Gaussian 09 GINC-KIMIK2031 CBGUSER 000044782 EM64L-G09RevD.01 11-May-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 301.6843999999998 0 1 AuxInfo=1/0/N:15,10,16,17,9,22,23,18,20,19,21,11,13,12,14,4,6,7,8,5,3,1,2/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3/rA:51ClNCCCCC3C3CCC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s5;s6;s7;s8;s7;s8;s9;s2;s2;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s5;s6;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1859.inp" -scrdir="/scratch/" chk=000044782.chk nprocshared=4 mem=7GB #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 000044782 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 5 6 16 17 4 5 7 8 6 24 25 9 26 10 27 11 13 12 14 15 28 29 30 31 32 18 33 19 34 20 35 21 36 37 38 39 40 41 42 43 44 45 22 46 23 47 22 48 23 49 50 51 1.8164 1.4602 1.4632 1.4631 1.5949 1.5967 1.5655 1.5716 1.5513 1.0969 1.0989 1.547 1.0938 1.533 1.0966 1.3594 1.3594 1.3566 1.3567 1.5272 1.0953 1.0952 1.0981 1.093 1.0943 1.3949 1.083 1.3949 1.079 1.3949 1.0818 1.3948 1.0793 1.0937 1.0946 1.0954 1.0892 1.0965 1.0972 1.0959 1.0967 1.0948 1.3948 1.086 1.3947 1.0862 1.395 1.0861 1.395 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 4 4 4 5 5 7 3 3 3 6 6 24 1 1 1 3 3 9 2 2 2 4 4 10 3 3 11 3 3 12 5 5 5 15 15 28 6 6 6 30 30 31 7 7 18 8 8 19 7 7 20 8 8 21 9 9 9 37 37 38 2 2 2 40 40 41 2 2 2 43 43 44 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 16 17 17 5 7 8 7 8 8 6 24 25 24 25 25 3 9 26 9 26 26 4 10 27 10 27 27 11 13 13 12 14 14 15 28 29 28 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 46 23 47 47 22 48 48 23 49 49 20 50 50 21 51 51 110.5365 110.5527 110.3696 110.7089 103.9678 109.8227 114.3704 107.4866 110.4514 119.2182 110.4173 107.8935 109.017 104.1183 105.0984 112.6841 107.7611 104.2314 115.6622 109.708 105.9811 112.3998 108.5163 109.7361 109.8445 107.9175 108.3508 117.2938 117.3022 125.4039 117.07 117.0797 125.8503 113.4633 109.2182 111.3096 107.8161 107.865 106.906 108.5813 114.0129 113.9858 104.9464 105.3716 109.1869 117.3034 124.9095 117.7358 117.0791 125.8318 116.6122 117.2927 125.3761 117.3312 117.0727 127.6108 115.3132 112.3596 111.2359 109.5497 108.9486 106.8212 107.7268 116.4877 113.1203 108.5511 107.2242 105.4291 105.1852 111.3398 108.9664 114.561 105.9992 108.9449 106.5772 119.9954 120.0243 119.9774 120.0012 120.044 119.9312 120.0006 120.0308 119.9686 119.9993 120.0941 119.9066 120.004 119.9994 119.9963 119.9974 120.009 119.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 5 5 8 8 4 4 5 5 7 7 3 3 3 24 24 24 25 25 25 1 1 1 3 3 3 26 26 26 2 2 2 4 4 4 27 27 27 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 5 5 5 28 28 28 29 29 29 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 10 27 4 10 27 40 41 42 40 41 42 43 44 45 43 44 45 6 24 25 6 24 25 6 24 25 1 9 26 1 9 26 1 9 26 11 13 11 13 11 13 12 14 12 14 12 14 2 10 27 2 10 27 2 10 27 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 37 38 39 37 38 39 37 38 39 22 46 22 46 23 47 23 47 22 48 22 48 23 49 23 49 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 51 -61.6798 60.0058 178.2281 175.8122 -62.5022 55.7202 51.2081 -73.7159 169.9436 173.8231 48.8991 -67.4415 -50.8509 -167.413 73.328 -173.4564 69.9816 -49.2775 -61.3331 171.3248 56.9786 61.9385 -65.4035 -179.7497 -179.8714 52.7866 -61.5596 171.5096 -63.9054 55.8671 54.4739 179.0589 -61.1686 -68.5433 56.0416 175.8141 87.7536 -92.272 -151.4017 28.5728 -30.0024 149.972 -174.094 5.8792 65.3973 -114.6294 -59.998 119.9752 -61.5527 177.5216 59.5872 66.4395 -54.4863 -172.4207 178.2035 57.2778 -60.6566 -50.927 -171.2274 70.9625 -178.0238 61.6758 -56.1343 60.1889 -60.1114 -177.9216 176.9208 60.3282 -65.9716 -59.8417 -176.4343 57.2658 57.8236 -58.7691 174.9311 179.9913 -2.6814 0.0192 177.3464 -179.9913 -0.0827 -0.0192 179.8895 179.9933 8.2188 0.0227 -171.7518 -179.9858 0.7002 -0.0152 -179.3292 72.1888 -50.26 -169.2483 -166.7197 70.8315 -48.1569 -51.6001 -174.0489 66.9627 -0.0158 179.3667 -177.5396 1.8429 -0.0191 -178.2491 172.5265 -5.7034 0.0158 -179.8995 -179.9004 0.1843 0.0041 -179.947 179.403 -0.5481 0.014 179.818 -179.3688 0.4351 0.0098 -179.6035 178.2418 -1.3715 -0.014 -179.818 179.9014 0.0974 -0.0021 179.6113 179.9491 -0.4375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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= 19701 NPrTT= 97586 LenC2= 17983 LenP2D= 56501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00275 0.00329 0.00357 0.00423 0.00765 0.00811 0.00850 0.00918 0.01346 0.01691 0.01744 0.02085 0.02150 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02165 0.02249 0.02258 0.02321 0.02392 0.02419 0.02451 0.02473 0.02596 0.02630 0.03403 0.03510 0.03712 0.04178 0.04702 0.04766 0.05107 0.05196 0.05435 0.05524 0.05532 0.05582 0.05693 0.06957 0.06986 0.07121 0.07511 0.07538 0.07609 0.08068 0.08510 0.09668 0.10753 0.12274 0.13346 0.14894 0.15670 0.15799 0.15963 0.15984 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16012 0.16016 0.16044 0.16090 0.16148 0.17291 0.17902 0.18623 0.19158 0.19161 0.20111 0.21387 0.21478 0.21990 0.22005 0.22014 0.22032 0.22683 0.23224 0.23454 0.23824 0.24843 0.26243 0.26828 0.27426 0.27922 0.28938 0.29282 0.29757 0.31252 0.32336 0.33743 0.33921 0.33981 0.34020 0.34046 0.34068 0.34114 0.34176 0.34193 0.34200 0.34258 0.34288 0.34296 0.34377 0.34458 0.34564 0.34911 0.35138 0.35234 0.35253 0.35260 0.35270 0.35272 0.35275 0.35587 0.35723 0.35997 0.36380 0.36600 0.37225 0.39156 0.40466 0.42521 0.42570 0.43760 0.44413 0.46356 0.46395 0.46487 0.46957 0.49139 0.51597 0.52443 0.53143 RFO step: Lambda=-4.98070857D-07. 1 2 3 0.00128794 0.00000148 0.00000000 0.00000078 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.65584 2.81135 2.78860 2.78866 3.00215 2.96080 2.94123 2.95285 2.94306 2.09060 2.08534 2.90625 2.08300 2.94715 2.09626 2.68661 2.67525 2.68930 2.68272 2.91431 2.09367 2.08750 2.08979 2.08863 2.08900 2.66703 2.07270 2.66454 2.06627 2.67109 2.06230 2.67318 2.06745 2.08530 2.09255 2.08829 2.08236 2.11164 2.08831 2.09001 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0.00019 0.00018 0.00023 0.00018 0.00017 0.00021 -0.00010 -0.00007 -0.00009 -0.00006 -0.00008 -0.00008 0.00000 0.00000 0.00002 -0.00005 0.00032 0.00025 -0.00006 -0.00004 0.00001 0.00003 -0.00013 0.00014 -0.00017 0.00010 -0.00002 0.00002 -0.00002 0.00003 0.00017 -0.00009 0.00024 -0.00003 0.00009 0.00005 0.00007 0.00003 3.65568 2.81140 2.78860 2.78870 3.00201 2.96063 2.94110 2.95259 2.94299 2.09062 2.08542 2.90631 2.08301 2.94710 2.09628 2.68660 2.67528 2.68924 2.68276 2.91435 2.09375 2.08746 2.08981 2.08862 2.08900 2.66706 2.07272 2.66459 2.06629 2.67112 2.06233 2.67316 2.06752 2.08526 2.09254 2.08831 2.08237 2.11164 2.08832 2.09000 2.08947 2.11473 2.67197 2.07133 2.67194 2.07093 2.66998 2.07154 2.66635 2.07150 2.07114 2.07086 2.02024 1.98489 1.95297 1.86598 1.86880 1.93222 1.97858 1.90861 1.90916 2.09191 1.86957 1.90732 1.91357 1.82178 1.84553 1.95651 1.84373 1.77528 2.02330 1.90090 1.94812 1.99426 1.99416 1.83335 1.89318 1.88029 1.85969 2.05907 2.16833 2.05495 2.07544 2.15961 2.04646 1.98080 1.89118 1.90225 1.90227 1.92824 1.85451 1.93426 1.93759 1.94325 1.87872 1.88041 1.88714 2.12148 2.08247 2.07908 2.12117 2.07934 2.08267 2.11174 2.10176 2.06969 2.11984 2.11191 2.05141 1.93424 1.94176 1.93131 1.88381 1.88842 1.88229 1.92826 1.98151 1.90345 1.89526 1.86852 1.88301 1.91997 1.90613 1.99422 1.88388 1.88286 1.87332 2.09506 2.08936 2.09873 2.10140 2.08526 2.09652 2.10598 2.08334 2.09386 2.10168 2.08493 2.09658 2.07714 2.10306 2.10298 2.07579 2.10408 2.10332 -1.20371 0.99109 3.02270 2.78214 -1.30624 0.72537 0.88529 -1.24864 2.93446 -3.08568 1.06358 -1.03651 -0.87997 -2.94459 1.24058 3.07351 1.00890 -1.08911 -0.70648 -2.89883 1.39277 1.41939 -0.77297 -2.76455 -2.78396 1.30687 -0.68471 3.06183 -1.10267 1.11116 1.00667 3.12536 -0.94400 -1.12864 0.99005 -3.07931 1.24302 -1.85354 -2.98665 0.19999 -0.85164 2.33499 -2.75669 0.44899 1.47497 -1.60254 -0.70137 2.50431 -0.92891 3.10748 1.10085 1.24258 -1.00422 -3.01084 -3.07043 0.96597 -1.04066 -1.17985 2.98793 0.97695 2.92545 0.81003 -1.20094 0.73548 -1.37993 2.89228 2.98344 0.89654 -1.20698 -1.05290 -3.13980 1.03986 0.96713 -1.11977 3.05990 -3.10032 0.06064 -0.00080 -3.12303 3.10322 -0.03652 0.00657 -3.13317 -3.08427 0.05806 -0.00262 3.13971 3.08751 -0.06087 0.00901 -3.13936 1.06779 -1.02826 -3.12044 -3.10622 1.08091 -1.01127 -1.07475 3.11238 1.02020 -0.00476 -3.13759 3.11751 -0.01532 -0.00325 3.13720 3.13761 -0.00512 -0.00688 3.13218 3.13290 -0.01123 -0.00963 3.13433 3.13852 -0.00070 0.00453 -3.13330 3.13730 -0.00052 0.00283 -3.13702 -3.13761 0.00573 0.00119 3.13901 -3.13786 -0.00003 0.00348 -3.13985 -3.14050 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000030 0.006256 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.262048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 5 6 16 17 4 5 7 8 6 24 25 9 26 10 27 11 13 12 14 15 28 29 30 31 32 18 33 19 34 20 35 21 36 37 38 39 40 41 42 43 44 45 22 46 23 47 22 48 23 49 50 51 1.9346 1.4877 1.4757 1.4757 1.5887 1.5668 1.5564 1.5626 1.5574 1.1063 1.1035 1.5379 1.1023 1.5596 1.1093 1.4217 1.4157 1.4231 1.4196 1.5422 1.1079 1.1047 1.1059 1.1053 1.1054 1.4113 1.0968 1.41 1.0934 1.4135 1.0913 1.4146 1.094 1.1035 1.1073 1.1051 1.1019 1.1174 1.1051 1.106 1.1057 1.1191 1.4139 1.0961 1.4139 1.0959 1.4129 1.0962 1.4109 1.0962 1.096 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 16 4 4 4 5 5 7 3 3 3 6 6 24 1 1 1 3 3 9 2 2 2 4 4 10 3 3 11 3 3 12 5 5 5 15 15 28 6 6 6 30 30 31 7 7 18 8 8 19 7 7 20 8 8 21 9 9 9 37 37 38 2 2 2 40 40 41 2 2 2 43 43 44 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 16 17 17 5 7 8 7 8 8 6 24 25 24 25 25 3 9 26 9 26 26 4 10 27 10 27 27 11 13 13 12 14 14 15 28 29 28 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 46 23 47 47 22 48 48 23 49 49 20 50 50 21 51 51 115.7497 113.7218 111.9004 106.8988 107.0601 110.7316 113.3731 109.3603 109.3777 119.8642 107.129 109.2816 109.6384 104.3592 105.7445 112.1204 105.6045 101.7121 115.9376 108.9191 111.617 114.2762 114.2523 105.0398 108.471 107.7273 106.5512 117.9693 124.243 117.7387 118.8998 123.7532 117.2501 113.4715 108.3799 108.9825 109.0077 110.4759 106.2504 110.8192 111.0185 111.343 107.6419 107.7396 108.1255 121.5522 119.3169 119.1218 121.5358 119.1349 119.3293 120.9943 120.4225 118.5831 121.4594 121.0097 117.5299 110.8207 111.2576 110.6593 107.934 108.1972 107.846 110.4856 113.5321 109.0597 108.5865 107.057 107.889 110.0102 109.2132 114.2605 107.9368 107.8793 107.3314 120.0375 119.714 120.2466 120.4008 119.4789 120.1202 120.664 119.3675 119.9684 120.4173 119.4581 120.1245 119.0116 120.4962 120.4919 118.9342 120.5544 120.5113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 5 5 8 8 4 4 5 5 7 7 3 3 3 24 24 24 25 25 25 1 1 1 3 3 3 26 26 26 2 2 2 4 4 4 27 27 27 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 5 5 5 28 28 28 29 29 29 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 10 27 4 10 27 40 41 42 40 41 42 43 44 45 43 44 45 6 24 25 6 24 25 6 24 25 1 9 26 1 9 26 1 9 26 11 13 11 13 11 13 12 14 12 14 12 14 2 10 27 2 10 27 2 10 27 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 37 38 39 37 38 39 37 38 39 22 46 22 46 23 47 23 47 22 48 22 48 23 49 23 49 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 -68.9738 56.7863 173.1828 159.3989 -74.841 41.5555 50.704 -71.5592 168.1145 -176.8194 60.9174 -59.4089 -50.4302 -168.7243 71.0709 176.0905 57.7964 -62.4084 -40.4421 -166.0685 79.8126 81.3565 -44.2698 -158.3888 -159.4836 74.89 -39.229 175.4749 -63.1529 63.7004 57.7439 179.116 -54.0307 -64.5985 56.7736 -176.373 71.2269 -106.166 -171.136 11.4711 -48.8032 133.8039 -157.9532 25.7289 84.5026 -91.8152 -40.201 143.4812 -53.2185 178.0457 63.0787 71.2181 -57.5177 -172.4847 -175.9053 55.3589 -59.6081 -67.4584 171.314 56.0918 167.7496 46.522 -68.7002 42.2591 -78.9685 165.8092 170.938 51.3703 -69.1572 -60.3128 -179.8805 59.592 55.4198 -64.1479 175.3245 -177.6273 3.4827 -0.0622 -178.9522 177.7888 -2.0877 0.3904 -179.4861 -176.7126 3.3339 -0.156 179.8905 176.8924 -3.4921 0.5184 -179.8661 61.1409 -58.9535 -178.8291 -177.9844 61.9213 -57.9543 -61.5889 178.3168 58.4411 -0.2667 -179.7664 178.6254 -0.8743 -0.1817 179.753 179.7718 -0.2936 -0.3949 179.4636 179.4838 -0.6577 -0.5482 179.5866 179.8235 -0.0417 0.2668 -179.5328 179.7638 -0.0358 0.1635 -179.7392 -179.7707 0.3266 0.058 179.8576 -179.7996 0.0 0.1942 -179.9031 -179.9415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.6843999999998 AuxInfo=1/0/N:15,10,16,17,9,22,23,18,20,19,21,11,13,12,14,4,6,7,8,5,3,1,2/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3/rA:51ClNCCCCC3C3CCC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s5;s6;s7;s8;s7;s8;s9;s2;s2;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s5;s6;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084984 0.2062749 0.1916119 -9.90327 -9.89809 -9.89598 -9.89542 -9.89405 -9.89367 -9.89271 -9.89161 -9.88902 -9.88771 -9.88328 -9.88266 -9.88089 -9.88059 -9.87931 -9.87877 -9.87829 -9.87633 -9.15670 -6.98184 -6.96869 -6.96860 -0.85141 -0.80367 -0.77972 -0.77262 -0.72499 -0.69223 -0.69141 -0.67778 -0.66919 -0.66398 -0.64020 -0.63540 -0.60652 -0.58981 -0.56792 -0.54347 -0.54213 -0.52843 -0.51978 -0.50772 -0.48744 -0.46513 -0.44972 -0.44225 -0.42681 -0.41453 -0.40931 -0.40602 -0.40285 -0.39470 -0.38812 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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 -1.3738 -2.0372 2.4426 3.4647 -139.1121 -140.8384 -147.1945 3.4306 3.2981 0.2165 3.2696 1.5433 -4.8128 3.4306 3.2981 0.2165 0.0621 47.4800 69.7770 -4.7937 28.8847 15.6179 -0.6158 14.8664 13.1465 -3.4373 -4676.9103 -2680.2162 -2148.7965 99.9597 186.2590 -47.1633 -19.8830 168.6269 -54.8880 -1205.5952 -1102.5630 -829.3072 -35.3510 39.0494 1.8961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6843999999998 AuxInfo=1/0/N:15,10,16,17,9,22,23,18,20,19,21,11,13,12,14,4,6,7,8,5,3,1,2/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3/rA:51ClNCCCCC3C3CCC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s5;s6;s7;s8;s7;s8;s9;s2;s2;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s5;s6;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852837 0.2125730 0.1789303 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= 286 286 286 286 288 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 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= 19701 NPrTT= 97586 LenC2= 17903 LenP2D= 55992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.14D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1329.98920358343 -1330.14603294675 -0.156829363318 -1330.44003131922 -0.293998372470 -1330.43685283684 0.003178482374 -1330.45750286937 -0.020650032524 -1330.45969349117 -0.002190621796 -1330.45974147582 -0.000047984655 -1330.45975083363 -0.000009357812 -1330.46003478905 -0.000283955418 -1330.46004342936 -0.000008640311 -1330.46004047439 0.000002954967 -1330.46004435661 -0.000003882219 -1330.46004438253 -0.000000025920 -1330.46004438385 -0.000000001320 -1330.46004438408 -0.000000000230 -1330.46004438410 -0.000000000022 -1330.46004438412 -0.000000000016 -1330.46004438 17 1.326141700256e+03 -7.605483959023e+03 2.703640899311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. -5.40494302e-01 -8.01512670e-01 9.60987013e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004474815 0.013140304 -0.029933751 -0.004421250 -0.002345717 0.002527787 -0.002469593 -0.000084960 0.008288513 0.006241427 -0.015500636 -0.015097739 -0.009286221 -0.014465068 0.034930053 0.009299844 0.004308998 0.010891453 0.065028535 -0.063845258 0.001629098 -0.091869743 -0.039588516 -0.024149778 0.001727504 0.006745678 -0.000853452 0.019239185 -0.024167882 0.009674226 -0.007315442 0.036445399 0.014785191 0.035475017 0.038624583 -0.012007010 -0.033683202 0.013322366 -0.028441970 0.035568000 -0.002834593 0.038019040 0.001442079 -0.005448940 -0.000749232 -0.019202559 0.018237276 -0.002991348 -0.006606352 0.012224430 -0.015747189 -0.002484302 0.016293000 0.007027736 0.009834614 0.008243285 -0.006675763 -0.009445593 -0.000387577 -0.012005299 0.010493047 -0.000729109 0.012906986 -0.007604231 0.011356538 -0.001846040 0.014198302 0.002999922 0.005584259 0.000578479 0.006416385 0.000156127 0.003910545 -0.004731875 0.002702721 -0.007504360 0.000214740 -0.002454498 -0.002284106 -0.003729994 -0.007616228 -0.005106200 -0.001686450 0.007298568 0.003919100 0.005444274 0.004273205 0.004673638 -0.006218192 0.003141912 -0.006544796 0.000433687 -0.002322443 -0.001302798 0.005582804 0.002305188 0.008488006 -0.004364115 0.002087498 -0.007802788 -0.003979375 -0.004545481 0.004199395 -0.006549701 -0.000371338 -0.009408319 -0.004063599 -0.001561854 0.000733546 0.004037376 -0.004227634 -0.005707568 -0.002154681 -0.005047647 0.002632817 -0.006592522 0.002081674 0.008309703 -0.001819041 -0.003761025 -0.005476084 -0.005880576 0.009985137 -0.002662317 0.005056987 -0.004000100 0.003517812 -0.005464954 -0.002382070 -0.004522262 0.005803298 -0.002454969 -0.005949862 -0.005689956 0.009827261 0.000459788 0.006590619 0.003126293 0.004168206 0.003777270 -0.003972810 -0.005149971 -0.000129091 -0.005062187 0.002921310 -0.000999095 0.006578279 -0.004010767 0.005783646 -0.001813000 0.006285971 0.002368603 0.002263649 0.091869743 0.015624247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.52117658656 -1330.52115785930 0.000018727258 -1330.52115854272 -0.000000683415 -1330.52071355659 0.000444986131 -1330.52072000739 -0.000006450798 -1330.52071695618 0.000003051205 -1330.52072062339 -0.000003667214 -1330.52072070814 -0.000000084747 -1330.52072070984 -0.000000001700 -1330.52072071011 -0.000000000266 -1330.52072071017 -0.000000000064 -1330.52072071 11 1.324426320916e+03 -7.516155522121e+03 2.659868943660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.667742 -13.987320 -9.955236 -9.935950 -9.934225 -9.912070 -9.911989 -9.907918 -9.902301 -9.902045 -9.901658 -9.900875 -9.900805 -9.900792 -9.898345 -9.897712 -9.897395 -9.895857 -9.894176 -9.893810 -9.892528 -9.886981 -9.883086 -9.146719 -6.971809 -6.959210 -6.959026 -0.835616 -0.791658 -0.765041 -0.758522 -0.722916 -0.693737 -0.687181 -0.669111 -0.665859 -0.662187 -0.641014 -0.633957 -0.605079 -0.587553 -0.571360 -0.543772 -0.537961 -0.529696 -0.521810 -0.505526 -0.485246 -0.461769 -0.449053 -0.439790 -0.423602 -0.414943 -0.407853 -0.401174 -0.399634 -0.392622 -0.388015 -0.384003 -0.376014 -0.372190 -0.368873 -0.363083 -0.361864 -0.354200 -0.348673 -0.335065 -0.333608 -0.331724 -0.323812 -0.320792 -0.319319 -0.313584 -0.305886 -0.305096 -0.303954 -0.298843 -0.294072 -0.291474 -0.286833 -0.279400 -0.275996 -0.240091 -0.237285 -0.221455 -0.218697 -0.213325 -0.204950 -0.156724 -0.036404 -0.034681 -0.030610 -0.022386 -0.021621 0.052726 0.079410 0.084589 0.087016 0.094572 0.098105 0.100071 0.101328 0.109621 0.115241 0.118150 0.124783 0.126860 0.130527 0.132787 0.137625 0.140008 0.143208 0.144646 0.147651 0.151126 0.159997 0.161681 0.166503 0.167959 0.171268 0.177161 0.185579 0.186252 0.188886 0.190392 0.195546 0.198957 0.206979 0.209265 0.215376 0.220844 0.222500 0.226142 0.232474 0.237943 0.244683 0.249838 0.253448 0.256910 0.263693 0.270004 0.271999 0.275695 0.282490 0.287546 0.291634 0.294222 0.301132 0.310509 0.317239 0.326606 0.328715 0.336538 0.342375 0.345438 0.351926 0.358383 0.362590 0.367044 0.367354 0.375725 0.377875 0.379036 0.382370 0.385750 0.390711 0.400585 0.403568 0.412011 0.412966 0.419141 0.422567 0.427614 0.429841 0.437141 0.440934 0.451598 0.457643 0.463622 0.467621 0.474047 0.490110 0.497462 0.506897 0.510508 0.514459 0.519240 0.530086 0.538918 0.558840 0.569364 0.576474 0.591117 0.599664 0.604020 0.618848 0.629805 0.636047 0.644708 0.656504 0.664652 0.672185 0.673713 0.689389 0.702806 0.704034 0.722303 0.737739 0.764426 0.774299 0.801043 0.807194 0.819057 0.826243 0.847781 0.887713 0.900957 0.908886 0.914000 0.920656 0.924077 0.941440 0.946276 0.957798 0.965542 0.983443 0.995752 1.006576 1.013241 1.018101 1.030246 1.042849 1.049801 1.054629 1.065242 1.076978 1.091764 1.096291 1.106467 1.111705 1.128113 1.133760 1.143527 1.155382 1.168816 1.177594 1.182360 1.189691 1.199472 1.211997 1.225840 1.236312 1.248554 1.288169 1.300895 1.315356 1.339811 1.345366 1.377555 1.388322 1.415915 1.452960 1.479018 1.528240 1.534269 1.561918 1.570306 5.963470 5.968294 6.008156 8.823689 22.326835 22.403654 22.504672 22.544187 22.563666 22.574473 22.581384 22.592763 22.599584 22.617467 22.633523 22.656157 22.660574 22.674772 22.697091 22.702018 22.706195 22.729385 22.784304 22.797989 22.801895 31.544746 217.714379 137.016943 22.049693 15.958222 15.958177 15.959662 15.957677 15.954925 15.954489 15.955755 15.957234 15.955263 15.954968 15.955278 15.956966 15.955395 15.955461 15.955974 15.955428 15.953948 15.953875 15.953839 15.956171 15.957144 21.398098 20.480287 20.496362 20.496745 1.709583 1.500657 1.496640 1.755189 1.824808 1.459941 1.985881 1.609696 1.619582 1.636740 1.550433 1.417747 1.594928 1.450083 1.429071 1.397188 1.461991 1.498348 1.463508 1.410221 1.326060 0.987994 1.107295 1.066194 1.139966 1.211320 1.248419 1.251011 1.013521 1.291237 1.305406 1.165066 1.246350 1.252023 1.182319 1.174231 1.179516 1.092290 1.116105 1.263747 1.171865 1.214165 1.287904 1.128294 1.138002 1.222758 1.197552 1.323044 1.266600 1.305195 1.277808 1.316564 1.426579 1.475449 1.530836 2.131207 2.087200 1.214685 1.272586 1.330379 1.267395 1.720810 1.391719 1.390820 1.537729 1.755750 2.004033 1.081615 1.190224 1.185002 1.113941 1.439494 1.511769 1.372055 1.356622 1.241812 1.308870 1.162469 1.307088 1.221889 1.138625 1.266858 1.157373 1.114917 1.151993 1.123333 1.119858 1.222805 1.273222 1.165679 1.335295 1.184567 1.198241 1.210565 1.041470 1.399379 1.261628 1.524025 1.305639 1.336673 1.327787 1.417339 1.368179 1.201287 1.301928 1.545904 1.201008 1.421941 1.271608 1.331048 1.305494 1.325225 1.320961 1.381983 1.376724 1.260740 1.622823 1.451312 1.430173 1.394044 1.437269 1.401891 1.444550 1.586939 1.491949 1.775062 1.615400 1.548794 1.609944 2.071620 1.712174 1.854501 1.923562 1.950965 1.672354 1.893572 1.819951 1.665322 1.770546 1.994443 2.178515 1.888844 2.114936 1.846468 2.033507 2.191624 1.727904 1.773931 1.973192 2.229127 1.857653 1.934699 2.304635 2.164310 1.891126 2.000501 2.170948 2.140084 2.252583 2.151633 2.038148 1.737747 2.087783 2.058055 2.129721 2.574812 2.248563 2.136294 2.194231 2.993366 3.208592 1.831559 2.116509 2.168843 1.984435 2.206019 2.183531 2.191030 2.271658 2.774495 2.682175 2.417583 2.538105 2.912915 2.760335 2.540134 2.821408 2.612138 2.797699 2.801410 3.007963 2.915272 2.879429 2.921839 2.978937 2.793718 2.867890 2.887261 2.946065 2.988804 3.029837 2.961554 2.881281 2.723632 2.766588 2.973887 3.029623 2.945475 2.709003 2.899238 2.810681 2.757162 2.804274 2.700714 2.683051 2.750621 2.933384 2.652333 2.781444 2.820053 2.645507 2.691706 2.846303 2.770888 2.673255 2.717082 2.773343 2.968122 2.727146 2.834185 2.899917 3.043819 2.849670 3.066927 2.821282 3.094586 3.914414 3.139439 3.035687 3.223589 16.573144 16.521838 16.513625 34.832720 57.406832 57.405752 57.403454 57.406447 57.407228 57.406324 57.408266 57.402347 57.403702 57.397639 57.392955 57.386951 57.398413 57.392478 57.398186 57.391427 57.400277 57.395797 57.403393 57.381239 57.385695 80.071460 561.886825 1.324426320916D+03 PT15589S 2017-05-11T01:30:08.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74381 1.22405 0.97419 1.01071 1.08043 0.93087 1.80047 1.79881 1.78939 0.22754 0.22756 0.22861 0.89397 0.87368 0.75110 0.90006 0.86549 0.69646 1.15940 0.83081 0.83628 0.74261 0.92904 0.98146 1.11160 0.07493 0.12166 0.26663 1.17441 0.81363 0.70961 0.67151 0.86099 0.85721 0.83165 -0.07742 0.00632 -0.13195 1.17428 0.81394 0.71677 0.71600 0.87518 0.90650 0.87734 0.13448 0.19976 0.16228 1.17449 0.81382 0.71862 0.82064 0.91910 0.85660 0.77361 0.24025 0.15797 0.10870 1.17434 0.81396 0.72857 0.57375 0.84409 0.85707 0.89804 0.01198 0.04847 0.13626 1.17429 0.81370 0.75333 0.36917 0.87104 0.89562 0.86866 -0.04089 -0.15304 -0.03263 1.17430 0.81369 0.75156 0.37714 0.87906 0.83626 0.91907 -0.02579 0.08211 -0.18654 1.17425 0.81416 0.72385 0.60055 0.91166 0.86794 0.89561 0.18854 0.07851 0.10823 1.17418 0.81424 0.72176 0.70271 0.92456 0.91333 0.89549 0.23237 0.23216 0.17245 1.17426 0.81393 0.74825 0.53399 0.87901 0.91943 0.87360 0.18693 0.04547 0.28612 1.17428 0.81389 0.75308 0.51043 0.90876 0.82738 0.93123 0.03200 0.15794 0.23261 1.17432 0.81381 0.75856 0.50541 0.86242 0.92738 0.85849 0.07294 0.12327 0.20209 1.17426 0.81394 0.74808 0.53959 0.91032 0.83792 0.92709 0.04128 0.23120 0.17385 1.17421 0.81432 0.72424 0.68490 0.92636 0.90478 0.89245 0.22293 0.19048 0.16122 1.17419 0.81423 0.72891 0.70880 0.95601 0.89076 0.86617 0.24368 0.16375 0.15679 1.17424 0.81426 0.73523 0.67994 0.84007 0.92362 0.93860 0.12647 0.21545 0.20979 1.17435 0.81407 0.75091 0.52572 0.85702 0.92238 0.85365 0.08339 0.16241 0.12740 1.17437 0.81405 0.75409 0.53803 0.90633 0.81743 0.90232 0.09851 0.22243 0.06615 1.17435 0.81405 0.75068 0.53362 0.86666 0.91042 0.85758 0.20377 -0.00767 0.19505 1.17437 0.81402 0.75145 0.53966 0.89893 0.81313 0.91532 0.06966 0.16413 0.16400 1.17437 0.81411 0.75329 0.52547 0.86348 0.91741 0.84793 0.15251 0.10686 0.11337 1.17437 0.81410 0.75436 0.52365 0.90863 0.81908 0.90142 0.16106 0.17348 0.01774 0.51776 0.25676 0.51994 0.27751 0.52157 0.20445 0.52553 0.24981 0.51860 0.27816 0.51568 0.23100 0.51412 0.26898 0.51644 0.24342 0.51570 0.24788 0.52170 0.19652 0.51758 0.19620 0.52680 0.22912 0.52588 0.20428 0.51239 0.24666 0.51542 0.27412 0.51539 0.26844 0.51998 0.21795 0.51949 0.27686 0.51552 0.23641 0.51752 0.26120 0.51671 0.24437 0.51901 0.27988 0.52247 0.25358 0.52187 0.24615 0.52288 0.25418 0.52259 0.25039 0.52164 0.25281 0.52105 0.25012 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 Cl N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.017207 -0.054432 0.284044 -0.576518 -0.583801 -0.086524 0.480735 0.379149 -0.363287 -0.783252 -0.460974 -0.341599 -0.298673 -0.397524 -0.695889 -0.703289 -0.657670 -0.271308 -0.293706 -0.298517 -0.304649 -0.268804 -0.247888 0.225483 0.202546 0.273989 0.224661 0.203233 0.253326 0.216894 0.240144 0.236423 0.281776 0.286221 0.244082 0.269841 0.240945 0.210468 0.216169 0.262077 0.203651 0.248067 0.221288 0.238920 0.201112 0.223953 0.231980 0.222943 0.227020 0.225544 0.228828 0.00000 -9.91207 -9.91199 -9.90792 -9.90230 -9.90205 -9.90166 -9.90088 -9.90081 -9.90079 -9.89835 -9.89771 -9.89740 -9.89586 -9.89418 -9.89381 -9.89253 -9.88698 -9.88309 -9.14672 -6.97181 -6.95921 -6.95903 -0.83562 -0.79166 -0.76504 -0.75852 -0.72292 -0.69374 -0.68718 -0.66911 -0.66586 -0.66219 -0.64101 -0.63396 -0.60508 -0.58755 -0.57136 -0.54377 -0.53796 -0.52970 -0.52181 -0.50553 -0.48525 -0.46177 -0.44905 -0.43979 -0.42360 -0.41494 -0.40785 -0.40117 -0.39963 -0.39262 -0.38801 -0.38400 -0.37601 -0.37219 -0.36887 -0.36308 -0.36186 -0.35420 -0.34867 -0.33507 -0.33361 -0.33172 -0.32381 -0.32079 -0.31932 -0.31358 -0.30589 -0.30510 -0.30395 -0.29884 -0.29407 -0.29147 -0.28683 -0.27940 -0.27600 -0.24009 -0.23728 -0.22146 -0.21870 -0.21332 -0.20495 -0.15672 -0.03640 -0.03468 -0.03061 -0.02239 -0.02162 0.05273 0.07941 0.08459 0.08702 0.09457 0.09811 0.10007 0.10133 0.10962 0.11524 0.11815 0.12478 0.12686 0.13053 0.13279 0.13762 0.14001 0.14321 0.14465 0.14765 0.15113 0.16000 0.16168 0.16650 0.16796 0.17127 0.17716 0.18558 0.18625 0.18889 0.19039 0.19555 0.19896 0.20698 0.20927 0.21538 0.22084 0.22250 0.22614 0.23247 0.23794 0.24468 0.24984 0.25345 0.25691 0.26369 0.27000 0.27200 0.27569 0.28249 0.28755 0.29163 0.29422 0.30113 0.31051 0.31724 0.32661 0.32872 0.33654 0.34238 0.34544 0.35193 0.35838 0.36259 0.36704 0.36735 0.37572 0.37788 0.37904 0.38237 0.38575 0.39071 0.40059 0.40357 0.41201 0.41297 0.41914 0.42257 0.42761 0.42984 0.43714 0.44093 0.45160 0.45764 0.46362 0.46762 0.47405 0.49011 0.49746 0.50690 0.51051 0.51446 0.51924 0.53009 0.53892 0.55884 0.56936 0.57647 0.59112 0.59966 0.60402 0.61885 0.62981 0.63605 0.64471 0.65650 0.66465 0.67218 0.67371 0.68939 0.70281 0.70403 0.72230 0.73774 0.76443 0.77430 0.80104 0.80719 0.81906 0.82624 0.84778 0.88771 0.90096 0.90889 0.91400 0.92066 0.92408 0.94144 0.94628 0.95780 0.96554 0.98344 0.99575 1.00658 1.01324 1.01810 1.03025 1.04285 1.04980 1.05463 1.06524 1.07698 1.09176 1.09629 1.10647 1.11171 1.12811 1.13376 1.14353 1.15538 1.16882 1.17759 1.18236 1.18969 1.19947 1.21200 1.22584 1.23631 1.24855 1.28817 1.30089 1.31536 1.33981 1.34537 1.37756 1.38832 1.41591 1.45296 1.47902 1.52824 1.53427 1.56192 1.57031 5.96347 5.96829 6.00816 8.82369 22.32684 22.40365 22.50467 22.54419 22.56367 22.57447 22.58138 22.59276 22.59958 22.61747 22.63352 22.65616 22.66057 22.67477 22.69709 22.70202 22.70620 22.72938 22.78430 22.79799 22.80190 31.54475 217.71438 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74383 1.22403 0.97441 1.01098 1.08027 0.93163 1.79966 1.79985 1.78800 0.22806 0.22786 0.22919 0.87840 0.88213 0.72735 0.91505 0.92670 0.71385 1.15935 0.83097 0.82524 0.74758 0.96303 0.95956 1.09695 0.13560 0.11061 0.28571 1.17437 0.81366 0.71373 0.64691 0.85928 0.86265 0.84783 -0.08517 -0.02264 -0.11936 1.17431 0.81397 0.71729 0.70395 0.88113 0.90639 0.86216 0.15097 0.18341 0.16513 1.17460 0.81373 0.72336 0.84856 0.91663 0.85989 0.72485 0.24772 0.13015 0.10454 1.17440 0.81403 0.72857 0.57465 0.82296 0.88007 0.86780 0.00176 0.08695 0.05095 1.17441 0.81380 0.74999 0.45124 0.82570 0.87152 0.87660 0.06366 -0.10231 -0.11830 1.17441 0.81383 0.74715 0.45640 0.87315 0.84698 0.85217 -0.06724 -0.00102 -0.06540 1.17427 0.81417 0.72209 0.62814 0.91717 0.85210 0.89746 0.19979 0.03722 0.12676 1.17424 0.81426 0.72184 0.71402 0.91549 0.91310 0.87833 0.22639 0.23069 0.16472 1.17436 0.81398 0.74879 0.55203 0.84199 0.89486 0.88444 0.19158 0.04470 0.25668 1.17439 0.81395 0.75545 0.54798 0.91324 0.84153 0.85591 0.02377 0.17557 0.23829 1.17438 0.81394 0.75456 0.56129 0.81695 0.91303 0.88379 0.13154 0.10409 0.21053 1.17436 0.81400 0.74928 0.55919 0.90646 0.85494 0.85915 0.05382 0.23511 0.19464 1.17424 0.81432 0.72274 0.69958 0.91323 0.88682 0.90514 0.20924 0.17242 0.19596 1.17427 0.81430 0.73049 0.70696 0.90947 0.86098 0.91166 0.20272 0.13344 0.20314 1.17430 0.81430 0.73442 0.68247 0.88700 0.87801 0.90724 0.17389 0.16725 0.19837 1.17440 0.81412 0.75180 0.54104 0.82563 0.90467 0.87909 0.12948 0.14044 0.10001 1.17440 0.81410 0.75366 0.54010 0.90576 0.85144 0.85147 0.04054 0.19756 0.12467 1.17440 0.81410 0.75186 0.54260 0.83290 0.89140 0.88510 0.21798 0.00982 0.14820 1.17440 0.81410 0.75178 0.54182 0.90317 0.84596 0.85877 0.07356 0.12728 0.17840 1.17441 0.81415 0.75353 0.54555 0.82998 0.90505 0.86910 0.17794 0.13035 0.05496 1.17442 0.81414 0.75451 0.54532 0.91852 0.83944 0.84563 0.14870 0.11698 0.09256 0.51384 0.24633 0.51836 0.28646 0.51295 0.18004 0.52091 0.27287 0.51492 0.27669 0.50994 0.23037 0.50987 0.27663 0.51089 0.26506 0.51097 0.26507 0.51639 0.22836 0.51466 0.21386 0.51884 0.22869 0.52043 0.26709 0.50781 0.25253 0.51057 0.29168 0.51083 0.27187 0.51392 0.23104 0.51138 0.29305 0.51205 0.26149 0.51384 0.27383 0.51252 0.26179 0.50999 0.29944 0.51675 0.26034 0.51645 0.25717 0.51686 0.26131 0.51679 0.26149 0.51628 0.25854 0.51611 0.25669 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 Cl N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.081247 -0.114599 0.308746 -0.558719 -0.544017 -0.002122 0.393699 0.369571 -0.369150 -0.753075 -0.403416 -0.340083 -0.364099 -0.400955 -0.693708 -0.647417 -0.617257 -0.260680 -0.253703 -0.268363 -0.269253 -0.255009 -0.250239 0.239829 0.195178 0.307012 0.206214 0.208386 0.259697 0.213503 0.224046 0.223958 0.255252 0.271486 0.252467 0.212485 0.239667 0.197751 0.217299 0.255042 0.195562 0.226457 0.212330 0.225693 0.190565 0.222912 0.226377 0.221827 0.221727 0.225178 0.227194 0.00000 -6.06259966e-01 -6.25901283e-01 9.58270329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5410 -1.5909 2.4357 3.2921 -139.2723 -138.8050 -149.3994 1.0420 5.6628 -2.5349 3.2199 3.6872 -6.9072 1.0420 5.6628 -2.5349 11.0360 41.6930 49.7738 -11.1060 23.9775 15.7157 -10.6034 12.9494 12.4834 -5.6023 -4578.1994 -3219.7838 -1959.8789 -24.1765 121.3975 -190.4944 41.9607 51.2924 5.4367 -1286.6766 -1085.5346 -871.4968 -43.1268 4.5726 -68.3365 0 -1330.5207207 8.719E-9 1.89E-5 2.3939454,2.7413751,-5.1353204,0.774713,4.2101736,-1.8846322 C01 [X(C21H28Cl1N1)] -0.60626 -0.6259013 0.9582703 @ -0.000074599 0.000091306 0.000072893 0.000016179 0.000026974 -0.000007510 0.000000658 -0.000000456 -0.000006781 0.000009181 -0.000016228 0.000014344 0.000026377 0.000029694 -0.000044673 -0.000000501 -0.000022816 -0.000004264 -0.000015395 -0.000013080 0.000025584 -0.000022460 0.000012526 -0.000052571 0.000047475 0.000018370 -0.000022239 0.000007753 -0.000000857 -0.000016138 0.000001321 -0.000003655 -0.000005507 -0.000027724 -0.000017448 0.000032146 0.000018324 -0.000017129 -0.000014908 0.000002604 -0.000018972 0.000014351 0.000014463 -0.000048850 0.000008399 -0.000010297 -0.000005937 -0.000003453 -0.000020107 0.000007084 -0.000011629 -0.000006755 0.000005236 -0.000004425 0.000020958 0.000000720 0.000017089 0.000002636 0.000014434 -0.000005441 -0.000024319 -0.000011622 0.000011568 -0.000010770 0.000001043 0.000006515 0.000008551 0.000014499 -0.000010071 0.000009032 0.000001902 -0.000010971 0.000054923 0.000007093 0.000017247 -0.000003711 0.000009622 0.000002277 -0.000007256 -0.000007625 0.000001250 -0.000027553 -0.000007509 0.000016982 -0.000008723 -0.000009364 -0.000010027 -0.000007466 -0.000004702 0.000004195 0.000001054 0.000007047 -0.000011629 -0.000000829 -0.000005367 -0.000006561 0.000005604 -0.000002247 -0.000000802 0.000007774 0.000003903 -0.000002675 0.000037829 -0.000019651 -0.000024756 -0.000041334 -0.000022205 0.000009736 -0.000002228 -0.000006335 0.000026121 0.000002222 0.000007668 -0.000003707 0.000002313 -0.000002669 0.000006412 0.000008129 0.000003305 -0.000007583 0.000000605 0.000000603 -0.000011996 -0.000004262 -0.000005462 -0.000000444 0.000006191 0.000006801 0.000001755 0.000000518 0.000004087 -0.000010261 0.000004302 0.000003431 -0.000008659 0.000002310 -0.000004798 0.000006531 -0.000003820 -0.000000970 0.000006523 0.000005660 0.000001560 -0.000001152 -0.000006262 -0.000002402 0.000008265 0.000004331 0.000001469 -0.000001257 -0.000002907 -0.000002023 0.000011908 301.6843999999998 AuxInfo=1/0/N:15,10,16,17,9,22,23,18,20,19,21,11,13,12,14,4,6,7,8,5,3,1,2/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3/rA:51ClNCCCCC3C3CCC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s5;s6;s7;s8;s7;s8;s9;s2;s2;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s5;s6;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000044782 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6843999999998 0 1 AuxInfo=1/0/N:15,10,16,17,9,22,23,18,20,19,21,11,13,12,14,4,6,7,8,5,3,1,2/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3/rA:51ClNCCCCC3C3CCC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s5;s6;s7;s8;s7;s8;s9;s2;s2;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s5;s6;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20228.inp" -scrdir="/scratch/" chk=000044782-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 000044782 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000382 0.000113 0.091263 0.024218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.730942e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.3395036421 294 676 294 89 89 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 C21H28ClN 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 0 301.6843999999998 AuxInfo=1/0/N:15,10,16,17,9,22,23,18,20,19,21,11,13,12,14,4,6,7,8,5,3,1,2/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3/rA:51ClNCCCCC3C3CCC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s5;s6;s7;s8;s7;s8;s9;s2;s2;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s5;s6;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852837 0.2125730 0.1789303 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= 19701 NPrTT= 97586 LenC2= 17903 LenP2D= 55992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.14D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 290 290 290 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1330.10428945487 -1330.24551865550 -0.141229200631 -1330.50982569861 -0.264307043113 -1330.51014267515 -0.000316976539 -1330.52043207649 -0.010289401334 -1330.52078108721 -0.000349010725 -1330.52083557503 -0.000054487819 -1330.52084487828 -0.000009303249 -1330.52084064951 0.000004228766 -1330.52084805563 -0.000007406114 -1330.52084536097 0.000002694660 -1330.52084857810 -0.000003217132 -1330.52084864838 -0.000000070283 -1330.52084865123 -0.000000002850 -1330.52084865149 -0.000000000257 -1330.52084865149 0.000000000005 -1330.52084865150 -0.000000000019 -1330.52084865 17 1.324425601274e+03 -7.516154060220e+03 2.659868106652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 402652376 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= 830000000 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= 1.82D-14 1.00D-09 XBig12= 3.54D+02 7.15D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 7.06D+01 1.50D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.59D-01 4.38D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.84D-05 4.68D-04. 80 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.26D-08 9.95D-06. 5 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.07D-12 6.84D-08. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.25D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 700 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.299 4.248 241.272 18.460 16.586 209.161 415.272 6.501 424.914 49.707 50.169 415.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12767.600S 2017-05-11T02:23:46.000+02:00 -100.66776 -13.98732 -9.95524 -9.93596 -9.93422 -9.91208 -9.91199 -9.90793 -9.90232 -9.90204 -9.90166 -9.90087 -9.90080 -9.90079 -9.89835 -9.89773 -9.89742 -9.89586 -9.89420 -9.89382 -9.89253 -9.88698 -9.88308 -9.14673 -6.97182 -6.95923 -6.95904 -0.83562 -0.79166 -0.76505 -0.75853 -0.72293 -0.69374 -0.68718 -0.66911 -0.66586 -0.66219 -0.64102 -0.63397 -0.60508 -0.58756 -0.57136 -0.54377 -0.53796 -0.52970 -0.52181 -0.50553 -0.48525 -0.46179 -0.44907 -0.43980 -0.42360 -0.41495 -0.40786 -0.40118 -0.39964 -0.39262 -0.38802 -0.38401 -0.37602 -0.37219 -0.36887 -0.36308 -0.36186 -0.35421 -0.34868 -0.33507 -0.33362 -0.33173 -0.32382 -0.32080 -0.31932 -0.31359 -0.30589 -0.30510 -0.30396 -0.29884 -0.29407 -0.29147 -0.28684 -0.27940 -0.27600 -0.24011 -0.23728 -0.22146 -0.21869 -0.21333 -0.20495 -0.15673 -0.03641 -0.03469 -0.03061 -0.02239 -0.02162 0.05273 0.07940 0.08458 0.08701 0.09456 0.09810 0.10006 0.10131 0.10960 0.11523 0.11814 0.12478 0.12686 0.13051 0.13278 0.13762 0.14001 0.14321 0.14464 0.14765 0.15112 0.16000 0.16167 0.16649 0.16795 0.17127 0.17715 0.18557 0.18625 0.18888 0.19038 0.19554 0.19895 0.20698 0.20926 0.21536 0.22085 0.22248 0.22614 0.23245 0.23794 0.24468 0.24982 0.25344 0.25689 0.26368 0.26998 0.27197 0.27569 0.28247 0.28753 0.29162 0.29422 0.30111 0.31050 0.31723 0.32659 0.32869 0.33654 0.34236 0.34543 0.35189 0.35838 0.36257 0.36701 0.36732 0.37571 0.37787 0.37903 0.38236 0.38574 0.39069 0.40056 0.40357 0.41197 0.41296 0.41912 0.42257 0.42761 0.42982 0.43712 0.44093 0.45159 0.45763 0.46357 0.46761 0.47405 0.49011 0.49745 0.50689 0.51050 0.51445 0.51920 0.53008 0.53889 0.55884 0.56936 0.57643 0.59111 0.59961 0.60401 0.61881 0.62982 0.63606 0.64471 0.65650 0.66466 0.67222 0.67370 0.68937 0.70279 0.70402 0.72230 0.73772 0.76442 0.77431 0.80105 0.80717 0.81904 0.82620 0.84780 0.88765 0.90095 0.90889 0.91400 0.92065 0.92408 0.94143 0.94628 0.95780 0.96553 0.98345 0.99575 1.00658 1.01325 1.01809 1.03023 1.04284 1.04975 1.05462 1.06523 1.07696 1.09174 1.09628 1.10647 1.11171 1.12808 1.13376 1.14351 1.15536 1.16881 1.17759 1.18236 1.18969 1.19946 1.21198 1.22583 1.23630 1.24856 1.28816 1.30090 1.31534 1.33981 1.34537 1.37757 1.38832 1.41590 1.45294 1.47902 1.52826 1.53429 1.56191 1.57029 5.96344 5.96831 6.00815 8.82366 22.32683 22.40365 22.50467 22.54418 22.56366 22.57446 22.58137 22.59275 22.59958 22.61747 22.63352 22.65616 22.66056 22.67477 22.69709 22.70202 22.70619 22.72937 22.78430 22.79798 22.80188 31.54475 217.71436 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 Cl N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.081308 -0.114228 0.308610 -0.558928 -0.543833 -0.002187 0.393829 0.369214 -0.368990 -0.752844 -0.403623 -0.340110 -0.364107 -0.400819 -0.693769 -0.647510 -0.617675 -0.260713 -0.253592 -0.268447 -0.269287 -0.254944 -0.250256 0.239906 0.195286 0.307065 0.206245 0.208382 0.259706 0.213463 0.223965 0.223894 0.255346 0.271532 0.252416 0.212423 0.239688 0.197761 0.217300 0.255064 0.195571 0.226465 0.212423 0.225763 0.190636 0.222941 0.226356 0.221852 0.221707 0.225150 0.227207 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 Cl N C C C C C C C C C C C C C C C C C C C C C -0.081308 -0.114228 0.308610 -0.123735 -0.236768 0.204058 0.393829 0.369214 0.099099 -0.091523 -0.148277 -0.068579 -0.111691 -0.188396 -0.039021 0.029591 0.011148 -0.037772 -0.027235 -0.046595 -0.047580 -0.029793 -0.023049 0.00000 7.20763318e-01 -5.50218629e-01 -9.25494370e-01 2.55298874e+02 4.24759278e+00 2.41271587e+02 1.84596187e+01 1.65859437e+01 2.09160789e+02 -9.3883 -0.0018 -0.0016 -0.0015 5.7174 10.4384 36.5810 42.8539 58.5282 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 36.5562 42.8059 58.4651 65.0418 73.0993 77.5284 85.8404 99.2688 112.2847 121.6631 143.6350 168.0097 178.6807 203.3897 210.7452 228.7447 233.8242 244.7501 250.4028 256.1058 265.0652 274.3744 282.3723 293.9175 319.1899 337.4635 394.2641 398.6465 403.4912 409.3762 465.4293 482.7153 505.3734 511.5495 574.3262 583.6119 617.2935 617.5693 628.1376 654.9162 702.9263 704.4037 712.4689 722.7027 767.2338 780.6270 794.9258 817.2047 847.2835 851.2886 875.7551 902.8872 919.0236 922.2735 932.6266 956.5462 973.7557 977.4535 988.7039 990.0593 992.4720 994.3355 995.6469 1015.7811 1027.2938 1034.5767 1039.3574 1040.7999 1050.0025 1072.9316 1082.0094 1086.6652 1094.7524 1104.7987 1121.4522 1133.5608 1147.9888 1156.7448 1163.8357 1172.7453 1174.3923 1199.6887 1204.6827 1209.5562 1236.5378 1259.2195 1276.5890 1279.6800 1296.4672 1314.7683 1327.1528 1330.6760 1339.9569 1355.6849 1369.5075 1374.4056 1375.6417 1378.4399 1389.1437 1420.7297 1430.0981 1434.6282 1441.4759 1453.1711 1457.7737 1459.9634 1465.6312 1470.5955 1472.5995 1478.1372 1483.4216 1485.1531 1486.2713 1486.3960 1491.9082 1585.0255 1589.4756 1608.3692 1610.5434 2859.9879 2881.1665 2973.9236 2975.8732 2976.9762 2990.5291 3004.0746 3004.7120 3027.1486 3046.9755 3060.9734 3061.3257 3063.2584 3073.0372 3074.7584 3077.2224 3090.6224 3093.3899 3114.4126 3120.5264 3123.7090 3130.9328 3137.0367 3145.9400 3156.0676 3157.5016 3170.7399 3183.4935 3.4057 4.3380 4.1755 3.8063 2.9435 3.8952 3.8689 3.6667 4.6037 2.9656 2.3547 2.9965 1.1809 1.7712 2.5778 1.2531 1.2714 3.4494 2.4549 3.5968 2.4536 3.2442 3.1722 3.9115 3.2464 2.6394 3.1891 2.3560 2.7600 2.8488 3.2145 3.2332 3.2843 2.5712 3.4826 3.9592 6.3019 6.1849 4.5181 3.6552 1.8569 1.5599 2.7587 3.1011 2.2225 2.1027 1.4645 2.2539 1.2577 1.2562 2.0465 1.9531 1.5365 1.5404 1.8715 2.4831 1.3945 1.3822 1.6166 4.2877 3.5241 2.3913 1.5642 3.2342 2.5110 2.2861 2.3226 1.5395 1.7256 2.0519 1.8502 1.2936 1.6625 2.1014 2.2094 1.7021 1.9022 2.0752 2.5236 1.0652 1.0780 1.4242 1.2315 1.8491 1.2476 1.7534 1.7201 1.4397 1.1881 1.3360 1.3756 1.3128 1.4135 1.5179 1.3759 3.0334 1.2687 7.0288 1.2109 1.1429 2.2393 2.2385 1.1427 1.0644 1.0697 1.0700 1.0473 1.0666 1.0486 1.0585 1.0782 1.9996 1.3987 1.3990 1.0586 5.7132 5.9578 5.9075 5.9789 1.0555 1.0557 1.0782 1.0415 1.0361 1.0632 1.0682 1.0667 1.0761 1.0932 1.0963 1.0922 1.1006 1.0983 1.0962 1.0994 1.0986 1.0996 1.0856 1.0843 1.0875 1.0882 1.0936 1.0924 1.0993 1.0967 1.0976 1.0941 0.0027 0.0047 0.0084 0.0095 0.0093 0.0138 0.0168 0.0213 0.0342 0.0259 0.0286 0.0498 0.0222 0.0432 0.0675 0.0386 0.0410 0.1217 0.0907 0.1390 0.1016 0.1439 0.1490 0.1991 0.1949 0.1771 0.2921 0.2206 0.2647 0.2813 0.4103 0.4439 0.4942 0.3964 0.6768 0.7945 1.4148 1.3898 1.0503 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