Gaussian 09 GINC-KIMIK2069 CBGUSER 000020732 EM64L-G09RevD.01 25-Apr-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 320.2804999999998 0 1 AuxInfo=1/0/N:15,16,17,10,12,13,7,6,8,24,22,9,11,14,21,23,19,18,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:56SOO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s2s8;s4;s4;s1s9;s10;s12;s13;s2;s18;s1s3s19;s18;s19;s5s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32168.inp" -scrdir="/scratch/" chk=000020732.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 000020732 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 32 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 23 24 14 20 11 18 20 9 12 13 23 55 56 7 8 25 26 10 27 28 11 29 30 14 31 32 15 33 34 35 36 16 37 38 17 39 40 41 42 43 44 45 46 47 48 49 50 51 19 21 20 22 23 52 24 53 24 54 1.8058 1.7764 1.4209 1.3708 1.2397 1.4599 1.4632 1.4633 1.4104 1.0113 1.0114 1.5313 1.5278 1.0972 1.0968 1.5291 1.0972 1.0971 1.523 1.0967 1.0959 1.5236 1.0988 1.098 1.5212 1.0963 1.0945 1.0976 1.0961 1.5193 1.0949 1.0953 1.5192 1.0951 1.0979 1.0957 1.0933 1.0946 1.0947 1.0944 1.0955 1.0941 1.0959 1.0935 1.0935 1.097 1.3949 1.3948 1.4564 1.3948 1.3949 1.0866 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 14 11 9 9 12 23 23 55 7 7 7 8 8 25 6 6 6 10 10 27 6 6 6 11 11 29 4 4 4 14 14 31 7 7 7 15 15 33 2 2 2 8 8 35 4 4 4 16 16 37 4 4 4 17 17 39 1 1 1 9 9 41 10 10 10 43 43 44 12 12 12 46 46 47 13 13 13 49 49 50 2 2 19 18 18 20 1 1 3 18 18 23 19 19 24 5 5 21 22 22 23 1 2 4 4 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 18 12 13 13 55 56 56 8 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 8 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 9 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 19 21 21 20 22 22 3 19 19 23 52 52 24 53 53 21 24 24 23 54 54 101.5011 116.823 110.5483 110.5557 110.3597 120.0723 120.015 119.9123 113.437 108.9328 108.4067 109.288 109.8264 106.7267 113.4287 108.854 109.0997 109.3236 109.1743 106.7435 111.5178 108.745 109.9498 109.4739 109.4439 107.6245 109.8522 109.992 112.0127 107.6275 109.9562 107.2743 111.3656 109.5868 110.1631 108.9228 109.7364 106.9559 108.8687 112.0436 109.4107 106.8581 110.2339 109.3943 111.1849 113.9643 109.2079 110.5954 105.6386 105.7607 111.182 112.0932 109.3001 110.6898 109.0788 104.2295 110.345 109.0978 107.1487 109.9736 112.1675 108.0074 111.0295 111.02 110.2159 108.3115 108.0717 108.0856 111.733 112.6265 109.479 108.9014 107.2443 106.5901 113.6941 113.422 108.4194 109.075 105.8942 105.7566 120.851 119.1512 119.9979 120.8672 120.0081 119.1247 120.2003 118.3914 121.387 119.9991 121.815 118.1578 119.9907 120.7567 119.2526 120.0048 119.9966 119.9986 120.0057 119.3037 120.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 14 18 18 18 11 11 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 55 55 56 56 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 21 21 2 2 19 19 18 18 22 22 18 18 20 20 18 18 52 52 19 19 53 53 5 5 21 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 14 14 14 20 20 11 11 11 18 18 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 41 42 3 19 8 35 36 19 21 14 31 32 14 31 32 16 37 38 16 37 38 17 39 40 17 39 40 21 24 21 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 15 33 34 15 33 34 15 33 34 2 35 36 2 35 36 2 35 36 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 20 22 20 22 23 52 23 52 1 3 1 3 24 53 24 53 5 24 5 24 23 54 23 54 22 54 22 54 178.4391 57.5138 -59.1789 -31.6554 150.0019 -149.1965 -31.2253 90.2763 150.0004 -30.0077 -78.4807 163.2275 44.0237 159.0137 40.722 -78.4818 177.3835 -56.805 61.2045 -59.9965 65.815 -176.1754 62.6131 -172.8989 -57.8599 -60.0026 64.4854 179.5244 -0.1109 179.9335 -179.8975 0.1468 -178.9852 59.0729 -57.0567 59.056 -62.8859 -179.0155 -56.7182 -178.66 65.2103 -178.658 60.5299 -57.0721 -56.8972 -177.7093 64.6886 59.8664 -60.9457 -178.5477 -177.0343 -56.4495 60.9644 -55.3544 65.2304 -177.3557 61.0787 -178.3364 -60.9225 -59.3554 179.4465 60.6634 61.0296 -60.1685 -178.9516 178.7658 57.5677 -61.2153 -179.9799 -59.5787 60.6371 -60.2361 60.165 -179.6192 56.306 176.7072 -63.077 -60.0775 60.4751 -179.7955 178.9483 -60.4991 59.2303 62.1705 -177.2769 -57.5476 -48.2173 74.7357 -166.8699 -175.8784 -52.9254 65.4689 70.1355 -166.9115 -48.5171 -58.0287 67.3546 -175.5043 176.6947 -57.922 59.2191 62.5748 -172.0418 -54.9008 -0.0193 179.9928 179.9888 0.001 -179.9873 -1.9556 0.0047 178.0364 -61.665 120.0128 118.323 -59.9992 -0.0108 179.9017 -179.9989 -0.0864 -179.9561 -0.0005 1.9409 -178.1034 0.015 179.969 -179.8988 0.0552 179.9463 -0.0071 -0.0093 -179.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111284 LenC2= 18832 LenP2D= 55979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00275 0.00360 0.00382 0.00391 0.00428 0.00485 0.00491 0.00514 0.00595 0.00677 0.00864 0.00917 0.01539 0.01546 0.01554 0.01679 0.01842 0.01898 0.01999 0.02145 0.02154 0.02156 0.02161 0.02170 0.02225 0.02454 0.02775 0.03491 0.03542 0.03545 0.03645 0.03893 0.04182 0.04346 0.04817 0.04847 0.04860 0.04870 0.05175 0.05290 0.05476 0.05480 0.05529 0.05536 0.05543 0.05575 0.05607 0.05628 0.05691 0.05735 0.05777 0.05992 0.08360 0.08416 0.08439 0.08500 0.09076 0.09464 0.10036 0.11142 0.11615 0.12200 0.12256 0.12270 0.12356 0.12657 0.12968 0.13231 0.13392 0.13690 0.15613 0.15817 0.15958 0.15984 0.15999 0.16000 0.16001 0.16002 0.16004 0.16015 0.16017 0.16026 0.16047 0.16070 0.19381 0.19722 0.19985 0.21051 0.21474 0.21901 0.21928 0.21993 0.22141 0.22632 0.22731 0.22959 0.23537 0.24310 0.24775 0.25002 0.25199 0.25619 0.25853 0.27281 0.29353 0.29388 0.29546 0.29656 0.30251 0.30403 0.30503 0.30566 0.31250 0.33205 0.33824 0.33913 0.33929 0.33951 0.33993 0.34000 0.34010 0.34034 0.34056 0.34081 0.34105 0.34129 0.34139 0.34159 0.34169 0.34200 0.34225 0.34262 0.34274 0.34295 0.34298 0.34319 0.34376 0.34402 0.34442 0.34622 0.35124 0.35171 0.35289 0.35939 0.36043 0.37380 0.38431 0.40440 0.41635 0.41732 0.42727 0.43977 0.45204 0.45738 0.45761 0.46163 0.46605 0.47483 0.52189 0.68155 0.83664 RFO step: Lambda=-1.80211765D-08. 1 2 3 0.00252035 0.00000270 0.00000000 0.00000130 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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2.09081 2.92107 2.09955 2.09768 2.89199 2.09174 2.09736 2.91529 2.09065 2.10460 2.91790 2.09634 2.09535 2.09646 2.09847 2.91089 2.11437 2.08871 2.93898 2.09058 2.09267 2.08264 2.08113 2.09099 2.09133 2.08937 2.08703 2.08910 2.08989 2.08960 2.08849 2.09073 2.71240 2.66998 2.80271 2.69757 2.68613 2.06754 2.63972 2.06863 2.69745 2.07077 1.69793 2.08919 1.97079 2.00387 2.02043 2.11610 2.10430 2.06278 1.96811 1.90791 1.91327 1.90845 1.89764 1.86564 1.97273 1.91510 1.90628 1.90576 1.90454 1.85576 1.98148 1.91619 1.91863 1.89456 1.88020 1.86910 1.92005 1.90385 1.96283 1.90649 1.90144 1.86791 1.97210 1.90563 1.90250 1.91200 1.91340 1.85447 1.86710 1.90051 1.90671 1.94588 1.93711 1.90560 1.97583 1.95131 1.87180 1.91006 1.90337 1.84599 2.02911 1.89013 1.87525 1.90597 1.90288 1.85249 1.95900 1.84799 1.86148 1.94555 1.93152 1.91465 1.93642 1.93740 1.94692 1.87762 1.88123 1.88146 1.92225 1.95783 1.92260 1.88732 1.89606 1.87605 1.93913 1.94776 1.92481 1.88473 1.88421 1.88089 2.04060 2.13126 2.11132 2.22744 2.03767 2.01806 2.07572 2.08148 2.12586 2.10733 2.10008 2.07578 2.14652 2.03517 2.10149 2.10266 2.10333 2.07719 2.08631 2.10171 2.09516 -1.47647 2.68024 0.64160 -0.01731 3.14080 3.10875 -1.06924 1.01059 3.13384 -0.00935 -1.47701 2.71528 0.64584 2.43824 0.34735 -1.72209 2.75849 -1.35771 0.65827 -1.16447 1.00252 3.01850 1.18998 -2.94072 -0.94660 -1.15552 0.99696 2.99108 0.00081 -3.14115 3.13890 -0.00306 3.13923 1.00760 -1.02025 1.01247 -1.11916 3.13617 -1.02719 3.12437 1.09652 3.13491 1.01087 -1.04097 -1.02182 3.13733 1.08549 1.00929 -1.11476 3.11659 3.13881 -1.01201 1.00690 -1.00752 1.12484 -3.13943 1.01412 -3.13670 -1.11779 -1.14639 3.06076 0.93222 0.98967 -1.08636 3.06828 3.00799 0.93195 -1.19659 3.01438 -1.19899 0.93698 -1.17952 0.89030 3.02626 0.85534 2.92515 -1.22207 -1.04106 1.04575 -3.13877 3.11333 -1.08304 1.01562 1.08473 -3.11164 -1.01298 -0.96213 1.14091 -3.05326 3.13174 -1.04841 1.04061 1.12003 -3.06012 -0.97110 -1.01853 1.08605 -3.10712 3.12042 -1.05819 1.03183 1.10348 -3.07513 -0.98510 -0.01272 3.13286 3.13044 -0.00716 -3.13634 0.00566 0.00360 -3.13760 -0.04124 3.11736 3.09640 -0.02818 0.00556 -3.13905 -3.13252 0.00605 -3.14002 0.00193 0.00117 -3.14006 -0.00026 3.13868 -3.13873 0.00021 3.13837 -0.00058 -0.00358 3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.009639 0.002520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.413501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 23 24 14 20 11 18 20 9 12 13 23 55 56 7 8 25 26 10 27 28 11 29 30 14 31 32 15 33 34 35 36 16 37 38 17 39 40 41 42 43 44 45 46 47 48 49 50 51 19 21 20 22 23 52 24 53 24 54 1.8941 1.8761 1.4788 1.3909 1.2659 1.4828 1.486 1.4818 1.39 1.016 1.016 1.5446 1.5444 1.1109 1.1064 1.5458 1.111 1.11 1.5304 1.1069 1.1099 1.5427 1.1063 1.1137 1.5441 1.1093 1.1088 1.1094 1.1105 1.5404 1.1189 1.1053 1.5552 1.1063 1.1074 1.1021 1.1013 1.1065 1.1067 1.1056 1.1044 1.1055 1.1059 1.1058 1.1052 1.1064 1.4353 1.4129 1.4831 1.4275 1.4214 1.0941 1.3969 1.0947 1.4274 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 14 11 9 9 12 23 23 55 7 7 7 8 8 25 6 6 6 10 10 27 6 6 6 11 11 29 4 4 4 14 14 31 7 7 7 15 15 33 2 2 2 8 8 35 4 4 4 16 16 37 4 4 4 17 17 39 1 1 1 9 9 41 10 10 10 43 43 44 12 12 12 46 46 47 13 13 13 49 49 50 2 2 19 18 18 20 1 1 3 18 18 23 19 19 24 5 5 21 22 22 23 1 2 4 4 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 18 12 13 13 55 56 56 8 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 8 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 9 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 19 21 21 20 22 22 3 19 19 23 52 52 24 53 53 21 24 24 23 54 54 97.2826 119.7003 112.8999 114.8013 115.752 121.2441 120.5673 118.1884 112.7635 109.3147 109.6239 109.3457 108.7265 106.894 113.03 109.727 109.2217 109.1903 109.1221 106.3274 113.5328 109.7887 109.9304 108.5495 107.7254 107.0916 110.0038 109.0789 112.4611 109.2361 108.9499 107.0273 112.9937 109.1839 109.0058 109.5477 109.631 106.2534 106.9799 108.8929 109.2436 111.4869 110.9905 109.183 113.2063 111.7976 107.2449 109.4412 109.0607 105.7656 116.2628 108.2937 107.439 109.2051 109.0291 106.1402 112.2501 105.8772 106.6553 111.4744 110.6638 109.6993 110.9502 111.0043 111.5497 107.5792 107.7866 107.7993 110.1369 112.1748 110.1554 108.1387 108.6344 107.4907 111.1059 111.5987 110.282 107.9859 107.957 107.7678 116.9189 122.1127 120.9683 127.6219 116.7505 115.6271 118.9291 119.2616 121.8024 120.7426 120.3226 118.9348 122.9867 116.6056 120.4075 120.4749 120.5115 119.0136 119.537 120.4206 120.0422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 14 18 18 18 11 11 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 55 55 56 56 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 21 21 2 2 19 19 18 18 22 22 18 18 20 20 18 18 52 52 19 19 53 53 5 5 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 14 14 14 20 20 11 11 11 18 18 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 41 42 3 19 8 35 36 19 21 14 31 32 14 31 32 16 37 38 16 37 38 17 39 40 17 39 40 21 24 21 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 15 33 34 15 33 34 15 33 34 2 35 36 2 35 36 2 35 36 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 20 22 20 22 23 52 23 52 1 3 1 3 24 53 24 53 5 24 5 24 23 54 23 54 22 54 22 -84.571 153.5864 36.7856 -1.0038 179.9345 178.1377 -61.2456 57.9192 179.5643 -0.5254 -84.6305 155.5741 37.0015 139.7456 19.9503 -98.6223 158.1597 -77.6818 37.82 -66.6592 57.4994 173.0012 68.1765 -168.4931 -54.2416 -66.1568 57.1736 171.425 0.0415 -179.9743 179.8472 -0.1687 179.8564 57.7243 -58.4632 58.0035 -64.1286 179.6839 -58.8614 179.0064 62.819 179.6069 57.9084 -59.6534 -58.5577 179.7438 62.182 57.8162 -63.8823 178.5559 179.8432 -57.9836 57.6915 -57.7245 64.4487 -179.8762 58.1068 -179.72 -64.0449 -65.6834 175.3667 53.4113 56.7033 -62.2465 175.798 172.343 53.3931 -68.5623 172.6494 -68.758 53.62 -67.6508 50.9418 173.3198 48.947 167.5396 -70.0824 -59.6469 59.9191 -179.8374 178.384 -62.0501 58.1934 62.1537 -178.2803 -58.0368 -55.0859 65.4131 -174.8956 179.4796 -60.0215 59.6699 64.2151 -175.286 -55.5946 -58.3369 62.2467 -178.004 178.8074 -60.609 59.1403 63.2428 -176.1736 -56.4242 -0.7198 179.51 179.3689 -0.4013 -179.7046 0.3193 0.2021 -179.774 -2.2921 178.6741 177.4803 -1.5534 0.312 -179.8582 -179.4861 0.3437 -179.9082 0.1074 0.0683 -179.9161 -0.0154 179.8362 -179.8389 0.0127 179.8156 -0.0366 -0.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.00235 0.00512 -0.00018 0.01243 -0.01190 -0.00042 -0.00305 0.00345 0.01009 -0.00018 -0.00817 -0.00578 -0.00315 -0.00915 0.00093 -0.02427 -0.00938 -0.02125 -0.01896 -0.03053 0.00644 0.01247 0.00475 -0.08868 0.00466 0.00279 0.04018 0.00522 -0.01504 -0.10656 -0.06121 -0.01173 -0.00289 0.02727 -0.00451 0.02152 -0.00819 -0.00760 -0.01158 -0.00486 -0.01066 0.00234 -0.03782 -0.00557 0.04083 -0.00698 0.02660 0.00289 -0.02353 0.00639 0.02722 -0.00652 -0.00015 0.02106 0.01396 -0.01314 0.00073 -0.00330 -0.01130 -0.02035 0.01107 -0.01991 -0.01169 0.00156 -0.01059 0.01272 0.00072 -0.00141 0.02927 0.00131 -0.02892 -0.06662 -0.81782 -0.35062 0.39654 0.01236 -0.38181 0.07938 0.16973 -0.00453 0.95717 -1.28542 0.06828 -0.23742 0.03172 -0.02678 -0.05842 0.15331 0.17951 -0.14090 0.08523 0.27850 0.19541 0.21647 0.26460 -0.17626 -0.19805 -0.22258 -0.03230 0.13854 -0.18314 0.13070 0.06716 -0.21445 -0.07766 0.01887 -0.04558 -0.09897 0.13374 -0.08108 -0.11998 0.25442 -0.24479 0.15783 0.12134 0.23302 -0.26563 -0.44762 0.62524 0.19316 -0.31404 -0.03812 -0.38000 -0.34464 -0.03402 0.34308 -0.25062 0.10304 -0.02621 0.11233 0.01372 0.11375 0.08725 -0.06842 0.03623 0.21129 -0.02270 -0.10196 0.16950 0.10395 0.09749 0.19640 -0.02220 0.18678 -0.03019 0.00082 -0.00921 -0.13877 0.04769 0.02800 -0.08972 0.13346 -0.09214 -0.00221 -0.03729 -0.48302 0.11649 0.23315 0.07429 -0.14041 0.23513 0.09818 0.08903 0.27325 -0.23502 0.10627 0.03042 0.02079 -0.15064 0.00010 0.02981 -0.12349 0.17068 0.18119 0.14604 -0.21684 -0.03066 0.24575 -0.00724 0.16873 -0.25037 -0.25916 -0.10082 0.03548 -0.05851 -0.42735 0.11984 -0.00622 0.15660 -0.06764 -0.23825 -0.20489 0.54020 0.58890 1.87754 -1.09203 0.67118 -0.03722 0.02471 0.06146 -0.06456 -0.38497 -1.16771 -0.99026 -0.61538 0.39658 0.44036 -0.04252 0.02348 0.34557 -0.18305 -0.40084 -0.14681 -0.24721 -0.43276 0.06929 -0.05181 0.18657 0.31697 0.18795 -0.07485 -0.00782 -0.01243 0.10243 0.12068 0.09148 -0.21733 0.29070 -0.13452 -0.04630 0.07487 0.05453 0.10413 -0.11052 0.01398 -0.03700 0.10484 0.25736 0.23525 0.09444 -0.01733 -0.01553 -0.11259 -0.00156 -0.02218 -0.10802 0.06555 0.12472 0.45725 0.16195 -0.21632 0.33089 0.03371 -0.00886 0.07102 0.07289 -0.01206 0.01650 0.00986 -0.01724 -0.01154 -0.00099 -0.00144 -0.02621 0.00048 0.00708 0.00090 -0.02324 -0.00138 0.00333 -0.00018 0.00151 0.00200 0.00229 0.01103 0.01530 0.03230 -0.00958 0.00907 -0.02425 -0.00044 0.01344 0.01048 -0.00359 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.9973 4.4103 -2.8396 5.6128 -113.0112 -150.9396 -163.1530 -10.6329 3.6635 4.5410 29.3567 -8.5716 -20.7851 -10.6329 3.6635 4.5410 -349.1944 41.3240 21.1299 -66.4171 17.0122 -26.1875 -3.8548 14.6861 -15.3373 14.3887 -9512.9611 -3698.8959 -866.6642 -312.5991 109.9973 -87.2658 -6.3942 -3.0305 -26.8419 -2393.2377 -2224.0967 -796.8439 6.8070 -4.8246 -35.4142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:15,16,17,10,12,13,7,6,8,24,22,9,11,14,21,23,19,18,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:56SOO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s2s8;s4;s4;s1s9;s10;s12;s13;s2;s18;s1s3s19;s18;s19;s5s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1834658 0.1253231 0.0795716 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= 291 291 293 293 293 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111284 LenC2= 18170 LenP2D= 52802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 291 291 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1399.15515586696 -1399.04203990496 0.113115962002 -1399.47382389430 -0.431783989345 -1399.67473535801 -0.200911463714 -1399.76064522997 -0.085909871958 -1399.76351436850 -0.002869138527 -1399.76481742295 -0.001303054453 -1399.76502951450 -0.000212091549 -1399.76505122697 -0.000021712473 -1399.76512937270 -0.000078145724 -1399.76513419655 -0.000004823849 -1399.76513057090 0.000003625648 -1399.76513614746 -0.000005576561 -1399.76513643651 -0.000000289044 -1399.76513644056 -0.000000004055 -1399.76513644072 -0.000000000163 -1399.76513644074 -0.000000000020 -1399.76513644076 -0.000000000019 -1399.76513644 18 1.395261346443e+03 -7.900182285667e+03 2.794537380537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. -7.85794606e-01 1.73514939e+00 -1.11717624e+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 16 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 1 1 1 1 -0.008018693 0.014065064 -0.048236707 0.018077589 -0.021841621 0.011077387 0.005904317 -0.019861874 0.029885672 0.000256857 -0.003726003 0.005145359 0.013879548 -0.006879866 0.002263837 0.006737978 0.000714173 0.000394240 -0.005605508 -0.000735936 0.002518222 0.004707234 -0.004199787 0.009647886 -0.013973045 -0.007616841 0.002643168 -0.001750681 0.003108827 -0.004410500 0.009442075 0.023001716 -0.018527394 -0.001913956 -0.004015450 0.025502735 0.000494854 -0.007512208 -0.008324949 0.013333922 -0.009251212 0.018459812 0.004824140 0.000273646 0.003992512 0.007716207 0.008090644 0.004918169 0.020807511 -0.002722430 -0.018146593 -0.015748822 0.014429427 -0.006238756 0.012395269 -0.006687187 -0.008637469 -0.001996602 -0.001534307 0.010952138 -0.003909361 0.009508331 0.000142595 -0.013704189 -0.001351633 0.004307930 -0.031360609 0.017334070 -0.005243468 -0.004448614 -0.021909453 0.001047777 -0.002926691 0.005791273 0.005831986 -0.003049291 -0.005363372 0.003296193 0.001787007 0.007053961 -0.004864811 0.003157598 -0.005660942 -0.005914177 -0.000262960 -0.005164097 -0.005074144 -0.001646405 0.007066021 -0.004317419 0.002062580 -0.004005335 -0.003451846 -0.002115990 0.009964452 -0.007358658 -0.003963776 0.004474304 0.005782621 -0.001147173 -0.007061442 0.004460100 -0.009074612 -0.002707630 -0.002524745 -0.003713150 0.008366356 0.003710535 0.001766822 0.009015709 -0.010633055 -0.008428943 0.000098887 0.001465436 0.002866309 0.002177788 0.006319814 -0.004736057 -0.005100554 -0.001601969 0.001418568 -0.002602925 0.002458617 0.001252096 0.004041025 0.004329055 0.003570220 -0.004563990 -0.005198855 0.000880770 0.006005504 -0.003810205 0.006991609 0.001114437 0.004251964 -0.001873270 -0.005334643 0.001395231 0.006287946 -0.001757068 -0.002973482 0.001455156 0.005920607 0.003994375 -0.006104351 0.001454985 -0.001507352 0.000516040 0.005953805 0.002990696 0.005672457 -0.001423809 -0.005667242 0.002118380 0.005071089 0.000119647 0.003083797 -0.004544696 0.000990999 -0.005759054 -0.002238551 -0.000911334 -0.002519913 0.003339735 -0.000509496 -0.003713140 -0.000060976 -0.000212081 0.048236707 0.009105704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.81183727254 -1399.81184738550 -0.000010112960 -1399.81184727291 0.000000112588 -1399.81184743996 -0.000000167046 -1399.81184745937 -0.000000019412 -1399.81184746558 -0.000000006212 -1399.81184746569 -0.000000000102 -1399.81184746571 -0.000000000021 -1399.81184747 8 1.393506140743e+03 -7.707806845345e+03 2.699905580382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.069420 -18.794484 -18.739703 -14.025112 -13.967933 -9.986688 -9.975978 -9.967004 -9.957901 -9.911657 -9.907572 -9.906712 -9.904939 -9.903601 -9.902349 -9.897871 -9.897717 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0.149820 0.150698 0.154157 0.156748 0.162896 0.163718 0.165135 0.169802 0.174977 0.177722 0.181278 0.185124 0.186262 0.189018 0.190463 0.193704 0.196501 0.200066 0.207446 0.212465 0.213619 0.218575 0.223656 0.224215 0.230092 0.234537 0.242011 0.245903 0.248505 0.250257 0.252858 0.255366 0.262541 0.268338 0.273737 0.275395 0.277583 0.282710 0.286878 0.293917 0.301167 0.301982 0.313368 0.316384 0.319154 0.322786 0.327997 0.330210 0.338215 0.340155 0.342858 0.346216 0.352706 0.355168 0.363485 0.370580 0.376503 0.381148 0.387456 0.389743 0.394856 0.397774 0.399562 0.406337 0.409078 0.417316 0.422202 0.427322 0.430503 0.438805 0.441367 0.443901 0.448703 0.452818 0.460799 0.464123 0.473438 0.485456 0.489449 0.494183 0.500921 0.508225 0.515593 0.523305 0.533995 0.539562 0.557791 0.576224 0.579726 0.604920 0.614482 0.630632 0.646621 0.653354 0.661685 0.682572 0.715255 0.717057 0.728235 0.757239 0.766049 0.781080 0.787836 0.799035 0.815847 0.822329 0.850453 0.852208 0.862711 0.872670 0.886886 0.894978 0.900473 0.921190 0.934754 0.945543 0.953258 0.967001 0.972074 0.986285 0.988373 0.993862 0.998545 1.008853 1.014163 1.020609 1.042362 1.056506 1.063054 1.071533 1.078725 1.085994 1.087139 1.088511 1.097913 1.107385 1.110466 1.122544 1.131014 1.139116 1.147305 1.157153 1.162992 1.176050 1.182824 1.187751 1.197856 1.205405 1.219920 1.224390 1.237289 1.258382 1.266109 1.295557 1.322289 1.359364 1.366671 1.391666 1.403159 1.427400 1.458218 1.499347 1.510922 1.719830 1.830680 5.178037 5.222544 5.343408 7.508200 22.282849 22.487333 22.500419 22.516282 22.552517 22.563824 22.575048 22.579470 22.609247 22.623859 22.644077 22.648125 22.662829 22.670398 22.676081 22.689751 22.706403 22.708863 22.785261 31.477453 31.549100 41.565221 41.573736 191.765970 121.095962 29.115382 29.117066 22.046816 22.049738 15.956388 15.955862 15.957188 15.958864 15.953312 15.954399 15.953385 15.959494 15.958714 15.954417 15.956406 15.959104 15.956927 15.958937 15.958440 15.957791 15.957748 15.957513 15.957173 18.393155 17.454184 17.461339 17.471126 2.525823 2.622138 1.864299 1.717055 1.617361 1.415726 1.757023 1.484002 1.653583 1.627771 1.402983 1.662750 1.500940 1.670509 1.517321 1.692286 1.364897 1.465888 1.512699 1.418482 1.201133 1.373120 1.470629 1.559149 1.540475 1.467386 1.145566 1.237618 1.401906 1.060934 0.977680 1.570355 1.189339 1.180405 1.206873 1.037438 1.123712 1.117081 1.563581 1.463862 1.253843 1.358721 1.209655 1.317594 1.368082 1.153563 1.234092 1.232108 1.347424 1.474264 1.392865 1.629277 1.259253 1.319936 1.163920 1.149436 1.326785 1.213652 1.255140 1.144238 1.323281 1.459429 2.086770 1.607945 2.302163 2.039540 1.619981 1.741506 1.882745 1.593251 1.845237 2.109436 1.724949 1.977542 2.128113 1.102856 1.343603 1.085140 1.139260 1.098343 1.090759 1.025275 1.027501 1.872322 1.247813 1.344915 1.375862 1.085427 1.237835 1.119729 1.242023 1.285570 1.276152 1.228531 1.423502 1.205566 1.341326 1.219835 1.301566 1.150531 1.152386 1.017180 0.952813 1.028632 1.381537 1.083510 1.448500 1.444952 1.292175 1.200077 1.386431 1.312230 1.637370 1.405575 1.146024 1.535345 1.292073 1.335559 1.374552 1.322891 1.446672 1.628852 1.326473 1.431934 1.411652 1.407156 1.266804 1.440776 1.310687 1.332848 1.338016 1.349471 1.272126 1.492254 1.347927 1.375106 1.661860 1.368807 1.569204 1.412477 1.808533 1.497190 1.518644 1.673964 1.944953 1.652842 2.055586 2.226658 1.742200 1.985140 2.074021 1.710227 1.703651 2.104101 2.108486 1.986590 1.947159 1.973845 2.162382 2.063734 2.296458 2.198213 2.018522 2.478114 2.278426 2.222971 2.038803 2.110340 1.994436 2.163256 2.185684 2.395133 2.054279 2.228839 1.991919 1.661417 2.195627 1.925152 2.534620 1.969068 2.466679 2.694725 2.671345 2.359703 2.377168 2.535673 2.146520 2.374781 2.275517 2.384525 2.483983 2.383066 2.540508 2.502504 2.665129 2.493167 2.449134 2.955617 2.696360 2.608824 2.682573 2.823447 3.097619 3.043554 2.891387 3.020415 2.888918 2.960186 3.036383 2.904374 2.877126 2.917342 2.911406 2.949510 2.845806 2.812257 2.918337 3.019227 2.934982 2.960495 2.667083 2.709826 2.667507 2.597706 2.669854 2.587850 2.608243 2.589190 2.756381 2.818770 2.720130 2.708052 2.704230 2.704375 2.615234 2.795955 2.652425 2.767997 2.832106 2.791773 2.766109 2.767157 2.730827 2.850425 2.912309 2.950840 2.913130 2.853005 2.753002 3.142819 3.121990 3.115165 2.856174 3.865906 5.114730 5.407695 13.846028 13.868423 13.865724 29.786222 57.411180 57.411555 57.404986 57.408861 57.410135 57.409952 57.408775 57.403062 57.405802 57.402588 57.377685 57.392326 57.383905 57.384532 57.379943 57.374005 57.394032 57.399201 57.382001 80.071159 80.072030 105.844087 105.842082 495.301188 1.393506140743D+03 PT16249S 2017-04-25T15:30:57.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74102 1.22738 0.97721 1.00799 1.07397 0.83494 1.79031 1.80929 1.79824 0.21169 0.20904 0.21067 0.60189 0.84024 0.70025 0.30348 0.88880 0.56052 1.13219 0.85947 0.93599 0.89144 1.15884 1.08591 1.23501 0.33918 0.21105 0.39643 1.13252 0.85916 0.97536 0.86239 1.26049 1.03586 1.08168 0.40067 0.30416 0.25015 1.15939 0.83082 0.83609 0.74203 0.91041 1.04085 1.07484 0.04733 0.17536 0.21962 1.15903 0.83141 0.81018 0.75900 0.95555 0.97466 1.22311 0.20806 0.21466 0.57076 1.17425 0.81421 0.72492 0.60366 0.86841 0.92920 0.88158 0.05032 0.18744 0.12253 1.17427 0.81420 0.72587 0.60001 0.87188 0.91814 0.88231 0.05344 0.18740 0.12858 1.17424 0.81414 0.72556 0.61808 0.85898 0.93090 0.89465 0.05567 0.18828 0.15378 1.17427 0.81414 0.73018 0.62600 0.81983 0.95694 0.88252 0.01135 0.18566 0.13827 1.17425 0.81423 0.72509 0.60326 0.86742 0.92379 0.88607 0.04930 0.18523 0.14656 1.17433 0.81412 0.74500 0.61165 0.94790 0.78022 0.89257 0.13954 0.08114 0.15308 1.17426 0.81418 0.73376 0.60264 0.91639 0.83765 0.90945 0.11364 0.08735 0.12810 1.17427 0.81420 0.73325 0.61354 0.87784 0.90613 0.87277 0.15241 0.14763 0.11642 1.17424 0.81409 0.71956 0.78648 0.81558 0.97726 0.89909 0.05772 0.32942 0.12940 1.17422 0.81432 0.72668 0.67152 0.88504 0.91983 0.91754 0.14882 0.22504 0.21786 1.17420 0.81430 0.72529 0.68461 0.89297 0.93083 0.90690 0.16278 0.24243 0.20188 1.17418 0.81437 0.72566 0.66952 0.92368 0.91250 0.90142 0.24567 0.18281 0.19074 1.17437 0.81376 0.77453 0.28905 0.83160 0.91845 0.81669 0.02989 -0.10151 0.17878 1.17415 0.81389 0.74777 0.37492 0.91056 0.90498 0.86928 -0.13170 -0.19189 0.23778 1.17451 0.81371 0.77941 0.58431 0.90848 0.78270 0.83174 0.12191 0.20895 0.08884 1.17416 0.81408 0.73799 0.52848 0.90837 0.92858 0.85841 0.12695 0.18113 0.30422 1.17438 0.81398 0.75607 0.53144 0.91507 0.95495 0.75104 0.02585 0.19183 0.22958 1.17442 0.81395 0.77016 0.30297 0.85980 0.93486 0.77640 -0.10419 -0.25498 0.16502 1.17424 0.81410 0.74142 0.53834 0.93220 0.90457 0.83140 0.19409 0.06787 0.26696 0.51933 0.29541 0.51658 0.26408 0.51913 0.29665 0.51892 0.29221 0.51480 0.26276 0.51672 0.28949 0.51788 0.25230 0.51977 0.28959 0.51931 0.27689 0.52177 0.26730 0.51942 0.25407 0.52178 0.27460 0.52326 0.28399 0.52303 0.26914 0.52172 0.23895 0.52034 0.25408 0.50802 0.18677 0.51541 0.21033 0.51594 0.27623 0.51549 0.27194 0.51608 0.26677 0.51128 0.24839 0.51778 0.26365 0.51429 0.26877 0.51742 0.23689 0.51704 0.25202 0.51343 0.26413 0.51925 0.23267 0.51719 0.22205 0.51863 0.25209 0.49808 0.19938 0.49697 0.19514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S 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 H H 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74110 1.22725 0.97918 1.00645 1.08393 0.86711 1.79191 1.79870 1.80310 0.21188 0.21092 0.21054 0.61553 0.70033 0.75265 0.42664 0.62577 0.77266 1.13232 0.85934 0.94262 0.91399 1.18887 1.03007 1.21590 0.38316 0.21381 0.39070 1.13252 0.85917 0.97191 0.86665 1.24151 1.04456 1.08645 0.40563 0.24108 0.37503 1.15934 0.83101 0.82559 0.72682 0.89756 0.91621 1.20914 0.04150 0.06880 0.41290 1.15903 0.83140 0.81221 0.75777 0.98577 1.01994 1.14911 0.23705 0.27548 0.46284 1.17429 0.81424 0.72363 0.62083 0.86219 0.92175 0.87561 0.06926 0.16530 0.13116 1.17432 0.81425 0.72506 0.61197 0.86807 0.90230 0.87973 0.05885 0.16320 0.14417 1.17428 0.81416 0.72357 0.63961 0.86477 0.90879 0.89218 0.07703 0.15790 0.15996 1.17436 0.81423 0.73505 0.60562 0.86470 0.85750 0.90056 0.07874 0.12743 0.14760 1.17431 0.81428 0.72443 0.60804 0.86260 0.90591 0.88073 0.07383 0.16855 0.14497 1.17444 0.81410 0.74670 0.63410 0.91706 0.72605 0.93169 0.14971 0.06013 0.15103 1.17434 0.81426 0.73251 0.61925 0.91740 0.80678 0.90231 0.15399 0.03153 0.16979 1.17436 0.81427 0.73370 0.61850 0.81445 0.93030 0.87543 0.10864 0.19892 0.11554 1.17440 0.81408 0.72218 0.78573 0.82673 0.88986 0.90924 0.15256 0.21870 0.19835 1.17427 0.81436 0.72502 0.68407 0.89108 0.90538 0.90203 0.18226 0.21328 0.20442 1.17426 0.81435 0.72623 0.67971 0.90311 0.88206 0.91974 0.19808 0.16292 0.23326 1.17426 0.81441 0.72605 0.67597 0.91364 0.91165 0.87758 0.21689 0.23449 0.13898 1.17447 0.81380 0.77547 0.32097 0.88233 0.85554 0.78633 0.01547 -0.08140 0.11773 1.17425 0.81391 0.74008 0.47939 0.87747 0.88787 0.87144 -0.11890 -0.12079 0.14079 1.17465 0.81376 0.77093 0.64994 0.87582 0.82124 0.75624 0.09623 0.13174 0.19053 1.17419 0.81415 0.73465 0.54302 0.89186 0.91054 0.87372 0.20263 0.16837 0.24411 1.17442 0.81397 0.75760 0.55318 0.90065 0.92022 0.77733 0.08796 0.16865 0.17744 1.17446 0.81399 0.77082 0.32300 0.82319 0.91790 0.80684 -0.03836 -0.19940 0.06592 1.17428 0.81414 0.73985 0.55527 0.91115 0.88148 0.85568 0.17673 0.10577 0.24283 0.51362 0.31077 0.50990 0.25184 0.51367 0.30954 0.51313 0.29408 0.51016 0.26481 0.51093 0.30175 0.51618 0.27538 0.51255 0.25271 0.51427 0.29369 0.51374 0.28541 0.51488 0.26742 0.51384 0.28419 0.51383 0.30414 0.51566 0.24462 0.51757 0.26797 0.51688 0.27128 0.50991 0.22971 0.50567 0.20749 0.51088 0.27794 0.51102 0.28137 0.51139 0.27349 0.50882 0.26449 0.51297 0.27923 0.50967 0.28119 0.51170 0.26531 0.51163 0.26873 0.50918 0.27965 0.51608 0.24083 0.50972 0.21355 0.51437 0.26261 0.49507 0.19572 0.49429 0.19122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S 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 H H H H 0.174346 -0.270750 -0.224500 -0.088878 -0.690605 -0.358257 -0.341919 -0.412241 -0.305784 -0.357660 -0.305013 -0.322169 -0.384114 -0.691838 -0.696167 -0.693718 -0.683922 0.339288 0.254479 -0.281086 -0.557233 -0.331427 0.541629 -0.457162 0.175610 0.238258 0.176790 0.192789 0.225025 0.187324 0.208438 0.234742 0.192034 0.200846 0.217703 0.201970 0.182040 0.239717 0.214456 0.211839 0.260379 0.286840 0.211182 0.207607 0.215120 0.226693 0.207804 0.209143 0.222987 0.219644 0.211176 0.243090 0.276724 0.223029 0.309214 0.314488 0.00000 -2.02714126e+00 1.51285182e+00 5.14264001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1525 3.8453 1.3071 6.5607 -113.7630 -151.0616 -155.1273 -7.9577 -6.9526 -5.6176 26.2210 -11.0777 -15.1433 -7.9577 -6.9526 -5.6176 -421.5377 -27.2260 38.2132 -101.8825 10.4151 100.3762 -81.1800 -22.6661 17.7462 10.5004 -8176.6768 -7208.1427 -1488.7674 511.2847 -241.8949 609.6510 930.3911 183.8754 960.9919 -2783.6452 -1804.8868 -1440.5958 228.2355 106.2986 251.9568 0 -1399.8118475 5.237E-9 6.973E-6 19.4946683,-8.2359708,-11.2586976,-5.9163825,-5.1691013,-4.1765714 C01 [X(C19H32N2O2S1)] -2.0271413 1.5128518 0.514264 @ 0.000026272 -0.000004737 -0.000014628 -0.000021567 -0.000014352 -0.000002092 -0.000006615 0.000011475 0.000000191 -0.000015539 -0.000014915 0.000031001 -0.000005186 0.000005727 0.000001604 -0.000002641 -0.000001218 0.000006148 0.000005622 0.000001608 -0.000005432 0.000002540 -0.000002645 -0.000008547 0.000020350 -0.000000237 0.000001746 -0.000005156 -0.000000113 0.000005841 0.000001971 0.000005369 0.000004597 0.000014727 0.000020079 -0.000009598 0.000003072 0.000001092 0.000003932 -0.000017583 0.000004640 -0.000004285 0.000006084 0.000002831 -0.000004542 -0.000006962 0.000003631 0.000002903 -0.000008468 -0.000003236 0.000002745 0.000008327 0.000009564 0.000009580 0.000009048 -0.000001496 -0.000010295 -0.000012105 -0.000015143 0.000017467 0.000011360 0.000015597 -0.000012310 -0.000010916 -0.000002665 0.000004535 -0.000001493 -0.000007887 -0.000007633 -0.000002992 0.000006083 0.000000709 0.000001383 0.000000069 -0.000000625 0.000002322 0.000004875 -0.000004217 0.000002322 -0.000000936 -0.000002427 0.000002646 -0.000000923 -0.000000453 0.000000536 0.000001059 -0.000001254 0.000005272 0.000001259 -0.000001673 -0.000008847 0.000002663 0.000001079 -0.000002641 -0.000001465 -0.000002598 0.000001318 -0.000002043 -0.000004167 0.000002493 -0.000002968 -0.000000327 0.000002911 -0.000003024 -0.000002205 -0.000001204 0.000004349 -0.000006001 -0.000000823 -0.000003091 0.000001519 -0.000004302 -0.000002644 0.000001718 0.000002587 -0.000003365 0.000002824 -0.000000415 0.000000904 0.000001901 0.000009043 -0.000000641 -0.000001968 -0.000010422 -0.000004656 -0.000000697 0.000001602 -0.000003457 0.000000213 0.000003603 -0.000002461 -0.000000325 0.000002442 -0.000001170 -0.000000491 -0.000000817 0.000000748 0.000004573 -0.000000172 -0.000003552 0.000002730 -0.000001392 -0.000005513 0.000006025 0.000000681 0.000002807 0.000001013 -0.000000490 0.000002183 0.000003213 0.000000171 -0.000002823 0.000004511 -0.000002629 -0.000001433 -0.000002724 -0.000001684 0.000001250 -0.000001457 0.000000684 0.000000608 -0.000002545 0.000001732 0.000002507 -0.000005034 -0.000000056 0.000001832 -0.000003768 320.2804999999998 AuxInfo=1/0/N:15,16,17,10,12,13,7,6,8,24,22,9,11,14,21,23,19,18,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:56SOO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s2s8;s4;s4;s1s9;s10;s12;s13;s2;s18;s1s3s19;s18;s19;s5s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000020732 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H32N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:15,16,17,10,12,13,7,6,8,24,22,9,11,14,21,23,19,18,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:56SOO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s2s8;s4;s4;s1s9;s10;s12;s13;s2;s18;s1s3s19;s18;s19;s5s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11956.inp" -scrdir="/scratch/" chk=000020732-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 000020732 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 32 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000050 0.113008 0.023083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.148833e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.5832580927 312 716 312 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C19H32N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:15,16,17,10,12,13,7,6,8,24,22,9,11,14,21,23,19,18,20,5,4,3,2,1/E:(2,3)(5,6)/CRV:10.3,11.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:56SOO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s2s8;s4;s4;s1s9;s10;s12;s13;s2;s18;s1s3s19;s18;s19;s5s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1834658 0.1253232 0.0795716 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111284 LenC2= 18170 LenP2D= 52802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 291 291 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1399.22463290791 -1398.97351151937 0.251121388543 -1399.47669162624 -0.503180106867 -1399.68459800819 -0.207906381956 -1399.79353585512 -0.108937846925 -1399.80686101051 -0.013325155394 -1399.81088208748 -0.004021076963 -1399.81148707041 -0.000604982935 -1399.81154673927 -0.000059668861 -1399.81154946908 -0.000002729807 -1399.81187967610 -0.000330207014 -1399.81188474795 -0.000005071857 -1399.81188397330 0.000000774650 -1399.81188497076 -0.000000997455 -1399.81188500303 -0.000000032275 -1399.81188500476 -0.000000001733 -1399.81188500497 -0.000000000210 -1399.81188500499 -0.000000000015 -1399.81188500504 -0.000000000047 -1399.81188501 19 1.393505915627e+03 -7.707806345702e+03 2.699905286977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.13D+02 2.04D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.51D+02 2.78D+00. 168 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 7.41D-01 8.70D-02. 168 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.00D-04 1.40D-03. 81 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.26D-08 1.15D-05. 9 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.74D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.09D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 764 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.297 30.844 283.719 -21.409 -18.872 172.117 598.782 31.247 502.016 -64.473 -61.823 289.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9061.100S 2017-04-25T16:09:04.000+02:00 -88.06940 -18.79450 -18.73971 -14.02512 -13.96794 -9.98669 -9.97600 -9.96702 -9.95790 -9.91167 -9.90758 -9.90673 -9.90494 -9.90360 -9.90236 -9.89787 -9.89772 -9.89681 -9.88318 -9.88196 -9.88137 -9.87531 -9.87125 -9.86698 -7.67015 -5.69262 -5.68776 -5.68114 -0.97415 -0.93684 -0.85704 -0.81647 -0.77068 -0.72803 -0.70633 -0.69893 -0.68493 -0.67167 -0.66767 -0.64942 -0.63817 -0.60682 -0.58517 -0.57409 -0.55548 -0.55300 -0.53405 -0.52289 -0.50834 -0.50042 -0.49017 -0.48226 -0.47899 -0.43976 -0.42587 -0.42340 -0.41872 -0.41702 -0.41033 -0.39974 -0.39206 -0.38399 -0.37498 -0.37400 -0.36828 -0.36475 -0.35700 -0.35188 -0.35024 -0.34597 -0.34382 -0.33885 -0.33290 -0.32634 -0.32284 -0.31803 -0.31368 -0.30963 -0.30669 -0.30432 -0.29543 -0.29500 -0.28548 -0.28358 -0.27998 -0.27779 -0.27190 -0.26925 -0.26733 -0.25492 -0.25186 -0.20667 -0.19842 -0.19508 -0.18219 -0.14078 -0.06879 -0.02929 0.01527 0.02118 0.04367 0.04723 0.06078 0.08043 0.08883 0.09352 0.09464 0.09964 0.10446 0.10893 0.11312 0.11818 0.12062 0.12340 0.13061 0.13893 0.14256 0.14320 0.14697 0.14982 0.15070 0.15415 0.15674 0.16289 0.16371 0.16513 0.16980 0.17497 0.17772 0.18128 0.18512 0.18626 0.18902 0.19046 0.19370 0.19650 0.20006 0.20744 0.21247 0.21363 0.21857 0.22365 0.22421 0.23009 0.23453 0.24199 0.24589 0.24850 0.25024 0.25285 0.25535 0.26253 0.26831 0.27371 0.27537 0.27755 0.28271 0.28688 0.29389 0.30114 0.30197 0.31337 0.31639 0.31914 0.32279 0.32799 0.33019 0.33815 0.34014 0.34285 0.34621 0.35270 0.35516 0.36350 0.37057 0.37649 0.38115 0.38745 0.38973 0.39484 0.39780 0.39955 0.40634 0.40909 0.41730 0.42219 0.42729 0.43050 0.43879 0.44134 0.44388 0.44869 0.45280 0.46078 0.46410 0.47345 0.48545 0.48944 0.49417 0.50092 0.50820 0.51559 0.52329 0.53395 0.53954 0.55777 0.57622 0.57971 0.60491 0.61448 0.63060 0.64661 0.65337 0.66169 0.68260 0.71527 0.71706 0.72822 0.75726 0.76602 0.78111 0.78783 0.79902 0.81582 0.82229 0.85045 0.85222 0.86269 0.87266 0.88688 0.89498 0.90047 0.92119 0.93476 0.94555 0.95326 0.96701 0.97208 0.98628 0.98837 0.99386 0.99855 1.00885 1.01416 1.02061 1.04237 1.05652 1.06305 1.07153 1.07873 1.08600 1.08714 1.08851 1.09790 1.10739 1.11046 1.12253 1.13105 1.13911 1.14730 1.15716 1.16299 1.17605 1.18281 1.18773 1.19786 1.20542 1.21991 1.22437 1.23728 1.25837 1.26612 1.29557 1.32232 1.35937 1.36667 1.39166 1.40315 1.42741 1.45821 1.49934 1.51093 1.71984 1.83065 5.17806 5.22255 5.34343 7.50822 22.28284 22.48733 22.50042 22.51627 22.55252 22.56382 22.57504 22.57946 22.60924 22.62385 22.64408 22.64812 22.66283 22.67039 22.67608 22.68974 22.70639 22.70885 22.78525 31.47745 31.54909 41.56521 41.57372 191.76599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S 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 H H H H 0.174371 -0.270683 -0.224511 -0.088684 -0.690545 -0.358236 -0.341980 -0.412349 -0.305981 -0.357636 -0.304941 -0.322234 -0.384395 -0.692140 -0.696144 -0.693640 -0.683833 0.339184 0.254235 -0.281040 -0.556961 -0.331289 0.541567 -0.457106 0.175638 0.238231 0.176799 0.192811 0.225062 0.187338 0.208495 0.234762 0.192035 0.200853 0.217676 0.201965 0.182057 0.239742 0.214504 0.211895 0.260475 0.286909 0.211174 0.207597 0.215106 0.226689 0.207784 0.209128 0.223008 0.219628 0.211169 0.243035 0.276687 0.223029 0.309207 0.314485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.174371 -0.270683 -0.224511 -0.088684 -0.066854 0.055632 0.027630 0.000050 0.137275 0.035252 0.114700 0.099565 0.042004 -0.144757 -0.062267 -0.050039 -0.030028 0.339184 0.254235 -0.281040 -0.313926 -0.054602 0.541567 -0.234076 0.00000 -2.45256662e+00 2.59909088e-01 7.62638825e-01 3.55297068e+02 3.08438870e+01 2.83719031e+02 -2.14088617e+01 -1.88721674e+01 1.72116502e+02 -2.2227 -0.0016 -0.0011 0.0013 5.8241 7.6803 15.4077 18.3827 26.5887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2616 18.1891 26.5721 30.9193 34.1026 43.6988 48.0911 57.4780 74.3538 83.8949 94.1075 95.0883 104.3994 118.5468 133.8986 149.3396 157.0085 162.2175 207.6606 214.2899 217.4112 222.8421 234.0160 261.8385 272.8702 280.7925 287.2342 296.2672 308.3944 330.1637 338.8508 386.1401 391.9728 397.5383 401.7553 413.5393 453.0611 462.0538 481.2524 486.6718 488.9457 528.6836 589.1158 608.7583 642.8560 654.7353 678.4495 718.6825 729.3937 730.2688 733.0760 756.4480 759.8629 771.2795 799.6252 814.0978 824.7841 836.4982 873.9436 884.9427 891.9237 893.4716 901.1529 965.4910 968.0787 982.1819 982.6244 1004.4417 1028.9576 1032.1632 1035.3386 1047.9694 1057.2834 1069.6438 1080.4249 1080.6079 1083.3648 1110.0139 1121.8388 1124.9493 1140.4583 1145.3389 1190.5765 1199.5707 1204.2034 1214.3374 1220.1524 1227.2917 1256.3380 1258.9437 1265.5952 1272.3354 1282.5327 1288.1938 1297.3368 1304.0012 1320.7341 1330.9809 1331.8462 1340.1229 1354.4774 1359.7911 1361.9522 1371.2928 1372.0248 1378.4625 1386.0605 1388.1880 1400.6885 1417.5093 1448.3024 1449.9437 1455.2464 1465.2664 1465.5012 1469.3702 1470.4231 1474.7732 1474.9329 1476.0302 1481.1492 1481.6003 1488.3378 1488.8713 1500.5879 1509.8648 1539.1139 1572.7792 1630.8435 1645.2203 2867.5356 2920.3348 2947.8098 2950.6357 2959.6538 2968.8843 2971.1798 2976.2380 2978.5618 2981.1278 2985.2224 2994.8636 3012.6624 3022.1476 3029.5141 3034.3759 3035.5293 3036.6470 3042.7151 3057.0004 3067.9160 3070.1526 3070.7209 3074.6258 3080.2437 3087.8147 3122.0141 3132.9476 3151.0938 3163.1602 3561.9759 3701.9337 4.1244 3.9972 5.0497 3.5418 3.9738 3.9741 3.2023 1.5343 3.8251 3.2198 3.8552 3.3405 3.7746 3.6226 1.9381 3.1886 2.0161 2.1223 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