6.2407 6.4665 0.0925 0.3017 0.1013 0.6251 1.8060 0.1227 6.3796 0.4197 0.0760 1.0584 0.1453 1.8820 0.0408 0.0393 0.2606 0.8664 0.0264 0.0153 0.0238 0.0097 10.9841 11.4159 1.5195 0.0004 1.8234 0.3569 9.7314 13.2845 4.3791 6.1374 4.3202 17.3489 18.3576 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