Gaussian 09 GINC-KIMIK2068 CBGUSER 000182560 EM64L-G09RevD.01 17-Oct-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 288.2154999999998 0 1 AuxInfo=1/0/N:21,22,23,15,19,13,9,16,11,10,14,12,20,6,8,7,18,17,5,4,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:51OONNCC3C3C3CC3CC3CC3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s6s8;s3;s7;s9;s8;s3;s4s11;s1s12;s2s14s17;s13;s1s2;s19;s4;s4;s5;s9;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22238.inp" -scrdir="/scratch/" chk=000182560.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 000182560 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 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 19 19 19 20 20 21 21 21 22 22 22 23 23 23 17 20 18 20 5 11 15 16 22 23 6 7 24 9 10 8 12 10 14 13 25 26 27 16 28 29 17 30 19 31 32 18 33 34 35 36 37 38 18 21 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3924 1.4641 1.3905 1.4654 1.4872 1.4994 1.4929 1.5002 1.4936 1.4941 1.5436 1.5272 1.1228 1.4854 1.3535 1.4221 1.3981 1.4691 1.4044 1.5378 1.1091 1.1153 1.0748 1.5446 1.1119 1.1115 1.3848 1.0853 1.5345 1.1074 1.1072 1.3835 1.0841 1.1014 1.1013 1.1027 1.1114 1.1099 1.4231 1.5266 1.1088 1.1073 1.0978 1.0977 1.0959 1.0958 1.0959 1.1023 1.1016 1.0994 1.1017 1.0994 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 17 18 5 5 11 16 16 22 3 3 3 6 6 7 5 5 9 5 5 8 7 7 10 6 6 6 13 13 25 6 6 8 3 3 3 16 16 28 7 7 17 9 9 9 19 19 31 8 8 18 3 3 3 34 34 35 4 4 4 11 11 37 1 1 12 2 2 14 13 13 13 21 21 39 1 1 1 2 2 41 19 19 19 43 43 44 4 4 4 46 46 47 4 4 4 49 49 50 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 20 11 15 15 22 23 23 6 7 24 7 24 24 9 10 10 8 12 12 10 14 14 13 25 26 25 26 26 8 27 27 16 28 29 28 29 29 17 30 30 19 31 32 31 32 32 18 33 33 34 35 36 35 36 36 11 37 38 37 38 38 12 18 18 14 17 17 21 39 40 39 40 40 2 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 105.9479 106.0453 112.8876 111.2498 111.3505 111.1203 110.4449 110.078 110.8343 117.5372 108.5375 101.9571 108.2781 109.2729 120.9263 110.7347 128.3282 108.7371 128.6275 122.6282 108.7748 122.3827 128.8424 112.3438 110.5781 108.9747 109.9149 109.0109 105.79 109.7682 127.7794 122.4519 107.7229 110.0609 113.322 109.8222 110.1175 105.7816 114.6053 122.8657 122.5288 112.4039 108.9604 109.7834 109.7984 110.0031 105.6648 114.5197 122.6964 122.7839 114.7158 109.272 108.8609 108.6056 107.9172 107.2088 108.2714 109.0434 113.7428 109.4944 110.0274 106.1971 127.1365 109.9747 122.8888 127.1281 109.8971 122.9747 111.6934 109.7026 109.9001 109.8494 109.8311 105.6891 108.1341 107.9378 107.9185 107.856 107.8461 116.8712 111.1122 111.7125 111.6373 107.4015 107.3197 107.4237 109.0866 108.8858 114.9621 106.9823 108.2375 108.3976 108.9303 115.0159 108.9457 108.5258 106.8748 108.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 20 20 18 18 18 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 22 22 22 23 23 23 16 16 16 23 23 23 16 16 16 22 22 22 3 3 7 7 24 24 3 3 6 6 24 24 5 5 5 10 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 10 10 6 6 6 25 25 25 26 26 26 3 3 3 28 28 28 29 29 29 7 7 30 30 9 9 9 31 31 31 32 32 32 8 8 33 33 1 1 12 12 13 13 13 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 20 20 20 18 18 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 12 18 2 41 42 14 17 1 41 42 6 7 24 6 7 24 16 28 29 16 28 29 34 35 36 34 35 36 11 37 38 11 37 38 46 47 48 46 47 48 49 50 51 49 50 51 9 10 9 10 9 10 8 12 8 12 8 12 13 25 26 13 25 26 8 27 8 27 10 14 10 14 17 30 17 30 6 27 6 27 18 33 18 33 19 31 32 19 31 32 19 31 32 4 37 38 4 37 38 4 37 38 1 18 1 18 21 39 40 21 39 40 21 39 40 2 17 2 17 2 14 2 14 43 44 45 43 44 45 43 44 45 -179.9092 0.184 -0.2931 116.1404 -116.7048 179.8704 -0.1816 0.2926 -116.1939 116.7512 -69.1269 47.5148 172.0869 164.845 -78.5133 46.0588 146.8652 27.1495 -91.0624 -87.1607 153.1237 34.9117 61.3762 -60.8331 -177.6182 -65.4978 172.2929 55.5078 78.2206 -162.7181 -44.4104 -159.316 -40.2546 78.053 -59.1368 -175.5618 62.6228 178.1878 61.7628 -60.0526 61.9687 -60.0851 178.2121 -174.9593 62.9869 -58.7159 -53.5079 127.5905 -179.3978 1.7006 65.4349 -113.4667 -122.819 58.1478 -1.4586 179.5082 112.9769 -66.0563 -79.4042 157.3873 41.5098 99.2862 -23.9223 -139.7998 -1.3102 178.4335 179.891 -0.3653 0.8029 -179.0909 179.9061 0.0123 179.0842 -1.0948 0.1713 179.9923 0.3208 -179.4392 -179.7943 0.4457 -0.1716 179.8336 179.9575 -0.0373 -68.1931 169.8681 54.592 55.3865 -66.5523 178.1716 170.9137 48.9749 -66.3012 174.6122 55.8362 -60.5226 -65.5209 175.7031 59.3443 50.5778 -68.1981 175.443 179.9084 -0.1959 0.0868 179.9825 -179.6362 58.3169 -57.4752 -58.1747 179.7784 63.9863 57.7024 -64.3445 179.8634 -179.9095 0.1487 0.0852 -179.8565 -0.0016 179.9491 -179.9131 0.0376 -179.9538 60.1245 -60.1865 -57.9913 -177.913 61.776 57.8456 -62.0761 177.6129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 306 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= 18915 NPrTT= 94962 LenC2= 16283 LenP2D= 49992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.91D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00162 0.00218 0.00275 0.00278 0.00340 0.00397 0.00406 0.00459 0.00528 0.00583 0.00690 0.00840 0.01118 0.01350 0.01620 0.01683 0.01833 0.01961 0.02013 0.02035 0.02072 0.02160 0.02173 0.02196 0.02316 0.03332 0.03509 0.04263 0.04286 0.04671 0.04773 0.04801 0.04928 0.05339 0.05371 0.05430 0.05487 0.05562 0.05667 0.06715 0.06823 0.06879 0.06885 0.07184 0.07271 0.07294 0.08215 0.08314 0.08542 0.09109 0.09385 0.09607 0.09818 0.11499 0.11761 0.11803 0.12286 0.12517 0.12689 0.13064 0.14607 0.15434 0.15735 0.15849 0.15971 0.15990 0.16001 0.16003 0.16024 0.16032 0.16048 0.16061 0.16085 0.16136 0.16173 0.16379 0.17752 0.18789 0.19058 0.20271 0.21148 0.22055 0.22133 0.22338 0.22512 0.22940 0.23690 0.23916 0.24220 0.24437 0.24831 0.24904 0.25461 0.27257 0.28212 0.28525 0.28976 0.29061 0.29556 0.30377 0.31337 0.31929 0.32140 0.32354 0.32461 0.32502 0.32578 0.32638 0.32788 0.32791 0.32873 0.32882 0.32922 0.33041 0.33400 0.33408 0.33467 0.33498 0.33516 0.33544 0.33605 0.33686 0.33759 0.33795 0.33919 0.33952 0.34120 0.34148 0.34215 0.34333 0.34528 0.34729 0.35303 0.35465 0.35544 0.36472 0.36948 0.37834 0.40373 0.42253 0.42537 0.44324 0.45133 0.47329 0.49385 0.52055 RFO step: Lambda=-1.82016662D-08. 1 2 3 0.00169174 0.00000493 0.00000000 0.00000415 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.69012 2.80646 2.68823 2.80725 2.80515 2.80400 2.78743 2.79943 2.79177 2.79066 2.91655 2.91634 2.10140 2.84434 2.59160 2.70315 2.67048 2.78780 2.68370 2.94239 2.09331 2.09679 2.06721 2.92255 2.08759 2.10680 2.65073 2.06429 2.91907 2.09573 2.09504 2.64423 2.06555 2.11095 2.08794 2.08772 2.09092 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0.00012 0.00001 0.00000 0.00013 0.00012 -0.00015 -0.00016 -0.00028 -0.00029 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00011 -0.00017 -0.00017 -0.00018 -0.00013 -0.00013 -0.00014 -0.00017 -0.00016 -0.00017 0.00084 -0.00016 0.00085 -0.00016 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00085 0.00012 -0.00084 0.00012 0.00001 -0.00080 0.00086 0.00005 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 2.69028 2.80632 2.68843 2.80711 2.80508 2.80397 2.78742 2.79943 2.79178 2.79067 2.91655 2.91638 2.10141 2.84433 2.59160 2.70317 2.67048 2.78780 2.68371 2.94239 2.09331 2.09680 2.06721 2.92255 2.08760 2.10680 2.65071 2.06429 2.91907 2.09573 2.09503 2.64421 2.06555 2.11095 2.08795 2.08772 2.09093 2.11960 2.66882 2.91802 2.09429 2.09646 2.09320 2.07943 2.08922 2.09133 2.09133 2.08433 2.08763 2.11862 2.08780 2.11775 2.08828 1.82611 1.82743 2.00490 2.00651 1.98429 1.97599 1.95328 1.94883 1.96423 2.07286 1.85341 1.79112 1.88646 1.88897 2.11993 1.91697 2.24628 1.89467 2.26681 2.12136 1.89129 2.12776 2.26411 1.98715 1.91764 1.89319 1.90950 1.87664 1.87609 1.93015 2.18843 2.16460 1.94151 1.88081 1.95634 1.92049 1.89217 1.87126 2.02207 2.14792 2.11316 1.98718 1.89334 1.90129 1.90637 1.91677 1.85407 2.01653 2.14242 2.12423 1.98709 1.91411 1.92026 1.89128 1.87035 1.87716 1.96830 1.87435 1.95908 1.90133 1.89488 1.86214 2.21911 1.92420 2.13882 2.21978 1.92288 2.13954 1.96656 1.90991 1.90366 1.91620 1.91272 1.85118 1.87629 1.90280 1.90324 1.90214 1.90311 1.97381 1.94614 1.93829 1.93730 1.88142 1.88096 1.87689 1.92804 1.90976 1.97322 1.87821 1.88637 1.88539 1.91467 1.98065 1.91456 1.88400 1.88487 1.88244 -3.01512 0.17536 -0.28042 1.77915 -2.34137 3.01326 -0.17534 0.28067 -1.77933 2.34171 -1.15367 0.93818 3.06880 2.77719 -1.41414 0.71648 2.51941 0.41285 -1.64204 -1.40143 2.77520 0.72030 1.31778 -0.80437 -2.86577 -1.04382 3.11722 1.05581 1.14162 -3.04674 -1.00543 -2.92044 -0.82561 1.21569 -1.05608 -3.12079 1.06029 3.00365 0.93894 -1.16316 0.98993 -1.11884 3.05765 -3.05761 1.11681 -0.98988 -0.86366 2.28014 -3.11203 0.03177 1.17747 -1.96191 -2.20663 0.96337 -0.02797 -3.14116 1.96388 -1.14931 -1.05715 3.07748 1.03127 2.08177 -0.06678 -2.11299 -0.02423 3.11501 3.11978 -0.02417 0.01552 -3.11871 3.13154 -0.00269 3.13052 -0.00260 0.02053 -3.11260 0.00546 -3.13382 3.13892 -0.00035 -0.01586 3.12141 3.13482 -0.01110 -1.12322 3.03356 1.02246 1.02976 -1.09664 -3.10774 3.06220 0.93580 -1.07530 2.94406 0.86483 -1.15669 -1.25608 2.94788 0.92636 0.78533 -1.29390 2.96777 -3.10747 -0.02030 0.02584 3.11301 -3.13817 1.00796 -1.01002 -1.01899 3.12714 1.10916 1.00782 -1.12924 3.13597 3.10565 0.01644 -0.03167 -3.12088 -0.00002 3.09712 -3.09538 0.00176 3.13940 1.04071 -1.04635 -1.01027 -3.10897 1.08716 1.01638 -1.08231 3.11381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.016621 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.877823e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 19 19 19 20 20 21 21 21 22 22 22 23 23 23 17 20 18 20 5 11 15 16 22 23 6 7 24 9 10 8 12 10 14 13 25 26 27 16 28 29 17 30 19 31 32 18 33 34 35 36 37 38 18 21 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4236 1.4851 1.4226 1.4855 1.4844 1.4838 1.475 1.4814 1.4773 1.4768 1.5434 1.5433 1.112 1.5052 1.3714 1.4304 1.4132 1.4752 1.4202 1.557 1.1077 1.1096 1.0939 1.5465 1.1047 1.1149 1.4027 1.0924 1.5447 1.109 1.1086 1.3993 1.093 1.1171 1.1049 1.1048 1.1065 1.1216 1.4122 1.5442 1.1083 1.1094 1.1076 1.1005 1.1056 1.1067 1.1067 1.103 1.1047 1.1211 1.1048 1.1207 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 17 18 5 5 11 16 16 22 3 3 3 6 6 7 5 5 9 5 5 8 7 7 10 6 6 6 13 13 25 6 6 8 3 3 3 16 16 28 7 7 17 9 9 9 19 19 31 8 8 18 3 3 3 34 34 35 4 4 4 11 11 37 1 1 12 2 2 14 13 13 13 21 21 39 1 1 1 2 2 41 19 19 19 43 43 44 4 4 4 46 46 47 4 4 4 49 49 50 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 20 11 15 15 22 23 23 6 7 24 7 24 24 9 10 10 8 12 12 10 14 14 13 25 26 25 26 26 8 27 27 16 28 29 28 29 29 17 30 30 19 31 32 31 32 32 18 33 33 34 35 36 35 36 36 11 37 38 37 38 38 12 18 18 14 17 17 21 39 40 39 40 40 2 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 104.6707 104.7466 114.8709 114.9625 113.6891 113.2182 111.9146 111.6589 112.5385 118.7635 106.1896 102.624 108.0915 108.2347 121.4626 109.8339 128.7034 108.557 129.8793 121.5438 108.3631 121.9115 129.7237 113.8547 109.8722 108.4712 109.4075 107.5227 107.4932 110.5893 125.3877 124.0228 111.2398 107.7605 112.0898 110.037 108.4149 107.2155 115.8565 123.0675 121.0741 113.8582 108.4799 108.9353 109.2266 109.8233 106.2302 115.539 122.7522 121.7083 113.851 109.6701 110.022 108.3632 107.1636 107.5545 112.7775 107.3922 112.2464 108.9371 108.5686 106.6928 127.1362 110.2595 122.5457 127.1741 110.1855 122.5862 112.6752 109.4294 109.0724 109.7907 109.5904 106.0647 107.5241 109.0234 109.0451 108.9854 109.0363 113.0771 111.5055 111.0556 110.9984 107.7977 107.7712 107.5377 110.4689 109.4213 113.0565 107.6146 108.0804 108.0245 109.7032 113.482 109.6962 107.945 107.9958 107.8554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 17 20 20 18 18 18 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 22 22 22 23 23 23 16 16 16 23 23 23 16 16 16 22 22 22 3 3 7 7 24 24 3 3 6 6 24 24 5 5 5 10 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 10 10 6 6 6 25 25 25 26 26 26 3 3 3 28 28 28 29 29 29 7 7 30 30 9 9 9 31 31 31 32 32 32 8 8 33 33 1 1 12 12 13 13 13 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 17 17 20 20 20 18 18 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 12 18 2 41 42 14 17 1 41 42 6 7 24 6 7 24 16 28 29 16 28 29 34 35 36 34 35 36 11 37 38 11 37 38 46 47 48 46 47 48 49 50 51 49 50 51 9 10 9 10 9 10 8 12 8 12 8 12 13 25 26 13 25 26 8 27 8 27 10 14 10 14 17 30 17 30 6 27 6 27 18 33 18 33 19 31 32 19 31 32 19 31 32 4 37 38 4 37 38 4 37 38 1 18 1 18 21 39 40 21 39 40 21 39 40 2 17 2 17 2 14 2 14 43 44 45 43 44 45 43 44 -172.9385 9.8112 -15.6849 102.3324 -133.7745 172.8353 -9.8091 15.6987 -102.3433 133.7939 -66.0968 53.7535 175.8308 159.1323 -81.0173 41.06 144.3496 23.6533 -94.0824 -80.3051 158.9986 41.2629 75.503 -46.0872 -164.1974 -59.8002 178.6096 60.4994 65.4096 -174.5661 -57.6084 -167.3283 -47.304 69.6537 -60.5006 -178.8012 60.7582 172.1034 53.8028 -66.6379 56.7163 -64.1069 175.1897 -175.1878 63.9889 -56.7145 -49.4921 130.6317 -178.3094 1.8143 67.4539 -112.4224 -126.419 55.2139 -1.5969 -179.9641 112.5351 -65.832 -60.5601 176.3363 59.0962 119.2907 -3.8128 -121.053 -1.3838 178.4806 178.7514 -1.3841 0.886 -178.6861 179.4158 -0.1564 179.3528 -0.1616 1.1692 -178.3452 0.3119 -179.5547 179.8397 -0.0269 -0.8999 178.8528 179.628 -0.6192 -64.3512 173.8149 58.5878 59.0055 -62.8284 -178.0555 175.4572 53.6233 -61.6038 168.6921 49.5609 -66.2632 -71.9605 168.9084 53.0843 45.0056 -74.1256 170.0503 -178.0931 -1.1535 1.4318 178.3714 -179.8025 57.7531 -57.8688 -58.3827 179.173 63.551 57.745 -64.6993 179.6788 177.9892 0.9352 -1.7663 -178.8204 -0.0018 177.4976 -177.4015 0.0979 179.8797 59.6331 -59.9463 -57.8793 -178.1259 62.2947 58.2391 -62.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,15,19,13,9,16,11,10,14,12,20,6,8,7,18,17,5,4,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:51OONNCC3C3C3CC3CC3CC3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s6s8;s3;s7;s9;s8;s3;s4s11;s1s12;s2s14s17;s13;s1s2;s19;s4;s4;s5;s9;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295722 0.1823536 0.1203845 -9.96202 -9.96051 -9.92937 -9.90831 -9.90656 -9.90555 -9.90495 -9.90342 -9.90300 -9.90082 -9.90046 -9.89864 -9.89650 -9.88895 -9.88454 -9.88434 -9.88043 -9.87171 -1.04048 -0.95302 -0.84162 -0.82051 -0.79485 -0.75264 -0.71726 -0.69436 -0.67930 -0.66491 -0.65035 -0.63186 -0.62795 -0.60164 -0.59336 -0.56971 -0.55928 -0.54821 -0.52977 -0.51298 -0.50845 -0.48205 -0.46903 -0.45933 -0.45514 -0.44130 -0.43125 -0.41561 -0.41305 -0.40799 -0.40645 -0.39442 -0.38983 -0.38441 -0.37636 -0.37168 -0.37078 -0.35978 -0.35500 -0.35158 -0.34426 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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 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 -0.7334 0.0000 0.2145 0.7641 -129.0033 -140.8248 -135.0584 -0.3279 1.5027 0.5906 5.9589 -5.8626 -0.0962 -0.3279 1.5027 0.5906 121.8812 3.7125 -5.3552 4.7128 33.9800 -6.9889 -0.9013 -0.3422 -11.7055 -5.8903 -5614.4087 -5323.6678 -1193.4236 119.8562 138.7183 -45.3748 26.9052 85.5643 51.8927 -1815.7398 -1346.0227 -1037.3089 -32.3582 27.2731 -23.8588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,15,19,13,9,16,11,10,14,12,20,6,8,7,18,17,5,4,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:51OONNCC3C3C3CC3CC3CC3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s6s8;s3;s7;s9;s8;s3;s4s11;s1s12;s2s14s17;s13;s1s2;s19;s4;s4;s5;s9;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2410699 0.1687477 0.1169703 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= 269 270 270 270 271 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 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= 18915 NPrTT= 94962 LenC2= 16215 LenP2D= 49659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.15D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 270 270 271 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -998.936403367056 -999.051663394223 -0.115260027168 -999.294358904894 -0.242695510670 -999.296793172465 -0.002434267571 -999.349242649877 -0.052449477412 -999.350295532378 -0.001052882501 -999.350411919582 -0.000116387204 -999.350453740564 -0.000041820982 -999.350458061725 -0.000004321160 -999.350763243725 -0.000305182001 -999.350767541753 -0.000004298027 -999.350766969882 0.000000571871 -999.350767693735 -0.000000723854 -999.350767707434 -0.000000013699 -999.350767708177 -0.000000000743 -999.350767708290 -0.000000000113 -999.350767708330 -0.000000000040 -999.350767708 17 9.950266162968e+02 -6.270074302202e+03 2.303964861260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88540025e-01 9.77758385e-06 8.44031409e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 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 1 0.006755726 0.007918120 0.013608760 0.010989501 -0.002349207 -0.013474230 0.013727714 0.003545335 0.006592661 -0.020404620 -0.003262826 -0.000082360 -0.003118950 -0.008853158 -0.005255695 -0.008810833 0.002366996 0.008715691 -0.009248428 -0.004914555 0.001177938 -0.006811286 -0.002167248 0.000530947 -0.013181942 0.010387086 -0.001733931 0.015057567 0.005497775 0.001893456 -0.009151336 -0.007290685 0.001311974 -0.000500195 0.000872506 0.003260929 -0.004493723 -0.002610018 0.000912574 0.000132519 -0.001248675 -0.002772061 -0.013422939 -0.001636535 -0.003026628 0.013620423 0.011413219 -0.002299584 -0.001150043 -0.005923744 -0.014093416 -0.006393544 0.003932016 0.013638288 0.003155336 0.000407187 -0.000171094 0.006051032 0.001860531 -0.000300123 0.001820126 -0.005325992 -0.001515441 0.015507273 0.006367895 0.005818865 0.016039261 0.005042137 0.000201797 -0.001973295 0.006477392 -0.003422758 0.000984508 -0.002781670 0.000232879 0.003732242 -0.002113349 0.000139533 -0.004826389 -0.005514620 -0.011311977 -0.002025085 -0.001955404 0.005786297 -0.001658270 0.000433538 0.002415327 0.002462289 0.000525636 0.003392885 -0.001053809 -0.001204367 -0.000735284 0.001237925 -0.000185074 0.000802279 0.001772599 -0.001906275 -0.005271061 0.005192042 0.003359088 -0.000162623 0.000163297 -0.002513191 0.001351839 0.000029607 0.001008406 0.000749181 0.001889176 0.001468093 -0.003526937 -0.001921473 -0.002146725 -0.003214053 -0.000901064 0.000253954 0.000830676 -0.001844998 0.000775799 -0.000866862 0.007835321 0.002045701 0.000199853 0.007542292 0.002998470 -0.000164469 0.002688235 -0.005675413 -0.002793444 -0.007000504 -0.000760286 0.000486063 0.002759803 0.001169771 0.006216644 0.000015338 -0.000759852 -0.001150354 -0.000471686 0.002073450 -0.001193127 -0.010543520 -0.004632204 -0.000080519 -0.000429953 -0.000342124 0.002448182 -0.009352501 -0.005800966 -0.001957334 -0.000470766 0.001674063 -0.002140152 0.020404620 0.005793926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.362786976868 -999.362795726265 -0.000008749397 -999.362795739191 -0.000000012927 -999.362795801713 -0.000000062521 -999.362795826359 -0.000000024646 -999.362795829484 -0.000000003125 -999.362795829642 -0.000000000158 -999.362795829646 -0.000000000005 -999.362795830 8 9.943341611762e+02 -6.234457402175e+03 2.286483814774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805200 -18.805108 -13.991079 -13.983827 -10.013128 -9.964440 -9.963061 -9.935188 -9.912335 -9.911908 -9.910525 -9.909737 -9.909588 -9.909015 -9.905544 -9.905480 -9.904085 -9.903760 -9.896729 -9.891999 -9.887337 -9.884747 -9.877800 -1.022460 -0.938363 -0.843299 -0.827121 -0.792955 -0.750119 -0.713955 -0.689934 -0.675746 -0.668399 -0.647277 -0.633247 -0.630306 -0.603716 -0.597363 -0.571046 -0.557753 -0.545196 -0.528102 -0.512860 -0.505711 -0.479579 -0.461294 -0.456254 -0.452659 -0.440089 -0.433391 -0.419942 -0.412030 -0.410591 -0.402175 -0.395943 -0.392000 -0.385308 -0.378320 -0.374016 -0.369393 -0.359165 -0.355786 -0.351203 -0.345428 -0.338929 -0.336156 -0.331651 -0.322214 -0.320206 -0.318702 -0.315768 -0.313378 -0.305070 -0.301920 -0.300631 -0.293174 -0.289496 -0.285591 -0.281003 -0.275375 -0.272292 -0.232821 -0.206901 -0.169940 -0.159141 -0.155034 -0.053501 -0.035720 0.017182 0.034048 0.057589 0.068270 0.072644 0.073282 0.085989 0.094968 0.099846 0.104671 0.106318 0.109283 0.111202 0.115820 0.117891 0.119818 0.123874 0.131208 0.132889 0.136137 0.141566 0.142404 0.155072 0.158024 0.161194 0.168072 0.170914 0.174677 0.176284 0.178868 0.180097 0.181503 0.183917 0.187886 0.192785 0.194190 0.197310 0.199706 0.208007 0.218024 0.218355 0.226159 0.227093 0.231068 0.236962 0.241865 0.244316 0.248668 0.251357 0.251534 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PT23657.200S 2017-10-17T03:05:28.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 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 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 1.13234 0.85931 0.94984 0.89812 0.99415 1.28924 1.15011 0.19035 0.44160 0.34661 1.13234 0.85931 0.94990 0.89768 1.02302 1.26033 1.15061 0.22658 0.40603 0.34684 1.15948 0.83077 0.83543 0.77520 1.17157 0.92089 0.89171 0.39793 0.08883 0.02197 1.15954 0.83078 0.84271 0.75800 1.12858 0.94771 0.89141 0.34197 0.13493 0.05054 1.17434 0.81387 0.72392 0.66778 0.84996 0.83846 0.91747 0.11557 0.11989 0.19551 1.17443 0.81385 0.75679 0.38690 0.91148 0.78325 0.86982 -0.15096 0.14715 -0.14814 1.17432 0.81378 0.74861 0.40527 0.89579 0.82107 0.89174 -0.05162 0.13946 -0.14465 1.17434 0.81382 0.75390 0.41821 0.91083 0.81145 0.89581 -0.07907 0.14072 -0.24731 1.17421 0.81414 0.71843 0.70160 0.88676 0.89283 0.91727 0.16435 0.11927 0.20899 1.17433 0.81391 0.74584 0.58759 0.89516 0.81694 0.93002 0.18741 0.24225 0.24436 1.17434 0.81410 0.73132 0.65240 0.89823 0.84921 0.87806 0.12068 0.07898 0.16181 1.17424 0.81400 0.74241 0.54669 0.89848 0.83837 0.93264 0.11584 0.24020 0.22378 1.17431 0.81421 0.72718 0.61210 0.90929 0.85636 0.88945 0.18663 0.04523 0.15617 1.17423 0.81404 0.74033 0.56223 0.90294 0.83623 0.93066 0.17103 0.24595 0.21971 1.17428 0.81424 0.73501 0.70194 0.93612 0.93660 0.80920 0.21696 0.21077 0.11038 1.17439 0.81410 0.73428 0.63043 0.89553 0.83492 0.88264 0.14187 0.10001 0.17089 1.17433 0.81389 0.77009 0.31333 0.83361 0.84454 0.90329 -0.01975 0.16884 0.04278 1.17435 0.81389 0.77185 0.31399 0.79064 0.88307 0.90477 -0.02041 0.14994 0.04375 1.17428 0.81428 0.72499 0.59852 0.91573 0.85945 0.88898 0.18889 0.03935 0.14538 1.17458 0.81396 0.77865 0.60767 0.85288 0.96423 0.69667 0.07088 0.18378 0.07697 1.17423 0.81434 0.72597 0.67764 0.92052 0.88942 0.90940 0.22634 0.15960 0.20756 1.17429 0.81431 0.73502 0.68765 0.94215 0.93851 0.79923 0.21326 0.22373 0.09773 1.17430 0.81431 0.73590 0.67941 0.86432 0.87510 0.93753 0.15605 0.16332 0.22765 0.50536 0.25251 0.51268 0.27933 0.50630 0.26232 0.52349 0.19991 0.51425 0.24546 0.51119 0.26544 0.51636 0.22278 0.51503 0.28350 0.51531 0.28667 0.51514 0.21116 0.51935 0.27226 0.51526 0.25651 0.51521 0.25876 0.51547 0.28003 0.51363 0.28253 0.51398 0.26264 0.51494 0.29570 0.51755 0.24680 0.51761 0.24689 0.51537 0.26597 0.51506 0.27493 0.51496 0.27340 0.51567 0.25532 0.51453 0.26066 0.51574 0.28850 0.51527 0.25670 0.51662 0.28735 0.51464 0.26396 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 O O N N 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 H -0.251667 -0.252654 -0.093772 -0.086154 -0.416779 0.455429 0.306232 0.407297 -0.597831 -0.637808 -0.359139 -0.526655 -0.370926 -0.597366 -0.645499 -0.379059 0.155046 0.174174 -0.349843 -0.220263 -0.705020 -0.625870 -0.627899 0.242131 0.207988 0.231380 0.276600 0.240292 0.223367 0.260859 0.201466 0.198021 0.273694 0.208390 0.228232 0.226031 0.204500 0.203840 0.223381 0.189359 0.235655 0.235507 0.218660 0.210007 0.211639 0.229013 0.224805 0.195752 0.228032 0.196026 0.221400 0.00000 -9.96444 -9.96306 -9.93519 -9.91234 -9.91191 -9.91053 -9.90974 -9.90959 -9.90901 -9.90554 -9.90548 -9.90408 -9.90376 -9.89673 -9.89200 -9.88734 -9.88475 -9.87780 -1.02246 -0.93836 -0.84330 -0.82712 -0.79295 -0.75012 -0.71395 -0.68993 -0.67575 -0.66840 -0.64728 -0.63325 -0.63031 -0.60372 -0.59736 -0.57105 -0.55775 -0.54520 -0.52810 -0.51286 -0.50571 -0.47958 -0.46129 -0.45625 -0.45266 -0.44009 -0.43339 -0.41994 -0.41203 -0.41059 -0.40217 -0.39594 -0.39200 -0.38531 -0.37832 -0.37402 -0.36939 -0.35917 -0.35579 -0.35120 -0.34543 -0.33893 -0.33616 -0.33165 -0.32221 -0.32021 -0.31870 -0.31577 -0.31338 -0.30507 -0.30192 -0.30063 -0.29317 -0.28950 -0.28559 -0.28100 -0.27537 -0.27229 -0.23282 -0.20690 -0.16994 -0.15914 -0.15503 -0.05350 -0.03572 0.01718 0.03405 0.05759 0.06827 0.07264 0.07328 0.08599 0.09497 0.09985 0.10467 0.10632 0.10928 0.11120 0.11582 0.11789 0.11982 0.12387 0.13121 0.13289 0.13614 0.14157 0.14240 0.15507 0.15802 0.16119 0.16807 0.17091 0.17468 0.17628 0.17887 0.18010 0.18150 0.18392 0.18789 0.19278 0.19419 0.19731 0.19971 0.20801 0.21802 0.21836 0.22616 0.22709 0.23107 0.23696 0.24187 0.24432 0.24867 0.25136 0.25153 0.25993 0.26778 0.27274 0.27773 0.28064 0.28617 0.28883 0.29482 0.30194 0.30437 0.31205 0.31221 0.32258 0.32923 0.33140 0.33464 0.33994 0.34280 0.34962 0.35427 0.35519 0.36619 0.36807 0.37473 0.37750 0.38285 0.38778 0.39531 0.39740 0.40113 0.40715 0.41374 0.41978 0.42661 0.43053 0.44132 0.45003 0.45724 0.46313 0.46901 0.47607 0.48761 0.49013 0.49788 0.51301 0.52428 0.53806 0.55174 0.55955 0.56350 0.57600 0.58633 0.60185 0.60887 0.62286 0.64277 0.65317 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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 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 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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 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 N 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 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 1.13242 0.85925 0.95385 0.91103 0.98542 1.29979 1.11864 0.20971 0.45402 0.34223 1.13242 0.85925 0.95387 0.91068 1.01357 1.23728 1.15347 0.24926 0.39612 0.36029 1.15932 0.83098 0.82205 0.74411 1.18173 0.94470 0.89879 0.39543 0.09475 0.01798 1.15940 0.83095 0.83320 0.72484 1.07510 0.98255 0.95084 0.26046 0.16311 0.09389 1.17435 0.81387 0.72422 0.67265 0.84347 0.84359 0.91549 0.11257 0.13610 0.19120 1.17446 0.81390 0.75652 0.39909 0.90747 0.77264 0.86778 -0.14049 0.16600 -0.18765 1.17436 0.81378 0.74789 0.43964 0.89200 0.80554 0.89113 -0.06013 0.15516 -0.16576 1.17436 0.81386 0.75330 0.43789 0.90663 0.80268 0.89479 -0.09222 0.16249 -0.24478 1.17424 0.81414 0.71950 0.70306 0.87662 0.89986 0.90463 0.15887 0.14366 0.19054 1.17437 0.81396 0.74482 0.60524 0.89041 0.80494 0.92404 0.19419 0.24657 0.23649 1.17432 0.81414 0.72992 0.65408 0.89563 0.84454 0.89527 0.12002 0.07585 0.16341 1.17428 0.81403 0.74180 0.57191 0.88791 0.82410 0.93482 0.12628 0.24276 0.22825 1.17432 0.81423 0.72534 0.62672 0.89992 0.85752 0.88876 0.16895 0.05792 0.15481 1.17427 0.81406 0.74041 0.57526 0.89490 0.82617 0.92613 0.15672 0.24759 0.21720 1.17428 0.81430 0.73468 0.69889 0.93791 0.94238 0.79860 0.22338 0.20675 0.09722 1.17437 0.81412 0.73394 0.61859 0.89387 0.81283 0.91149 0.12339 0.07346 0.20416 1.17437 0.81392 0.76836 0.32852 0.82884 0.84837 0.88519 -0.03244 0.18008 0.02121 1.17438 0.81392 0.76953 0.33527 0.77247 0.87270 0.91497 -0.02095 0.17437 0.01099 1.17430 0.81429 0.72472 0.60493 0.90566 0.85709 0.88953 0.17880 0.06100 0.14315 1.17462 0.81399 0.77631 0.61837 0.87821 0.93471 0.68044 0.09739 0.16102 0.07137 1.17426 0.81437 0.72498 0.68585 0.91128 0.89440 0.89294 0.21938 0.18366 0.18670 1.17429 0.81435 0.73353 0.69320 0.93754 0.94247 0.79554 0.21694 0.22354 0.09178 1.17431 0.81432 0.73492 0.68097 0.83161 0.90246 0.93681 0.12745 0.18779 0.22145 0.50911 0.24597 0.51320 0.27811 0.50911 0.26824 0.51510 0.22159 0.51728 0.24026 0.51031 0.27996 0.51269 0.22566 0.51434 0.28972 0.51483 0.27608 0.51117 0.22098 0.51190 0.28945 0.51381 0.26729 0.51441 0.26111 0.51759 0.27379 0.51044 0.30414 0.51381 0.27276 0.51382 0.29539 0.51439 0.25775 0.51503 0.24622 0.51121 0.27201 0.51073 0.28226 0.51084 0.28223 0.51561 0.24534 0.51332 0.26807 0.50807 0.30715 0.51395 0.26210 0.50887 0.30504 0.51332 0.26625 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 O O N N 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 H -0.266351 -0.266198 -0.089831 -0.074326 -0.427508 0.470286 0.306401 0.391020 -0.585123 -0.635031 -0.367176 -0.546145 -0.368480 -0.572715 -0.628389 -0.360226 0.183570 0.182345 -0.353462 -0.206412 -0.687815 -0.623179 -0.612079 0.244924 0.208687 0.222641 0.263315 0.242454 0.209728 0.261656 0.195942 0.209086 0.267857 0.198654 0.218902 0.224478 0.208613 0.185421 0.213432 0.190792 0.227853 0.238754 0.216781 0.207010 0.206934 0.239048 0.218607 0.184784 0.223950 0.186090 0.220432 0.00000 -4.65573827e-01 9.88803599e-02 -1.03531925e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1834 0.2513 -0.0263 1.2101 -131.3823 -140.5609 -135.7140 2.6671 0.7280 -0.7755 4.5034 -4.6752 0.1718 2.6671 0.7280 -0.7755 98.5168 7.5339 7.1786 2.4342 48.1159 1.0444 -7.3220 -1.0751 -14.3424 -6.2962 -6168.3153 -4986.2352 -1216.0916 213.9486 241.9514 3.2078 46.4996 173.1566 124.8251 -1854.3511 -1452.5135 -1012.2559 6.8335 78.0138 -14.5786 0 -999.3627958 7.237E-9 6.523E-6 3.3481757,-3.475873,0.1276974,1.9829393,0.5412701,-0.5765719 C01[X(C19H28N2O2)] -0.4655738 0.0988804 -0.0103532 @ 0.000008195 -0.000031312 -0.000000759 0.000008898 -0.000020568 0.000016804 -0.000000615 0.000003025 0.000001537 0.000000193 -0.000000268 0.000008872 -0.000001194 0.000000175 0.000001291 0.000001417 0.000001947 -0.000002058 0.000004726 -0.000000426 -0.000000610 0.000000741 0.000002334 -0.000006079 0.000002042 -0.000000357 -0.000000200 -0.000001851 -0.000000415 -0.000001410 -0.000000965 -0.000003947 0.000002812 -0.000001774 0.000002190 -0.000001244 0.000002922 -0.000000931 -0.000002701 -0.000003218 0.000007653 -0.000006053 0.000001080 -0.000002106 -0.000000625 -0.000002657 -0.000004390 0.000002126 0.000007945 0.000019209 -0.000008061 0.000001645 0.000020647 -0.000007933 0.000003239 -0.000001553 -0.000005546 -0.000019838 0.000023510 -0.000017046 0.000005311 -0.000002614 -0.000005306 -0.000008428 -0.000001266 0.000007843 -0.000004814 -0.000004294 0.000007108 0.000003047 -0.000003499 -0.000004447 -0.000001243 0.000001114 -0.000001048 -0.000000832 0.000000161 0.000000504 -0.000000828 0.000004248 -0.000002639 -0.000002348 0.000002277 -0.000000740 -0.000001748 -0.000000201 0.000002976 0.000002110 -0.000000689 -0.000002717 0.000001808 -0.000002832 -0.000001490 0.000002818 -0.000004407 -0.000002100 -0.000001952 0.000007097 -0.000004154 0.000000867 -0.000004598 0.000001630 0.000002978 -0.000004749 0.000001194 0.000001895 -0.000006555 0.000004268 -0.000001878 -0.000002298 0.000007760 0.000001036 -0.000002106 0.000005917 0.000002917 -0.000000074 -0.000005326 0.000002669 0.000001396 -0.000005117 -0.000005699 0.000010143 -0.000004928 -0.000004273 0.000009982 -0.000007320 0.000005166 -0.000002110 -0.000007985 0.000005330 -0.000003667 -0.000005074 0.000005628 -0.000004387 -0.000006264 -0.000002994 0.000002919 0.000005487 -0.000004850 0.000001866 0.000008889 -0.000003361 0.000002356 0.000007403 -0.000002242 -0.000003804 0.000010428 -0.000002380 -0.000001988 0.000010782 -0.000004639 -0.000001835 0.000011350 288.2154999999998 AuxInfo=1/0/N:21,22,23,15,19,13,9,16,11,10,14,12,20,6,8,7,18,17,5,4,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:51OONNCC3C3C3CC3CC3CC3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s6s8;s3;s7;s9;s8;s3;s4s11;s1s12;s2s14s17;s13;s1s2;s19;s4;s4;s5;s9;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182560 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:21,22,23,15,19,13,9,16,11,10,14,12,20,6,8,7,18,17,5,4,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:51OONNCC3C3C3CC3CC3CC3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s6s8;s3;s7;s9;s8;s3;s4s11;s1s12;s2s14s17;s13;s1s2;s19;s4;s4;s5;s9;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23917.inp" -scrdir="/scratch/" chk=000182560-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182560 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 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000042 0.092659 0.024201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.356071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.2766439275 286 664 286 86 86 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 C19H28N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,15,19,13,9,16,11,10,14,12,20,6,8,7,18,17,5,4,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:51OONNCC3C3C3CC3CC3CC3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s6s8;s3;s7;s9;s8;s3;s4s11;s1s12;s2s14s17;s13;s1s2;s19;s4;s4;s5;s9;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2410699 0.1687477 0.1169702 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16215 LenP2D= 49659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.15D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -998.971691095341 -999.081070418772 -0.109379323431 -999.312469199028 -0.231398780256 -999.324437760351 -0.011968561323 -999.361226791013 -0.036789030662 -999.362568024393 -0.001341233381 -999.362662290809 -0.000094266416 -999.362697937671 -0.000035646862 -999.362703194919 -0.000005257248 -999.362855959533 -0.000152764614 -999.362859874407 -0.000003914874 -999.362859070504 0.000000803903 -999.362860099285 -0.000001028780 -999.362860118893 -0.000000019609 -999.362860119760 -0.000000000866 -999.362860119866 -0.000000000106 -999.362860119871 -0.000000000005 -999.362860120 17 9.943338105804e+02 -6.234456947484e+03 2.286483632857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 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= 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= 402652384 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= 740000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.80D+02 1.13D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.98D+02 2.06D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 9.50D-01 8.76D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 7.06D-04 1.57D-03. 80 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 6.74D-08 2.09D-05. 3 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.06D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.67D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.774 28.677 204.896 5.018 -10.994 196.818 516.384 71.526 302.010 16.523 -41.497 392.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9143.900S 2017-10-17T03:43:49.000+02:00 -18.80520 -18.80511 -13.99110 -13.98384 -10.01313 -9.96444 -9.96307 -9.93520 -9.91233 -9.91191 -9.91053 -9.90974 -9.90958 -9.90902 -9.90555 -9.90548 -9.90409 -9.90376 -9.89674 -9.89200 -9.88733 -9.88475 -9.87780 -1.02246 -0.93836 -0.84330 -0.82713 -0.79296 -0.75012 -0.71395 -0.68994 -0.67575 -0.66840 -0.64728 -0.63325 -0.63031 -0.60372 -0.59736 -0.57105 -0.55775 -0.54520 -0.52810 -0.51286 -0.50571 -0.47958 -0.46129 -0.45626 -0.45266 -0.44009 -0.43339 -0.41994 -0.41203 -0.41060 -0.40218 -0.39594 -0.39200 -0.38531 -0.37832 -0.37402 -0.36939 -0.35916 -0.35578 -0.35120 -0.34543 -0.33893 -0.33616 -0.33165 -0.32221 -0.32021 -0.31870 -0.31577 -0.31338 -0.30507 -0.30192 -0.30063 -0.29318 -0.28950 -0.28559 -0.28100 -0.27537 -0.27229 -0.23282 -0.20690 -0.16995 -0.15915 -0.15504 -0.05351 -0.03573 0.01718 0.03405 0.05760 0.06827 0.07264 0.07328 0.08599 0.09497 0.09984 0.10468 0.10632 0.10928 0.11120 0.11582 0.11789 0.11982 0.12388 0.13122 0.13289 0.13615 0.14156 0.14240 0.15507 0.15802 0.16120 0.16807 0.17092 0.17468 0.17628 0.17886 0.18009 0.18150 0.18392 0.18788 0.19279 0.19420 0.19730 0.19970 0.20800 0.21803 0.21835 0.22617 0.22709 0.23106 0.23696 0.24187 0.24435 0.24866 0.25135 0.25153 0.25993 0.26777 0.27274 0.27772 0.28064 0.28619 0.28883 0.29483 0.30193 0.30435 0.31204 0.31221 0.32257 0.32923 0.33137 0.33463 0.33994 0.34280 0.34961 0.35426 0.35518 0.36619 0.36808 0.37471 0.37751 0.38287 0.38778 0.39533 0.39739 0.40113 0.40714 0.41373 0.41979 0.42663 0.43054 0.44131 0.45003 0.45723 0.46313 0.46901 0.47606 0.48758 0.49012 0.49787 0.51300 0.52429 0.53805 0.55174 0.55955 0.56351 0.57599 0.58631 0.60183 0.60886 0.62286 0.64277 0.65315 0.66653 0.67102 0.68131 0.71046 0.72678 0.73607 0.75494 0.76953 0.78380 0.80697 0.81450 0.81769 0.84190 0.84972 0.85844 0.86497 0.88243 0.89042 0.91407 0.92089 0.93220 0.94166 0.94734 0.96227 0.96832 0.97822 0.99358 1.00273 1.01370 1.02226 1.02849 1.03897 1.04444 1.04839 1.05810 1.06510 1.07034 1.08221 1.08918 1.09072 1.09786 1.10716 1.11950 1.12981 1.14014 1.14706 1.16301 1.17338 1.18948 1.20400 1.21387 1.21712 1.23456 1.24093 1.27121 1.29807 1.31979 1.34160 1.35952 1.36350 1.40491 1.41914 1.44048 1.47968 1.53121 1.57406 1.74835 1.77637 22.30851 22.45534 22.47811 22.51445 22.53327 22.55662 22.56714 22.58271 22.60064 22.60477 22.63024 22.66385 22.67647 22.67732 22.70090 22.71076 22.73295 22.77407 22.80788 31.53031 31.55567 41.53408 41.55605 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 O O N N 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 H -0.266357 -0.266209 -0.089811 -0.074375 -0.427414 0.470011 0.306324 0.391088 -0.585067 -0.634880 -0.367112 -0.546166 -0.368360 -0.572624 -0.628399 -0.360422 0.183631 0.182242 -0.353545 -0.206381 -0.687796 -0.623126 -0.612066 0.244911 0.208665 0.222620 0.263296 0.242469 0.209738 0.261646 0.195931 0.209048 0.267838 0.198639 0.218890 0.224504 0.208672 0.185481 0.213446 0.190789 0.227820 0.238764 0.216784 0.207006 0.206933 0.239054 0.218598 0.184777 0.223953 0.186106 0.220435 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 O O N N C C C C C C C C C C C C C C C C C C C -0.266357 -0.266209 -0.089811 -0.074375 -0.182503 0.470011 0.306324 0.391088 -0.153781 -0.371584 0.085095 -0.284519 0.036619 -0.304785 0.013634 0.033730 0.183631 0.182242 0.050690 0.260204 -0.057073 0.019303 0.018427 0.00000 4.68260220e-01 -7.65384970e-02 -3.68287739e-02 2.96773826e+02 2.86765917e+01 2.04895954e+02 5.01775197e+00 -1.09936841e+01 1.96818095e+02 -5.6829 -0.0004 0.0002 0.0005 1.7332 9.1147 23.3240 25.1688 30.0566 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 23.2284 24.8995 29.8301 32.8585 41.4855 66.2730 79.1881 81.0999 99.0422 110.3647 128.9597 142.1474 153.0236 179.6021 205.7013 209.6850 223.2795 228.3416 239.3430 250.4409 257.3549 271.6523 285.9825 318.6235 325.3537 352.9370 361.9118 378.8707 399.0529 400.9659 412.0285 442.5053 458.1164 516.1461 538.9939 572.7382 630.1191 652.2666 666.4596 676.4927 724.2785 740.3869 763.4449 770.5219 786.3343 806.0373 820.9625 833.5517 840.9497 851.7380 858.3881 870.8019 887.7748 894.7403 909.3760 932.4279 973.4363 989.6874 992.9999 1022.9277 1036.1743 1043.3764 1053.8058 1055.0967 1070.9610 1073.3797 1078.5453 1092.3914 1102.4669 1109.0060 1118.7170 1124.7944 1130.8189 1143.3991 1146.2046 1168.7415 1173.0626 1182.0308 1200.3328 1225.5355 1231.8066 1235.0924 1259.8996 1274.2626 1278.5332 1287.4717 1297.9718 1304.0174 1314.1440 1320.0058 1326.9721 1342.5022 1355.8154 1359.9430 1384.7900 1388.6511 1391.3211 1419.6495 1433.4608 1440.4153 1441.2262 1446.4393 1457.5197 1460.3776 1462.4788 1466.5711 1469.1715 1473.4432 1474.7868 1477.6201 1477.8554 1480.6928 1485.3289 1485.5449 1486.7953 1493.6048 1598.6251 1609.3738 1627.4502 2835.6953 2840.1932 2859.6761 2879.1884 2913.9818 2950.5781 2960.2076 2966.5662 2970.6185 2973.9377 2988.1763 3005.5834 3014.6215 3015.4307 3018.9375 3022.1883 3029.0466 3037.2859 3049.5658 3066.9750 3070.5673 3071.6342 3074.7887 3086.8879 3108.6740 3159.2983 3169.6450 3176.3259 3.8044 3.5643 2.8110 3.9911 4.4000 3.5270 1.7404 2.5584 2.3044 2.8965 3.2866 4.1553 3.0145 2.9733 2.4751 1.3791 1.3118 1.3809 1.1997 2.0083 2.2451 2.1520 4.6619 2.9894 2.6572 5.6253 3.1628 3.1249 3.4206 3.3384 3.1505 2.7173 2.8541 3.6682 3.3050 4.0100 3.3953 5.8559 6.9483 8.8945 4.1611 1.1803 5.6923 6.1874 1.2887 2.0227 3.4938 2.2544 7.4522 2.5777 1.4722 1.6779 1.7945 1.9104 2.3112 1.4990 5.5070 3.1172 3.0347 2.3591 1.5596 2.2950 1.7949 2.0625 2.1499 1.5158 1.6997 1.4179 1.9982 1.3382 1.9297 1.7065 1.1396 1.7270 1.6222 1.8457 2.0976 1.8157 1.4926 2.2488 1.3163 1.3423 2.1234 1.7694 1.6411 1.4091 1.7801 1.2773 1.6488 1.6477 2.2552 1.4251 1.5821 1.2929 1.3668 1.2195 4.0684 1.1455 1.1891 2.7819 1.1551 1.3813 1.0808 1.0543 1.0645 1.0690 2.2111 1.0627 1.0653 1.0432 1.0696 1.0647 1.1583 1.3003 1.0841 1.0678 9.4256 7.8406 7.9474 1.0683 1.0577 1.0594 1.0545 1.0686 1.0806 1.0590 1.0573 1.0404 1.0590 1.0628 1.0984 1.0799 1.0727 1.0798 1.1002 1.0726 1.1024 1.0925 1.1008 1.0992 1.1004 1.1009 1.1000 1.1079 1.0963 1.0934 1.0929 0.0012 0.0013 0.0015 0.0025 0.0045 0.0091 0.0064 0.0099 0.0133 0.0208 0.0322 0.0495 0.0416 0.0565 0.0617 0.0357 0.0385 0.0424 0.0405 0.0742 0.0876 0.0936 0.2246 0.1788 0.1657 0.4128 0.2441 0.2643 0.3209 0.3162 0.3151 0.3135 0.3529 0.5758 0.5657 0.7750 0.7943 1.4679 1.8183 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5.0751 2.9866 24.0529 4.9753 1.1088 0.8467 7.3398 5.0187 8.4417 25.9829 2.5811 1.4745 8.2305 9.9809 27.5305 4.2863 0.9330 10.3052 23.6922 16.3107 8.3118 27.4830 155.2752 3.4527 5.3856 31.2035 38.5882 64.5975 4.9264 5.3672 5.0750 8.0193 3.2950 5.7625 1.8694 5.5608 24.0388 21.1998 8.9811 7.6404 1.9524 42.4332 42.8850 25.7697 0.4612 2.8689 0.3749 8.0853 14.0528 11.5230 40.8663 34.7657 89.8826 1.6106 42.8200 10.2323 11.4933 3.9720 4.5304 0.6419 2.4184 14.8465 87.7670 2.3158 5.1312 5.6415 1.7433 9.1207 8.2770 2.9354 21.1711 1.8213 89.5448 7.3065 3.4820 9.5153 19.7881 7.2133 21.5368 18.1359 12.1660 15.6561 2.7734 6.6988 15.0453 65.6699 68.1508 209.0384 90.1267 68.9651 19.5919 12.7349 25.4170 25.5311 84.5349 150.2545 1.7201 11.4308 40.1845 64.6532 16.1475 35.1283 57.5883 26.8426 95.6911 49.3152 39.1796 33.8189 48.1065 34.9437 17.2750 5.3300 2.3873 8 8 7 7 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 1 0.07 -0.07 -0.03 0.06 -0.07 -0.02 0.03 0.04 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