Gaussian 09 GINC-KIMIK2020 CBGUSER 000217723 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:18,24,5,22,23,6,7,20,21,17,14,8,9,15,10,13,19,16,12,11,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48O1ONNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s1s4s10;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2001.inp" -scrdir="/scratch/" chk=000217723.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217723 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 11 16 19 8 9 10 11 12 37 6 7 25 26 8 27 28 9 29 30 31 32 33 34 11 35 36 13 14 15 18 17 38 16 39 17 40 41 42 43 20 21 22 44 23 45 24 46 24 47 48 1.2189 1.4001 1.3916 1.5025 1.5017 1.4951 1.3988 1.4324 1.0293 1.5335 1.5334 1.1059 1.1066 1.5368 1.1057 1.108 1.5377 1.1083 1.1055 1.1115 1.1125 1.1117 1.1113 1.5336 1.1144 1.1148 1.4231 1.4075 1.3982 1.4947 1.3933 1.0987 1.3986 1.0888 1.3981 1.0887 1.1002 1.0995 1.1 1.399 1.4057 1.3983 1.087 1.3936 1.0873 1.3979 1.0899 1.4019 1.09 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 11 11 12 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 3 3 3 6 6 31 3 3 3 7 7 33 3 3 3 11 11 35 1 1 4 4 4 13 12 12 15 12 12 17 13 13 16 2 2 15 14 14 16 13 13 13 41 41 42 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 9 10 10 12 37 37 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 4 10 10 13 14 14 15 18 18 17 38 38 16 39 39 15 17 17 16 40 40 41 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 119.4585 111.2579 110.3274 110.4733 125.9375 117.193 116.403 110.021 110.1787 110.1607 110.1634 110.1907 106.0587 111.1018 110.5141 109.712 109.5161 109.5631 106.3157 111.1871 109.6447 110.5052 109.4883 109.5265 106.3681 109.7122 112.6392 107.8911 109.9722 109.7202 106.819 109.6093 107.9463 112.6383 109.5061 109.9025 107.1555 110.8803 110.0539 114.25 107.6891 107.7203 105.9349 123.867 120.6769 115.3834 118.7468 121.0338 120.21 119.0688 121.7352 119.1949 120.609 120.0003 119.388 119.3007 120.6837 120.0128 122.3981 114.9248 122.4459 118.3622 121.3192 120.3169 111.3823 112.2412 111.9335 106.4534 108.0805 106.4331 124.2989 113.0968 122.5096 118.0223 121.0946 120.8764 118.1233 119.8743 122.0015 120.672 119.4084 119.9191 120.5437 119.6249 119.8312 120.1281 120.0344 119.8373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 37 37 11 11 37 37 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 35 35 36 36 4 4 14 14 4 4 13 13 12 12 18 18 12 12 12 15 15 15 12 12 38 38 13 13 39 39 2 2 15 15 2 2 21 21 2 2 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 17 20 21 6 31 32 6 31 32 7 33 34 7 33 34 11 35 36 11 35 36 1 10 1 10 13 14 13 14 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 1 4 1 4 1 4 15 18 15 18 17 38 17 38 16 39 16 39 41 42 43 41 42 43 16 40 16 40 2 17 2 17 14 40 14 40 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -47.5598 137.8414 -24.455 159.0139 59.8879 -62.9694 179.3803 -177.1316 60.0111 -57.6391 -59.8161 -179.0242 62.8761 177.2871 58.079 -60.0207 76.9598 -163.9983 -44.9869 -159.6028 -40.561 78.4505 3.4733 -179.617 175.3208 -7.7695 167.5282 -13.5866 -4.3763 174.509 55.0515 176.8357 -66.2485 176.7045 -61.5113 55.4045 -66.6238 55.1603 172.0761 -55.0895 66.1272 -176.9388 -176.7516 -55.5349 61.3991 66.568 -172.2153 -55.2813 -57.2689 67.1517 -175.6343 -179.6332 -55.2125 62.0014 64.1183 -171.461 -54.2471 57.266 175.5094 -67.0356 -64.0422 54.2011 171.6562 179.6829 -62.0737 55.3813 -143.8935 39.0899 95.6502 -81.3664 -18.2053 164.7781 178.4793 -1.1282 -0.4154 179.9771 -178.9741 1.634 -0.1051 -179.497 0.5077 -178.8846 -179.8747 0.7329 67.221 -173.5216 -53.9078 -112.386 6.8714 126.4852 0.5161 -179.9523 179.9117 -0.5567 -174.286 -0.0915 5.1105 179.3051 174.1706 -5.3658 -0.4253 -179.9617 -176.3693 2.6939 -0.1536 178.9096 176.5616 -3.1072 -0.0402 -179.709 0.0782 179.8292 -178.9871 0.7639 0.3118 -179.8384 179.9732 -0.177 0.1882 179.9829 -179.5616 0.2331 -0.3892 179.8157 179.7613 -0.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14711 LenP2D= 45206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.08D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00499 0.00533 0.00582 0.00709 0.00734 0.00986 0.01320 0.01500 0.01640 0.01681 0.01826 0.01895 0.01959 0.02040 0.02055 0.02083 0.02091 0.02093 0.02096 0.02107 0.02109 0.02112 0.02115 0.02117 0.02131 0.02134 0.02138 0.02213 0.02668 0.02851 0.03796 0.03996 0.04117 0.04401 0.04489 0.04881 0.04973 0.05285 0.05458 0.05853 0.06003 0.06424 0.06629 0.07107 0.07211 0.07912 0.07984 0.08002 0.08375 0.08759 0.09055 0.09182 0.09882 0.11960 0.12343 0.13862 0.14864 0.14978 0.15824 0.15942 0.15968 0.15997 0.15999 0.16000 0.16000 0.16001 0.16007 0.16022 0.16041 0.16128 0.18081 0.21191 0.21998 0.22011 0.22348 0.22822 0.23083 0.23502 0.23822 0.24325 0.24683 0.24726 0.25155 0.25637 0.27229 0.27519 0.28073 0.28419 0.28821 0.31023 0.31620 0.31963 0.32036 0.32233 0.32309 0.32381 0.32448 0.32460 0.32728 0.32789 0.32937 0.32959 0.33026 0.33056 0.33092 0.33188 0.33653 0.33713 0.33727 0.34211 0.34619 0.34822 0.34846 0.34964 0.35023 0.35120 0.35165 0.36110 0.40202 0.40764 0.41434 0.41766 0.42136 0.42706 0.44437 0.45118 0.45362 0.45478 0.45820 0.45952 0.46197 0.46461 0.46873 0.47417 0.50897 0.53330 0.84609 RFO step: Lambda=-2.08875180D-07. 1 2 3 0.00198770 0.00000185 0.00000000 0.00000096 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.39666 2.68650 2.67474 2.81933 2.81685 2.80342 2.61332 2.68097 1.96282 2.92235 2.92103 2.09005 2.09698 2.91345 2.09101 2.09471 2.91294 2.09381 2.09098 2.11422 2.08980 2.08949 2.11447 2.92623 2.09157 2.09972 2.70566 2.68472 2.66811 2.87158 2.66145 2.06354 2.67102 2.06969 2.66130 2.06697 2.09410 2.08296 2.09471 2.67473 2.67140 2.67063 2.06797 2.66659 2.06767 2.67280 2.07100 2.67511 2.07057 2.06944 2.11475 1.95343 1.95708 1.98813 2.25808 1.92142 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2.06765 2.67278 2.07099 2.67505 2.07055 2.06941 2.11464 1.95322 1.95689 1.98814 2.25809 1.92137 2.10372 1.92456 1.92773 1.90834 1.92840 1.90792 1.86582 1.93537 1.93339 1.91106 1.90623 1.90337 1.87314 1.93426 1.91241 1.93196 1.89964 1.90764 1.87674 1.94041 1.92492 1.88800 1.90850 1.92913 1.87164 1.93349 1.88814 1.93463 1.92503 1.90560 1.87612 1.96760 1.90976 1.98074 1.86208 1.87397 1.86314 2.21534 2.11662 1.95050 2.06051 2.12579 2.09684 2.07295 2.11209 2.09810 2.09821 2.07402 2.11095 2.10505 2.08631 2.09174 2.13684 2.03796 2.10426 2.08903 2.11212 2.08200 1.95330 1.93448 1.95183 1.87423 1.87132 1.87463 2.15442 2.01624 2.11031 2.07685 2.10107 2.10516 2.08374 2.07475 2.12468 2.10791 2.08016 2.09507 2.10291 2.08457 2.09571 2.08462 2.09906 2.09950 -0.77900 2.45981 -0.50010 2.71255 1.01231 -1.10774 3.13353 -3.01192 1.15122 -0.89070 -1.01966 -3.13164 1.09865 3.02099 0.90901 -1.14388 1.54263 -2.67150 -0.59273 -2.49989 -0.43083 1.64794 -0.01877 3.08180 3.12416 -0.05845 3.12394 -0.02862 -0.01912 3.11150 0.93854 3.05808 -1.16258 3.07497 -1.08867 0.97385 -1.15969 0.95985 3.02237 -0.94887 1.14778 -3.06848 -3.08491 -0.98825 1.07867 1.14961 -3.03692 -0.97000 -0.96825 1.16136 -3.06528 -3.10368 -0.97406 1.08248 1.13743 -3.01614 -0.95960 0.98660 3.07661 -1.14873 -1.11766 0.97236 3.03020 3.12045 -1.07272 0.98512 -2.88782 0.29213 1.29865 -1.80459 -0.69354 2.48641 3.13039 -0.00058 -0.00042 -3.13140 -3.13437 0.01075 -0.00397 3.14116 0.00655 -3.12126 3.13762 0.00981 1.04922 3.14102 -1.05085 -2.08160 0.01020 2.10151 0.00224 3.13565 3.14022 -0.00955 -3.04917 -0.00840 0.07860 3.11937 3.05021 -0.08335 0.00391 -3.12965 -3.07415 0.05181 -0.00730 3.11866 3.07747 -0.05968 0.00499 -3.13216 0.00288 3.13479 -3.12304 0.00886 0.00181 -3.14103 3.13883 -0.00401 0.00377 3.14006 -3.12806 0.00824 -0.00614 3.14075 3.13671 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000021 0.009766 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.598388e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 11 16 19 8 9 10 11 12 37 6 7 25 26 8 27 28 9 29 30 31 32 33 34 11 35 36 13 14 15 18 17 38 16 39 17 40 41 42 43 20 21 22 44 23 45 24 46 24 47 48 1.2683 1.4216 1.4154 1.4919 1.4906 1.4835 1.3829 1.4187 1.0387 1.5464 1.5457 1.106 1.1097 1.5417 1.1065 1.1085 1.5415 1.108 1.1065 1.1188 1.1059 1.1057 1.1189 1.5485 1.1068 1.1111 1.4318 1.4207 1.4119 1.5196 1.4084 1.092 1.4134 1.0952 1.4083 1.0938 1.1082 1.1023 1.1085 1.4154 1.4136 1.4132 1.0943 1.4111 1.0942 1.4144 1.0959 1.4156 1.0957 1.0951 -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 = 0.0001|-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 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 16 8 8 9 11 11 12 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 3 3 3 6 6 31 3 3 3 7 7 33 3 3 3 11 11 35 1 1 4 4 4 13 12 12 15 12 12 17 13 13 16 2 2 15 14 14 16 13 13 13 41 41 42 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 9 10 10 12 37 37 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 4 10 10 13 14 14 15 18 18 17 38 38 16 39 39 15 17 17 16 40 40 41 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 121.1663 111.9233 112.1326 113.9114 129.3784 110.0891 120.5324 110.2747 110.4486 109.3356 110.4931 109.3162 106.9002 110.8885 110.774 109.4977 109.2196 109.053 107.3243 110.8237 109.5777 110.6915 108.8378 109.3039 107.5276 111.1747 110.2901 108.1775 109.3472 110.5318 107.2368 110.7798 108.1798 110.8427 110.2989 109.1843 107.4976 112.7139 109.422 113.4974 106.6822 107.3843 106.7552 126.9406 121.2906 111.727 118.0604 121.7939 120.1427 118.7711 121.0146 120.2116 120.2158 118.837 120.9468 120.6083 119.5358 119.8511 122.4383 116.7583 120.5665 119.6938 121.0174 119.2871 111.9238 110.8375 111.8275 107.3855 107.2164 107.4072 123.4407 115.5214 120.9114 118.9956 120.3826 120.6157 119.3901 118.8709 121.7386 120.7734 119.1844 120.0399 120.4883 119.438 120.0737 119.4396 120.2686 120.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 37 37 11 11 37 37 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 35 35 36 36 4 4 14 14 4 4 13 13 12 12 18 18 12 12 12 15 15 15 12 12 38 38 13 13 39 39 2 2 15 15 2 2 21 21 2 2 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 17 20 21 6 31 32 6 31 32 7 33 34 7 33 34 11 35 36 11 35 36 1 10 1 10 13 14 13 14 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 1 4 1 4 1 4 15 18 15 18 17 38 17 38 16 39 16 39 41 42 43 41 42 43 16 40 16 40 2 17 2 17 14 40 14 40 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 -44.5893 140.9784 -28.6145 155.448 57.9937 -63.4727 179.5321 -172.559 65.9746 -51.0206 -58.4172 -179.4254 62.9519 173.0696 52.0614 -65.5613 88.4457 -153.0277 -33.9099 -143.1477 -24.6211 94.4967 -1.1189 176.5314 179.0119 -3.3378 179.0227 -1.6054 -1.1199 178.252 53.7726 175.2133 -66.6111 176.1882 -62.371 55.8045 -66.4481 54.9926 173.1682 -54.3654 65.7616 -175.8132 -176.7548 -56.6278 61.7974 65.867 -174.006 -55.5808 -55.4661 66.5497 -175.6196 -177.8158 -55.8001 62.0307 65.1814 -172.8028 -54.9721 56.5196 176.266 -65.8217 -64.0477 55.6987 173.6111 178.7802 -61.4734 56.4389 -165.4789 16.7187 74.4044 -103.398 -39.7487 142.4489 179.3509 -0.0484 -0.0318 -179.4311 -179.5795 0.6219 -0.2204 179.981 0.3756 -178.8283 179.7798 0.576 60.0383 179.8944 -60.2865 -119.3524 0.5037 120.3229 0.1291 179.6601 179.9234 -0.5456 -174.6989 -0.4734 4.5025 178.728 174.7585 -4.7806 0.2156 -179.3236 -176.1412 2.9622 -0.4146 178.6887 176.3305 -3.4152 0.2816 -179.4641 0.1642 179.6104 -178.9369 0.5092 0.1054 -179.9676 179.8435 -0.2294 0.2137 179.9102 -179.2277 0.4688 -0.3501 179.9534 179.7233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:18,24,5,22,23,6,7,20,21,17,14,8,9,15,10,13,19,16,12,11,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48O1ONNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s1s4s10;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421672 0.000000 3.555766 8.323463 0.000000 2.311423 5.599793 2.813502 0.000000 6.295213 10.436415 2.932019 5.411942 0.000000 5.330363 9.201202 2.485364 4.464825 1.533459 0.000000 6.036742 10.213740 2.483885 4.970001 1.533414 2.512558 0.000000 3.912203 8.587599 1.502514 3.502719 2.531836 1.536813 2.930183 0.000000 4.819569 9.651161 1.501689 4.119977 2.533857 2.932759 1.537742 2.479666 0.000000 2.396857 7.974662 1.495059 2.479419 4.332958 3.816128 3.816857 2.460375 2.461874 0.000000 1.218917 6.521959 2.494259 1.398794 5.322157 4.437871 4.945440 3.114343 3.794718 1.533551 0.000000 2.923178 4.168733 4.190004 1.432359 6.588216 5.495068 6.242838 4.667309 5.517827 3.856134 2.521920 0.000000 4.319517 3.711958 4.892250 2.457177 6.876966 5.801733 6.547340 5.323864 6.118192 4.910554 3.772201 1.423140 0.000000 2.796072 3.638028 5.166350 2.472141 7.704343 6.545760 7.416115 5.540023 6.533180 4.507478 2.992656 1.407513 2.454019 0.000000 5.266708 2.452425 6.267166 3.732393 8.190249 7.051642 7.918852 6.607798 7.515072 6.208242 4.944831 2.431867 1.398230 2.810722 0.000000 5.161391 1.400063 6.923718 4.206332 9.081737 7.867744 8.842192 7.217317 8.255772 6.596564 5.164326 2.774246 2.413508 2.397262 1.398555 0.000000 4.114905 2.358972 6.482683 3.747110 8.892359 7.671201 8.648845 6.780082 7.855742 5.895799 4.382541 2.433012 2.833208 1.393322 2.451280 1.398115 0.000000 5.120699 4.946633 4.590139 2.898372 6.100896 5.198482 5.720223 5.071524 5.598824 5.019554 4.271731 2.548968 1.494706 3.834093 2.495609 3.778741 4.327792 0.000000 7.455532 1.391592 9.067286 6.484068 10.899552 9.621042 10.798850 9.189831 10.401314 8.895965 7.483202 5.072602 4.354933 4.735554 2.993630 2.411025 3.535781 5.355161 0.000000 7.489497 2.467332 8.785034 6.442365 10.321100 8.985892 10.395100 8.708947 10.139076 8.791380 7.445691 5.124031 4.318745 4.984764 3.123661 2.912886 3.999948 5.133408 1.398970 0.000000 8.715502 2.333925 10.381701 7.752981 12.227351 10.979158 12.073584 10.563370 11.682523 10.182474 8.765579 6.334494 5.581722 5.947226 4.186995 3.609218 4.674195 6.504851 1.405683 2.459030 0.000000 8.806265 3.707212 9.914428 7.711307 11.203787 9.868218 11.369866 9.742705 11.242637 10.032083 8.733147 6.441561 5.542907 6.367269 4.382520 4.297303 5.390751 6.151764 2.397967 1.398251 2.811790 0.000000 9.853347 3.618558 11.333629 8.819525 12.958132 11.688614 12.901995 11.408052 12.632867 11.253019 9.865445 7.426114 6.560998 7.133019 5.183345 4.788148 5.898499 7.320586 2.400984 2.814865 1.393568 2.426267 0.000000 9.897950 4.154592 11.126384 8.804793 12.490956 11.186806 12.581728 11.041470 12.435277 11.189206 9.855067 7.475487 6.547409 7.315798 5.266090 5.067209 6.200177 7.168744 2.768803 2.429696 2.427558 1.397902 1.401904 0.000000 7.275919 10.953967 3.922588 6.205669 1.105867 2.178158 2.177923 3.492381 3.494019 5.371609 6.274038 7.282955 7.388211 8.466421 8.648041 9.637470 9.581086 6.452128 11.305131 10.645315 12.608036 11.423943 13.248705 12.704351 0.000000 6.574309 11.210985 3.388016 6.051621 1.106629 2.178500 2.178842 2.836319 2.838414 4.589943 5.722540 7.288346 7.724563 8.296190 9.045287 9.843678 9.533682 7.066784 11.717718 11.139083 13.069221 12.041916 13.823123 13.352804 1.767660 0.000000 5.864288 9.594746 3.443503 5.213757 2.182322 1.105729 3.479998 2.172511 3.933819 4.624109 5.126261 6.112990 6.402121 7.060401 7.553247 8.309702 8.113229 5.876512 9.916587 9.159474 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3.370790 4.109244 4.512205 4.681943 4.538602 5.990592 5.769236 6.862092 6.961217 3.530935 8.514975 7.958934 9.772993 8.796396 10.456537 10.018717 2.500315 3.094635 1.784256 0.000000 6.132857 8.918305 2.767360 4.356913 2.182835 2.822661 1.107999 3.351206 2.169499 4.105716 4.877869 5.318300 5.194194 6.677811 6.483633 7.628680 7.716099 4.037518 9.473915 9.258367 10.580527 10.200250 11.406881 11.237189 2.506537 3.094829 3.845769 2.663380 0.000000 6.997778 10.604289 3.446361 5.661280 2.195979 3.504943 1.106498 3.937593 2.174427 4.655072 5.823577 6.808321 6.874762 8.089929 8.202863 9.283677 9.238256 5.802244 11.218832 11.008522 12.336144 11.960932 13.185771 13.016624 2.555734 2.500009 4.359474 3.847774 1.786184 0.000000 4.717664 9.619050 2.152952 4.262852 2.838666 2.184382 3.370558 1.118799 2.766484 2.786245 3.859850 5.538928 6.163919 6.478391 7.511081 8.214939 7.769191 5.732961 10.276395 9.845482 11.627088 10.871302 12.497038 12.158609 3.852032 2.675611 2.479754 3.094970 4.054027 4.185399 0.000000 3.843113 7.962192 2.116178 3.007419 3.506998 2.189942 3.933423 1.105876 3.413285 2.629806 2.949504 4.063959 4.652902 4.995288 5.921936 6.582640 6.193222 4.417205 8.566352 8.094704 9.937588 9.127796 10.785119 10.427839 4.353220 3.851320 2.531989 2.485034 4.160123 4.978307 1.791067 0.000000 4.854875 9.200865 2.114946 3.946953 3.503778 3.939020 2.186614 3.413441 1.105710 2.670100 3.807862 5.200388 5.673581 6.267867 7.031952 7.844388 7.518548 5.090900 10.069232 10.078068 11.204911 11.232274 12.246996 12.265624 4.350752 3.841667 4.979413 4.183790 2.482069 2.525777 3.760335 4.219371 0.000000 5.271214 10.282072 2.158893 4.718208 2.828153 3.367095 2.182125 2.770299 1.118929 2.821269 4.307318 6.102304 6.673612 7.134533 8.082848 8.876182 8.465510 6.068894 11.087379 10.916766 12.319855 12.024806 13.303308 13.173831 3.841083 2.657689 4.173007 4.064536 3.091604 2.482437 2.594445 3.765629 1.794038 0.000000 2.838323 8.432505 2.125512 3.010189 4.845575 4.608545 4.007726 3.375856 2.528026 1.106810 2.146358 4.321723 5.316377 4.987473 6.616006 7.058528 6.360416 5.338197 9.470894 9.549975 10.674226 10.828456 11.824922 11.902110 5.867576 5.061596 5.495556 4.882505 4.274861 4.622575 3.597511 3.700569 2.270982 2.786986 0.000000 2.641828 8.736116 2.179406 3.264706 4.718338 4.121462 4.444971 2.608442 3.085029 1.111123 2.158835 4.587840 5.673434 5.154226 6.966322 7.339507 6.555864 5.763143 9.679333 9.550923 10.989906 10.779290 12.063785 11.975930 5.800105 4.746624 4.724344 4.607223 4.899877 5.211082 2.506352 2.676788 3.436240 3.034162 1.780080 0.000000 3.196224 6.241808 2.004768 1.038682 4.218141 3.425945 3.714901 2.787132 3.140744 2.359798 1.994504 2.142157 2.645809 3.417691 4.050106 4.836520 4.592228 2.485861 7.028500 6.920884 8.277145 8.105323 9.282916 9.213564 4.937172 4.974101 4.322109 3.013190 3.339039 4.715161 3.776823 2.677187 3.277910 4.063413 2.949637 3.302760 0.000000 2.214982 4.587935 5.124186 2.706371 7.789962 6.745057 7.342568 5.690878 6.381634 4.276522 2.735936 2.169628 3.453443 1.091978 3.916590 3.432340 2.181212 4.737004 5.775984 6.055046 6.972624 7.444878 8.202704 8.416434 8.581165 8.371831 7.359833 6.398443 7.041582 8.286784 6.356493 5.013064 6.274985 7.021335 4.653590 4.707665 3.739984 0.000000 6.471044 2.733879 6.701521 4.612612 7.952730 7.051671 7.622763 7.067439 7.636807 6.987365 5.920625 3.442241 2.172005 3.919831 1.095231 2.176791 3.439519 2.740267 2.841469 2.914066 3.856668 3.960434 4.695007 4.744141 8.143739 8.964446 7.622376 6.062705 6.741962 8.510664 8.156027 6.593067 7.599286 8.680994 7.446134 7.839509 4.754021 5.011677 0.000000 4.747444 2.604230 7.299557 4.659431 9.678579 8.564006 9.263070 7.778460 8.535277 6.682929 5.144292 3.450702 3.942121 2.183468 3.435144 2.164894 1.093793 5.461551 3.854360 4.470265 4.859715 5.829282 6.130150 6.548387 10.303488 10.406846 9.112576 7.974988 8.744753 10.220730 8.575203 7.020791 8.388922 9.308817 7.047732 7.190637 5.560712 2.533569 4.332463 0.000000 5.197590 5.688908 3.825526 2.879263 4.909287 4.441101 4.251874 4.533768 4.368119 4.510481 4.131774 2.904671 2.189652 4.241613 3.280978 4.501277 4.889794 1.108152 6.246208 6.220628 7.293819 7.255240 8.189168 8.177384 5.197502 5.925750 5.338426 3.588872 3.329536 5.062880 5.611385 4.568037 4.282545 5.473456 4.809794 5.531620 2.296942 4.992481 3.505968 5.964020 0.000000 6.283611 4.991391 5.207415 3.969648 5.862384 5.181857 5.560655 5.534271 5.894735 5.929848 5.339151 3.480584 2.171568 4.643506 2.629021 4.040496 4.865632 1.102256 5.166338 4.927430 6.170085 5.767154 6.854312 6.681171 5.924122 6.932986 5.831691 4.129608 4.612315 6.397794 6.652406 5.350016 5.970055 6.970143 6.401433 6.847435 3.577647 5.603605 2.361661 5.934183 1.781268 0.000000 5.179235 5.730532 3.722313 2.882048 4.477152 3.550738 4.401477 3.818232 4.613072 4.545078 4.126818 2.904968 2.188698 4.246390 3.285794 4.506169 4.895591 1.108474 6.070479 5.660134 7.282043 6.595378 8.022707 7.725567 4.722106 5.477032 4.187352 2.549751 3.680923 5.396187 4.933311 3.591689 4.932664 5.601571 5.211257 5.345489 2.315244 4.997030 3.519789 5.972934 1.784338 1.781776 0.000000 7.077398 2.759623 7.932885 5.755546 9.206518 7.965247 9.246989 7.883477 9.157229 8.062269 6.826472 4.535522 3.807843 4.479486 2.823002 2.735479 3.680309 4.651219 2.183510 1.094324 3.451827 2.184039 3.927501 3.451249 9.435416 10.103843 8.217661 7.073369 8.548375 10.265254 8.856830 7.090077 9.344227 10.064542 8.762444 8.635420 6.123519 5.392731 2.762236 4.171654 5.672658 4.466723 4.896067 0.000000 9.155458 2.572499 10.574431 8.083853 12.208682 11.250466 11.773064 11.039749 11.572236 10.468863 9.107533 6.684521 5.996219 6.218720 4.612995 3.926179 4.907630 6.985105 2.165469 3.441467 1.094165 3.920638 2.193808 3.455545 12.456962 13.185104 11.785246 10.315535 10.902445 12.628585 12.061007 10.416990 11.360375 12.579107 10.786975 11.234891 8.571369 7.060476 4.324568 4.858214 7.576760 6.634294 7.791249 4.340251 0.000000 9.524161 4.654479 10.016578 8.083443 10.799834 9.591817 11.013322 9.793903 11.166965 10.334532 9.204656 6.940475 6.020254 6.983081 5.010301 5.073616 6.129400 6.491227 3.428367 2.169969 3.922664 1.095927 3.439193 2.180247 10.820435 11.724564 9.676636 8.639847 10.262090 11.994097 10.762837 9.032006 11.432093 12.086548 11.080832 10.891962 8.299375 7.891859 4.506932 6.497783 7.532743 5.977325 6.641631 2.505011 5.016451 0.000000 11.174675 4.561894 12.235817 9.897333 13.470275 12.473748 13.226084 12.495037 13.240630 12.324823 11.023146 8.521267 7.615190 8.226432 6.216411 5.820525 6.953512 8.343471 3.430115 3.928990 2.170609 3.439037 1.095696 2.181519 13.555008 14.484012 12.862834 11.464932 12.312471 14.090579 13.541853 11.843072 13.152841 14.269502 12.763162 13.069365 10.259714 9.131461 5.620140 6.974375 9.073786 7.750808 9.009773 5.023159 2.525306 4.348270 0.000000 11.329277 5.329326 11.996675 9.897051 12.849784 11.756139 12.890707 11.961509 13.062745 12.267244 11.063765 8.623855 7.624571 8.530415 6.369549 6.252237 7.426887 8.139342 3.918200 3.449492 3.446127 2.182014 2.183357 1.095100 12.827527 13.837038 11.946078 10.745537 12.030123 13.806362 12.980399 11.257681 13.181752 14.052279 12.888002 12.922699 10.145989 9.468879 5.691631 7.618523 9.053255 7.475751 8.533830 4.355379 4.364410 2.515013 2.517040 0.000000 0.5040943 0.0892011 0.0802920 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= 276 276 277 277 278 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14815 LenP2D= 45502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.65960147417 -1034.69316508346 -0.033563609296 -1034.96573913690 -0.272574053440 -1034.01547953689 0.950259600018 -1035.01291950905 -0.997439972168 -1035.10595362038 -0.093034111330 -1035.10774610146 -0.001792481077 -1035.10793212380 -0.000186022338 -1035.10802449563 -0.000092371831 -1035.10802808674 -0.000003591115 -1035.10777618637 0.000251900370 -1035.10777642015 -0.000000233771 -1035.10777655856 -0.000000138415 -1035.10777679720 -0.000000238640 -1035.10777682452 -0.000000027324 -1035.10777682641 -0.000000001887 -1035.10777682657 -0.000000000163 -1035.10777682657 0.000000000005 -1035.10777683 18 1.030632808808e+03 -6.266163583147e+03 2.272226348704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45927185e+00 -1.03971191e+00 -1.29008230e+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 8 8 7 7 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 -0.018942042 0.055579641 0.038945831 -0.001323984 -0.000164341 0.005966843 0.011515413 0.004118296 0.011986731 -0.003646011 -0.002283707 -0.006342755 0.002588592 -0.001066390 -0.006149362 -0.002832618 0.004916744 -0.004575262 0.004154187 -0.006490702 0.001512709 -0.012165524 -0.005633338 -0.002458323 -0.008798396 -0.007878323 -0.003275528 -0.000690596 -0.008007104 -0.005406626 0.016543260 -0.047601132 -0.030119097 0.012800174 -0.002307317 0.001485271 0.001364497 0.000932915 -0.000475580 0.006282098 0.011671536 0.014052248 -0.001828424 0.000654691 0.001198668 -0.005147319 0.005451208 0.008510113 0.000662126 -0.001336604 -0.001480623 0.005393769 -0.006797729 -0.006266503 -0.008129467 -0.004465210 0.009829140 0.005087049 0.002218715 -0.000845029 -0.000397065 0.000509085 -0.001548896 0.003171199 0.003135517 -0.009254073 -0.011465235 -0.003266322 0.000100592 -0.007402293 0.000309435 -0.008451895 -0.000031610 -0.000436136 -0.000666013 0.000734082 0.001419529 0.001929884 0.000386914 0.001530577 0.000098692 -0.000191893 -0.000640667 0.001753573 -0.001105393 0.001491118 0.000988030 0.001579432 -0.000197133 0.000756406 0.003973201 -0.000008560 0.003370520 0.003120940 -0.001693942 0.000936519 -0.000178826 0.002946999 -0.001236801 0.001884152 0.004453077 0.000534573 -0.000348532 0.000171811 -0.005051258 -0.001896848 0.000359451 -0.002673314 0.005632169 0.005699426 0.003119605 -0.001627443 -0.004278946 -0.005108958 -0.000976812 -0.002558568 -0.002390318 -0.002502744 0.000979315 0.001205437 0.004152520 -0.004149306 0.001756205 -0.002759454 0.000070849 -0.000222898 0.005030265 0.001452817 -0.002224322 0.004059073 0.001408756 0.000021702 0.000191031 -0.001002270 0.004088999 0.001387423 0.001576154 -0.003533714 -0.003924428 -0.001151952 0.000131916 -0.003380607 0.000358031 -0.004523061 0.055579641 0.008833403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.12253938564 -1035.12259953619 -0.000060150549 -1035.12259934533 0.000000190857 -1035.12259972541 -0.000000380085 -1035.12259978606 -0.000000060646 -1035.12259979925 -0.000000013192 -1035.12259980012 -0.000000000870 -1035.12259980016 -0.000000000036 -1035.12259980017 -0.000000000010 -1035.12259980 9 1.029857399558e+03 -6.260668430550e+03 2.269824556111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795258 -18.732610 -14.028726 -14.015275 -9.997827 -9.965288 -9.959167 -9.946380 -9.936695 -9.934398 -9.932956 -9.921718 -9.908934 -9.907920 -9.906054 -9.905778 -9.905483 -9.905414 -9.904752 -9.903884 -9.903380 -9.902423 -9.900377 -9.897044 -0.975525 -0.944421 -0.867209 -0.850049 -0.780621 -0.768753 -0.735829 -0.708184 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80.073555 80.070593 105.844314 105.839841 1.029857399558D+03 PT6376.200S 2017-11-30T07:04:57.000+01:00 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 O O N N 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 -0.218162 -0.293290 -0.126359 -0.460955 -0.401330 -0.395638 -0.397518 -0.370896 -0.361618 -0.472841 0.141598 0.311403 0.331147 -0.311128 -0.568058 0.347111 -0.446925 -0.862085 0.346379 -0.368015 -0.401791 -0.213812 -0.194632 -0.260650 0.218122 0.196750 0.202581 0.198809 0.202329 0.198826 0.194281 0.229966 0.213688 0.187606 0.233037 0.228763 0.353516 0.307278 0.279310 0.262747 0.236614 0.246672 0.231662 0.272772 0.263022 0.228598 0.230488 0.230629 0.00000 -9.96529 -9.95917 -9.94638 -9.93670 -9.93440 -9.93296 -9.92172 -9.90893 -9.90792 -9.90605 -9.90578 -9.90548 -9.90541 -9.90475 -9.90388 -9.90338 -9.90242 -9.90038 -9.89704 -0.97552 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13251 0.85920 0.97219 0.86057 1.29884 1.03457 1.04621 0.42396 0.32806 0.29903 1.13227 0.85941 0.93898 0.90933 1.01082 1.31041 1.12831 0.21638 0.47382 0.32908 1.15940 0.83090 0.82521 0.76414 1.12075 0.96942 0.91933 0.35805 0.12518 0.08785 1.15913 0.83109 0.82176 0.75863 0.97775 1.08883 1.05983 0.12411 0.35762 0.28265 1.17430 0.81429 0.72361 0.61686 0.88839 0.87062 0.89612 0.14858 0.09628 0.16938 1.17429 0.81421 0.72360 0.62935 0.89715 0.89058 0.87222 0.14984 0.13100 0.10652 1.17429 0.81422 0.72369 0.62587 0.92378 0.88615 0.85054 0.19004 0.14636 0.05343 1.17435 0.81420 0.73129 0.63117 0.93681 0.84987 0.83757 0.22627 0.11994 0.05520 1.17436 0.81422 0.73256 0.62952 0.85650 0.85095 0.91424 0.15041 0.10961 0.13207 1.17430 0.81410 0.73078 0.67352 0.89280 0.93828 0.81903 0.13976 0.20512 0.07251 1.17454 0.81410 0.78849 0.26214 0.89885 0.77658 0.80594 0.09403 0.13283 0.11465 1.17435 0.81399 0.75763 0.37025 0.81070 0.86815 0.90409 -0.07597 0.08607 -0.02560 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0.51306 0.28147 0.51299 0.29117 0.51209 0.28848 0.51326 0.28531 0.51122 0.29358 0.51634 0.25142 0.51693 0.26436 0.51149 0.30221 0.50934 0.24813 0.50802 0.25573 0.47240 0.13531 0.50499 0.18681 0.51365 0.21784 0.51145 0.23176 0.50745 0.26172 0.51112 0.24729 0.50815 0.26372 0.51260 0.22262 0.51172 0.23215 0.51589 0.25908 0.51586 0.25639 0.51570 0.25644 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 O O N N 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 -0.255131 -0.308822 -0.160219 -0.461386 -0.398415 -0.388761 -0.388380 -0.376676 -0.364433 -0.460206 0.137859 0.316363 0.310904 -0.331198 -0.546561 0.341960 -0.416852 -0.847070 0.345452 -0.357411 -0.386850 -0.208914 -0.194708 -0.255457 0.220508 0.193096 0.205469 0.195836 0.199436 0.201436 0.195198 0.232243 0.218713 0.186302 0.242532 0.236246 0.392285 0.308201 0.268512 0.256790 0.230830 0.241593 0.228127 0.264780 0.256134 0.225029 0.227753 0.227863 0.00000 1.59539163e+00 -9.24714471e-01 -1.79696793e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0551 -2.3504 -4.5674 6.5444 -116.8938 -145.1142 -151.7691 -3.6615 0.3597 -7.6152 21.0319 -7.1885 -13.8434 -3.6615 0.3597 -7.6152 8.4026 23.4468 -220.9060 -16.1134 -36.9644 -82.8215 -60.3267 -5.7882 -65.9779 -16.5350 -13353.2739 -856.8000 -2563.5128 442.2398 -339.5305 198.2025 -216.5467 -681.4178 -304.2437 -2599.3004 -2749.3495 -579.8148 -152.8682 -252.0608 -56.2730 0 -1035.1225998 5.89E-9 2.336E-5 15.6367213,-5.344478,-10.2922433,-2.7222531,0.2673915,-5.6616975 C01 [X(C20H24N2O2)] 1.5953916 -0.9247145 -1.7969679 @ -0.000011445 0.000031957 0.000020587 -0.000004535 0.000007244 0.000029584 0.000057451 -0.000066660 -0.000017479 -0.000070270 0.000046284 0.000079455 0.000019116 0.000017765 -0.000018248 -0.000007437 -0.000009479 0.000011523 -0.000002428 -0.000016616 0.000020625 0.000040638 0.000029365 -0.000050429 0.000027609 0.000016843 -0.000008725 -0.000034249 0.000053380 0.000069759 -0.000031119 -0.000075062 -0.000113984 0.000011963 0.000006537 -0.000007827 -0.000001733 0.000008413 0.000020600 -0.000035283 0.000005161 -0.000014069 0.000018011 -0.000023070 0.000005216 0.000020157 0.000018963 0.000014997 -0.000006255 -0.000001357 -0.000008752 0.000011139 0.000006552 -0.000007620 -0.000030061 -0.000015084 -0.000049036 -0.000002470 0.000015429 -0.000017073 0.000028121 0.000004116 0.000025534 0.000004874 -0.000006693 0.000004598 -0.000005365 0.000007359 -0.000027730 -0.000002682 -0.000013992 0.000010657 -0.000002453 -0.000011020 0.000008928 -0.000007420 -0.000014246 0.000001883 -0.000005145 -0.000008325 -0.000000441 0.000005014 -0.000004961 -0.000005446 0.000003094 -0.000001707 0.000004158 -0.000001860 -0.000003852 0.000010575 -0.000008127 -0.000003258 -0.000001485 -0.000011202 -0.000003424 -0.000000410 0.000000837 -0.000004005 0.000016541 -0.000006800 -0.000011957 0.000002188 0.000017987 0.000023267 0.000004915 -0.000009192 -0.000024180 -0.000009952 0.000034344 0.000018754 -0.000013384 0.000009262 0.000011643 -0.000002547 -0.000000191 0.000006200 0.000009511 0.000004488 0.000011294 -0.000004973 -0.000013404 -0.000001475 0.000012508 0.000005276 0.000005918 0.000002897 -0.000000975 -0.000014910 0.000010817 -0.000010057 -0.000007540 -0.000005680 -0.000005813 0.000005582 -0.000008085 -0.000002540 -0.000008724 -0.000005373 0.000004082 0.000000052 0.000002725 0.000007044 -0.000006481 -0.000002032 300.2261999999998 AuxInfo=1/0/N:18,24,5,22,23,6,7,20,21,17,14,8,9,15,10,13,19,16,12,11,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48O1ONNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s1s4s10;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000217723 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:18,24,5,22,23,6,7,20,21,17,14,8,9,15,10,13,19,16,12,11,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48O1ONNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s1s4s10;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19273.inp" -scrdir="/scratch/" chk=000217723-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217723 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000543 0.000077 0.104243 0.024942 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.758456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.8639026066 288 672 288 87 87 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:18,24,5,22,23,6,7,20,21,17,14,8,9,15,10,13,19,16,12,11,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48O1ONNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s1s4s10;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.661195 0.000000 3.694218 8.218091 0.000000 2.372558 5.656489 2.662640 0.000000 6.571273 10.055596 2.944738 5.159798 0.000000 5.680878 9.004152 2.502891 4.252549 1.546442 0.000000 6.121679 9.674986 2.495677 4.680878 1.545743 2.537214 0.000000 4.325943 8.639953 1.491927 3.383003 2.543341 1.541730 2.938505 0.000000 4.884868 9.333002 1.490615 3.907812 2.541556 2.942718 1.541463 2.471523 0.000000 2.458926 8.031668 1.483507 2.428108 4.368113 3.830587 3.841869 2.468675 2.493058 0.000000 1.268258 6.627798 2.524412 1.382908 5.390976 4.550855 4.910982 3.291094 3.771572 1.548494 0.000000 3.046397 4.238454 4.030173 1.418709 6.267936 5.271031 5.828781 4.603098 5.230258 3.818246 2.532714 0.000000 4.453379 3.768301 4.633735 2.444124 6.312330 5.370673 5.918253 5.106948 5.679639 4.819664 3.776012 1.431775 0.000000 2.955276 3.707005 5.117118 2.480916 7.560607 6.503390 7.124030 5.663183 6.361234 4.558910 3.047912 1.420691 2.472088 0.000000 5.430541 2.484856 6.041382 3.730794 7.635686 6.663595 7.270225 6.459740 7.082049 6.150686 4.971779 2.447327 1.411901 2.824763 0.000000 5.370106 1.421634 6.802880 4.239349 8.716077 7.662926 8.333783 7.240322 7.942750 6.624419 5.242161 2.820984 2.454284 2.435546 1.413442 0.000000 4.304845 2.409802 6.418777 3.761246 8.688109 7.599121 8.275011 6.905059 7.636984 5.953198 4.453711 2.452716 2.848527 1.408382 2.450646 1.408300 0.000000 5.221417 5.025448 4.205651 2.882550 5.252469 4.492902 4.889139 4.618580 5.008922 4.843920 4.243783 2.569274 1.519576 3.870329 2.542002 3.845434 4.368050 0.000000 7.774986 1.415410 8.998295 6.567510 10.524456 9.438864 10.279432 9.264978 10.111933 8.982240 7.640183 5.174454 4.434410 4.846415 3.051811 2.471264 3.631608 5.448314 0.000000 7.881401 2.492946 8.801087 6.551396 10.067993 8.893819 10.026428 8.845639 9.968205 8.921719 7.656009 5.252923 4.430335 5.115287 3.212270 2.990610 4.107172 5.262386 1.415407 0.000000 9.026203 2.392894 10.268295 7.835727 11.750679 10.729186 11.442121 10.599294 11.315809 10.254300 8.913767 6.437303 5.652095 6.072706 4.240975 3.680892 4.793069 6.577066 1.413646 2.461204 0.000000 9.224812 3.759423 9.933951 7.821295 10.932591 9.765735 10.994246 9.871145 11.070117 10.162957 8.955621 6.574169 5.652688 6.510747 4.474609 4.388579 5.516872 6.272243 2.437188 1.413239 2.826779 0.000000 10.212880 3.695141 11.245999 8.917579 12.490037 11.452082 12.291258 11.458942 12.289834 11.342696 10.044499 7.547944 6.648109 7.281581 5.258242 4.882419 6.041025 7.403935 2.438748 2.833304 1.411099 2.443898 0.000000 10.309586 4.234614 11.101382 8.918671 12.117850 11.017994 12.090284 11.135368 12.183481 11.308835 10.070904 7.614448 6.655308 7.477005 5.361434 5.175076 6.351248 7.276058 2.823102 2.458281 2.454002 1.414386 1.415609 0.000000 7.529836 10.431053 3.941746 5.922823 1.106006 2.193131 2.193084 3.505788 3.504953 5.401657 6.320719 6.896494 6.729271 8.244705 7.970410 9.150441 9.275442 5.503418 10.777123 10.255238 11.955219 11.008259 12.597816 12.162850 0.000000 6.924341 10.963835 3.373591 5.836780 1.109675 2.181566 2.180702 2.834601 2.827398 4.625188 5.833144 7.044493 7.236179 8.262293 8.585989 9.597800 9.459756 6.272381 11.473871 11.004203 12.730274 11.884420 13.488494 13.102047 1.779944 0.000000 6.321571 9.537598 3.451037 5.045553 2.197657 1.106517 3.505119 2.173585 3.936555 4.633143 5.292610 5.976091 6.055573 7.134285 7.266924 8.232723 8.179840 5.227181 9.871885 9.189330 11.185296 9.967162 11.821345 11.268458 2.560651 2.498582 0.000000 5.685743 8.157980 2.788418 3.884490 2.182767 1.108471 2.829117 2.172877 3.370790 4.109245 4.512205 4.681944 4.538602 5.990592 5.769236 6.862093 6.961217 3.530936 8.514976 7.958935 9.772994 8.796397 10.456537 10.018718 2.500314 3.094635 1.784255 0.000000 6.132857 8.918305 2.767361 4.356913 2.182835 2.822661 1.107999 3.351206 2.169499 4.105716 4.877869 5.318299 5.194194 6.677811 6.483632 7.628681 7.716099 4.037518 9.473915 9.258367 10.580527 10.200250 11.406880 11.237189 2.506537 3.094829 3.845769 2.663380 0.000000 6.997778 10.604289 3.446361 5.661279 2.195980 3.504943 1.106498 3.937593 2.174427 4.655072 5.823577 6.808321 6.874761 8.089929 8.202862 9.283677 9.238256 5.802244 11.218831 11.008522 12.336144 11.960932 13.185771 13.016624 2.555734 2.500009 4.359474 3.847774 1.786184 0.000000 4.717664 9.619051 2.152953 4.262852 2.838667 2.184382 3.370558 1.118800 2.766485 2.786246 3.859850 5.538928 6.163918 6.478391 7.511081 8.214940 7.769192 5.732961 10.276395 9.845482 11.627088 10.871303 12.497038 12.158609 3.852032 2.675612 2.479754 3.094970 4.054028 4.185399 0.000000 3.843112 7.962192 2.116178 3.007420 3.506999 2.189943 3.933423 1.105876 3.413286 2.629807 2.949504 4.063959 4.652902 4.995287 5.921935 6.582640 6.193222 4.417204 8.566352 8.094704 9.937589 9.127797 10.785119 10.427839 4.353220 3.851320 2.531990 2.485035 4.160123 4.978308 1.791068 0.000000 4.854875 9.200865 2.114946 3.946953 3.503779 3.939021 2.186614 3.413441 1.105710 2.670100 3.807861 5.200388 5.673581 6.267867 7.031951 7.844388 7.518548 5.090900 10.069232 10.078068 11.204911 11.232275 12.246996 12.265624 4.350752 3.841667 4.979412 4.183790 2.482069 2.525776 3.760336 4.219372 0.000000 5.271214 10.282072 2.158894 4.718208 2.828154 3.367095 2.182125 2.770300 1.118929 2.821269 4.307318 6.102304 6.673612 7.134533 8.082848 8.876183 8.465511 6.068894 11.087379 10.916766 12.319856 12.024807 13.303308 13.173831 3.841082 2.657690 4.173007 4.064536 3.091605 2.482437 2.594446 3.765630 1.794038 0.000000 2.838322 8.432504 2.125512 3.010188 4.845576 4.608545 4.007726 3.375856 2.528026 1.106809 2.146357 4.321723 5.316376 4.987472 6.616006 7.058528 6.360416 5.338197 9.470893 9.549975 10.674226 10.828456 11.824921 11.902110 5.867576 5.061596 5.495556 4.882505 4.274862 4.622575 3.597511 3.700569 2.270982 2.786987 0.000000 2.641827 8.736116 2.179406 3.264706 4.718338 4.121462 4.444971 2.608442 3.085030 1.111123 2.158834 4.587840 5.673433 5.154226 6.966321 7.339507 6.555864 5.763142 9.679332 9.550923 10.989906 10.779290 12.063784 11.975930 5.800104 4.746624 4.724344 4.607222 4.899877 5.211082 2.506352 2.676788 3.436241 3.034162 1.780080 0.000000 3.196223 6.241808 2.004768 1.038682 4.218142 3.425946 3.714901 2.787132 3.140744 2.359797 1.994503 2.142156 2.645809 3.417691 4.050106 4.836521 4.592228 2.485861 7.028500 6.920884 8.277145 8.105323 9.282916 9.213564 4.937172 4.974101 4.322109 3.013191 3.339040 4.715161 3.776823 2.677187 3.277910 4.063414 2.949636 3.302759 0.000000 2.214981 4.587935 5.124186 2.706371 7.789962 6.745057 7.342567 5.690878 6.381633 4.276521 2.735937 2.169628 3.453443 1.091978 3.916590 3.432341 2.181212 4.737004 5.775983 6.055046 6.972625 7.444878 8.202704 8.416435 8.581165 8.371831 7.359833 6.398444 7.041582 8.286783 6.356493 5.013064 6.274985 7.021335 4.653590 4.707665 3.739984 0.000000 6.471044 2.733879 6.701521 4.612612 7.952730 7.051672 7.622763 7.067438 7.636807 6.987365 5.920625 3.442241 2.172005 3.919831 1.095232 2.176791 3.439519 2.740267 2.841469 2.914066 3.856668 3.960434 4.695007 4.744141 8.143739 8.964446 7.622376 6.062706 6.741962 8.510664 8.156028 6.593067 7.599286 8.680994 7.446134 7.839508 4.754021 5.011677 0.000000 4.747444 2.604230 7.299557 4.659430 9.678579 8.564006 9.263070 7.778459 8.535277 6.682928 5.144293 3.450702 3.942121 2.183468 3.435144 2.164894 1.093793 5.461551 3.854360 4.470265 4.859716 5.829282 6.130150 6.548388 10.303488 10.406845 9.112575 7.974988 8.744753 10.220729 8.575203 7.020790 8.388922 9.308817 7.047731 7.190637 5.560711 2.533569 4.332464 0.000000 5.197590 5.688908 3.825526 2.879263 4.909287 4.441101 4.251874 4.533768 4.368119 4.510481 4.131774 2.904671 2.189652 4.241613 3.280978 4.501277 4.889794 1.108152 6.246207 6.220628 7.293819 7.255240 8.189168 8.177384 5.197501 5.925749 5.338425 3.588872 3.329536 5.062880 5.611386 4.568038 4.282545 5.473456 4.809794 5.531620 2.296943 4.992481 3.505968 5.964020 0.000000 6.283610 4.991391 5.207414 3.969647 5.862384 5.181857 5.560654 5.534270 5.894735 5.929848 5.339151 3.480584 2.171569 4.643505 2.629020 4.040496 4.865632 1.102256 5.166338 4.927430 6.170085 5.767154 6.854312 6.681171 5.924122 6.932985 5.831690 4.129609 4.612315 6.397793 6.652406 5.350016 5.970054 6.970143 6.401433 6.847434 3.577647 5.603604 2.361661 5.934183 1.781267 0.000000 5.179235 5.730533 3.722313 2.882048 4.477152 3.550738 4.401476 3.818231 4.613071 4.545078 4.126818 2.904968 2.188699 4.246390 3.285794 4.506169 4.895591 1.108474 6.070479 5.660135 7.282043 6.595378 8.022708 7.725567 4.722105 5.477031 4.187352 2.549751 3.680922 5.396187 4.933311 3.591689 4.932664 5.601571 5.211257 5.345488 2.315244 4.997030 3.519790 5.972934 1.784338 1.781776 0.000000 7.077399 2.759623 7.932886 5.755546 9.206518 7.965248 9.246989 7.883477 9.157229 8.062269 6.826473 4.535523 3.807843 4.479487 2.823002 2.735478 3.680309 4.651220 2.183510 1.094324 3.451827 2.184039 3.927500 3.451249 9.435416 10.103843 8.217661 7.073370 8.548376 10.265255 8.856830 7.090077 9.344227 10.064543 8.762445 8.635420 6.123519 5.392731 2.762236 4.171654 5.672658 4.466723 4.896068 0.000000 9.155458 2.572498 10.574430 8.083852 12.208682 11.250466 11.773063 11.039749 11.572235 10.468863 9.107533 6.684521 5.996219 6.218720 4.612995 3.926178 4.907629 6.985105 2.165468 3.441467 1.094164 3.920638 2.193808 3.455545 12.456961 13.185103 11.785245 10.315535 10.902445 12.628584 12.061007 10.416989 11.360375 12.579107 10.786974 11.234890 8.571369 7.060475 4.324568 4.858214 7.576760 6.634294 7.791249 4.340250 0.000000 9.524161 4.654480 10.016578 8.083443 10.799834 9.591817 11.013322 9.793903 11.166966 10.334532 9.204657 6.940476 6.020255 6.983081 5.010301 5.073616 6.129401 6.491227 3.428368 2.169970 3.922664 1.095927 3.439193 2.180247 10.820435 11.724564 9.676636 8.639847 10.262091 11.994097 10.762838 9.032006 11.432093 12.086548 11.080832 10.891961 8.299375 7.891860 4.506932 6.497784 7.532743 5.977326 6.641631 2.505011 5.016451 0.000000 11.174675 4.561894 12.235817 9.897333 13.470275 12.473748 13.226084 12.495037 13.240629 12.324823 11.023147 8.521268 7.615191 8.226432 6.216411 5.820525 6.953512 8.343471 3.430115 3.928990 2.170609 3.439037 1.095696 2.181520 13.555008 14.484012 12.862834 11.464933 12.312470 14.090579 13.541854 11.843072 13.152841 14.269502 12.763162 13.069365 10.259714 9.131462 5.620140 6.974376 9.073786 7.750808 9.009774 5.023159 2.525306 4.348270 0.000000 11.329276 5.329325 11.996675 9.897051 12.849784 11.756139 12.890706 11.961508 13.062745 12.267243 11.063765 8.623855 7.624571 8.530415 6.369549 6.252236 7.426886 8.139342 3.918201 3.449491 3.446127 2.182013 2.183357 1.095099 12.827527 13.837037 11.946078 10.745538 12.030123 13.806361 12.980399 11.257681 13.181752 14.052279 12.888001 12.922699 10.145989 9.468879 5.691630 7.618523 9.053255 7.475751 8.533830 4.355378 4.364410 2.515013 2.517040 0.000000 C20H24N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:18,24,5,22,23,6,7,20,21,17,14,8,9,15,10,13,19,16,12,11,4,3,1,2/E:(4,5)(6,7)(8,9)(12,13)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48O1ONNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s1s4s10;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5040943 0.0892011 0.0802920 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= 18528 NPrTT= 94104 LenC2= 14815 LenP2D= 45502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.69170785175 -1034.68377431830 0.007933533456 -1034.94805892083 -0.264284602535 -1034.25527787099 0.692781049845 -1035.06389386360 -0.808615992610 -1035.11707125984 -0.053177396248 -1035.12196088498 -0.004889625137 -1035.12229610327 -0.000335218290 -1035.12235075293 -0.000054649657 -1035.12235701963 -0.000006266698 -1035.12251930669 -0.000162287063 -1035.12251923017 0.000000076521 -1035.12251961585 -0.000000385686 -1035.12251971930 -0.000000103448 -1035.12251975664 -0.000000037338 -1035.12251975745 -0.000000000805 -1035.12251975757 -0.000000000120 -1035.12251975753 0.000000000034 -1035.12251976 18 1.029857635823e+03 -6.260668428403e+03 2.269824370215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049358. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.09D+02 1.59D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.34D+02 1.80D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.98D-01 5.40D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.63D-04 6.78D-04. 87 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.61D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.41D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.66D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 674 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.465 -27.797 227.501 -10.966 -1.809 161.342 552.960 -60.571 441.189 -41.148 1.328 291.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5161S 2017-11-30T07:26:54.000+01:00 -18.79527 -18.73262 -14.02872 -14.01526 -9.99783 -9.96529 -9.95917 -9.94639 -9.93669 -9.93440 -9.93295 -9.92172 -9.90893 -9.90792 -9.90605 -9.90578 -9.90549 -9.90541 -9.90475 -9.90389 -9.90338 -9.90242 -9.90038 -9.89705 -0.97553 -0.94442 -0.86721 -0.85005 -0.78061 -0.76874 -0.73583 -0.70819 -0.69542 -0.68849 -0.67683 -0.66800 -0.64715 -0.62782 -0.58726 -0.57686 -0.56931 -0.55551 -0.54414 -0.53020 -0.51035 -0.50413 -0.48567 -0.48163 -0.46187 -0.44354 -0.43477 -0.42316 -0.42023 -0.41232 -0.40807 -0.40141 -0.39424 -0.39019 -0.38551 -0.38053 -0.37697 -0.37290 -0.37003 -0.36812 -0.36324 -0.35537 -0.35293 -0.34398 -0.33978 -0.33396 -0.32576 -0.31925 -0.31784 -0.31297 -0.30651 -0.29701 -0.29038 -0.28883 -0.28666 -0.28398 -0.25300 -0.22764 -0.22126 -0.21014 -0.20611 -0.18692 -0.17675 -0.04838 -0.04136 -0.03104 -0.02798 0.00679 0.04864 0.06601 0.06952 0.08150 0.08675 0.08747 0.09393 0.09856 0.10423 0.10925 0.11215 0.11707 0.12101 0.12668 0.12982 0.13346 0.13708 0.14036 0.14081 0.14661 0.14939 0.15452 0.15856 0.15969 0.16173 0.16432 0.17346 0.17739 0.18512 0.18814 0.19142 0.19513 0.19977 0.20088 0.20521 0.20635 0.21357 0.22069 0.22902 0.23083 0.23881 0.24354 0.25412 0.26288 0.26409 0.26662 0.27376 0.27883 0.28642 0.28921 0.29076 0.29433 0.29785 0.30607 0.31247 0.32159 0.32469 0.33032 0.33252 0.33443 0.34018 0.34781 0.34935 0.35159 0.36315 0.36402 0.36753 0.37046 0.37604 0.37773 0.38058 0.38470 0.38756 0.38981 0.39986 0.40334 0.40890 0.41075 0.41653 0.42049 0.42407 0.43140 0.43381 0.43868 0.44720 0.45718 0.45916 0.46252 0.47078 0.47960 0.48916 0.49518 0.49913 0.50789 0.51034 0.52399 0.53416 0.54760 0.56576 0.57368 0.59379 0.59990 0.61289 0.61791 0.62689 0.63170 0.63456 0.64080 0.67307 0.67895 0.69346 0.70848 0.71428 0.72998 0.77890 0.78431 0.78770 0.80940 0.82710 0.83287 0.85471 0.86454 0.87498 0.89059 0.89772 0.90643 0.91702 0.92189 0.93626 0.94292 0.94989 0.95474 0.96223 0.96554 0.97409 0.99496 0.99702 1.00656 1.03754 1.04306 1.04703 1.06430 1.06794 1.08703 1.09708 1.10293 1.10728 1.10928 1.11619 1.14454 1.14913 1.16092 1.16968 1.18165 1.19129 1.21323 1.24360 1.25555 1.27296 1.29847 1.31742 1.32385 1.37456 1.38549 1.41392 1.43496 1.44241 1.48134 1.49209 1.57131 1.72309 1.81960 22.28134 22.31781 22.43376 22.48219 22.52252 22.53933 22.55698 22.56795 22.58001 22.59797 22.62970 22.63002 22.63349 22.65522 22.66205 22.66584 22.67687 22.73115 22.76799 22.79333 31.52136 31.53531 41.56603 41.58454 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 O O N N 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 -0.255079 -0.308802 -0.160066 -0.461276 -0.398583 -0.388530 -0.388269 -0.376731 -0.364560 -0.460334 0.137769 0.316107 0.310909 -0.331084 -0.546528 0.341929 -0.416795 -0.847182 0.345426 -0.357369 -0.386904 -0.208868 -0.194729 -0.255441 0.220514 0.193119 0.205429 0.195762 0.199420 0.201446 0.195201 0.232253 0.218728 0.186302 0.242575 0.236249 0.392278 0.308245 0.268517 0.256780 0.230845 0.241628 0.228135 0.264816 0.256129 0.225013 0.227756 0.227850 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.255079 -0.308802 -0.160066 -0.068998 0.015050 0.012661 0.012596 0.050723 0.040470 0.018490 0.137769 0.316107 0.310909 -0.022839 -0.278011 0.341929 -0.160015 -0.146574 0.345426 -0.092553 -0.130776 0.016145 0.033028 -0.027591 0.00000 -1.45113976e+00 -2.10792756e+00 -2.84746238e-01 3.59465055e+02 -2.77967417e+01 2.27500807e+02 -1.09656097e+01 -1.80941907e+00 1.61342043e+02 -15.5775 -6.8867 -5.1281 -0.0006 -0.0004 0.0005 1.8310 16.3763 28.7384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5081 15.7684 28.7338 36.1657 46.6845 61.1165 76.8605 94.1396 113.9157 149.9698 167.6683 187.0864 200.2606 222.1799 237.1611 240.1099 281.0733 305.8293 321.4318 329.4037 342.7605 373.2361 387.4292 410.7099 443.5937 449.5025 450.2181 476.0971 480.4467 502.2541 535.7716 548.1828 568.1842 594.8101 605.9695 608.4800 651.6055 690.8813 700.0446 731.2275 760.0755 763.0815 800.8469 804.2194 830.9580 833.3217 850.1629 853.9698 855.5930 881.5907 886.1551 902.1625 904.4232 923.5232 952.3624 953.4475 966.4585 979.2369 981.5521 984.2498 985.5334 995.0387 996.9568 1018.9890 1042.9908 1048.4698 1077.5189 1079.5226 1105.9442 1106.4106 1118.7513 1146.1592 1148.2628 1154.7605 1166.7294 1172.2886 1180.1150 1186.8517 1197.0144 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