Gaussian 09 GINC-KIMIK2033 CBGUSER 000078712 EM64L-G09RevD.01 12-Jun-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 368.11949999999973 0 1 AuxInfo=1/0/N:10,11,7,8,24,22,23,20,21,17,14,6,9,15,18,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47BrOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s1s15s17;s5;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30148.inp" -scrdir="/scratch/" chk=000078712.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 000078712 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 19 19 20 20 21 21 22 22 23 23 24 18 9 12 16 6 7 8 16 19 42 9 25 26 10 27 28 11 29 30 31 32 33 34 35 36 37 38 13 14 15 16 17 39 18 40 18 41 20 21 22 43 23 44 24 45 24 46 47 1.8901 1.4215 1.3704 1.2406 1.4624 1.4624 1.4625 1.4009 1.4166 1.0173 1.5203 1.0983 1.0954 1.5193 1.093 1.0972 1.5193 1.0948 1.0973 1.0983 1.0927 1.0942 1.0956 1.0961 1.0946 1.0954 1.096 1.3913 1.3913 1.3949 1.4563 1.3951 1.0863 1.3949 1.0878 1.3948 1.087 1.3843 1.3844 1.395 1.0796 1.395 1.0864 1.3948 1.0863 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 16 16 19 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 11 11 29 2 2 2 6 6 31 7 7 7 33 33 34 8 8 8 36 36 37 2 2 13 12 12 15 12 12 17 13 13 18 3 3 5 14 14 18 1 1 15 5 5 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 7 8 8 19 42 42 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 16 16 17 39 39 18 40 40 5 13 13 18 41 41 15 17 17 20 21 21 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 116.7976 110.4615 110.4584 110.4537 128.432 117.6195 113.9382 110.6799 111.9978 111.808 109.8809 105.8389 106.3731 111.1868 111.3426 112.1327 104.17 109.921 107.7434 111.1818 110.6123 111.9601 105.666 109.5695 107.5995 108.7491 110.9215 105.5258 110.0701 112.4019 109.1013 112.4836 111.7931 109.5897 108.9863 106.4459 107.2738 112.5519 111.8828 109.4589 109.107 106.3445 107.2109 120.6234 118.8581 120.5185 119.748 121.1005 119.1515 119.7349 121.1204 119.1417 119.9939 120.3227 119.6825 125.1878 118.9894 115.8117 120.0032 119.0767 120.92 120.0159 119.9825 120.0015 119.2629 119.2058 121.5312 119.2338 125.2102 115.5561 119.2269 121.3501 119.423 120.0095 120.0702 119.9202 120.011 120.0004 119.9886 119.9876 120.0068 120.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 42 42 16 16 42 42 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 14 14 2 2 13 13 12 12 16 16 12 12 15 15 12 12 39 39 13 13 40 40 14 14 41 41 5 5 21 21 5 5 20 20 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 46 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 31 32 13 14 9 25 26 9 25 26 10 27 28 10 27 28 11 29 30 11 29 30 3 13 3 13 20 21 20 21 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 17 39 17 39 18 40 18 40 3 5 3 5 18 41 18 41 1 17 1 17 1 15 1 15 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 -150.9247 -29.7436 88.2784 120.0648 -59.9948 59.2749 -63.7167 177.0015 -178.226 58.7824 -60.4994 -177.5014 -61.8223 58.9844 59.9967 175.6759 -63.5174 57.4962 174.5709 -65.431 179.9999 -62.9254 57.0727 -0.0014 -178.7722 -178.7533 2.4759 -0.0058 -179.9163 178.7842 -1.1262 179.2608 57.5592 -64.2734 -56.5284 -178.23 59.9375 57.9392 -63.7624 174.405 -74.7513 48.2522 167.051 165.2196 -71.7769 47.0219 50.0168 173.0203 -68.181 -75.6999 47.5814 166.2727 164.2475 -72.4711 46.2202 48.5912 171.8726 -69.4362 179.8996 -0.0793 -0.0399 179.9813 -179.9103 -0.549 0.0302 179.3915 0.0193 -179.6311 179.9986 0.3482 -148.8716 29.9799 31.1494 -149.9991 0.0 179.8716 -179.374 0.4976 179.9405 0.0106 -0.4069 179.6632 -179.9502 -0.0203 0.1806 -179.8894 -179.9362 0.0968 -0.0279 -179.9949 179.9222 -0.1698 0.0138 179.9219 0.0104 -179.9745 179.9804 -0.0044 0.0179 179.9547 -179.892 0.0449 0.0207 -179.9853 -179.9944 -0.0004 -0.0349 179.9711 -179.9718 0.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 17955 NPrTT= 90234 LenC2= 15563 LenP2D= 47578. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 287 RedAO= T EigKep= 5.15D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00297 0.00420 0.00515 0.00573 0.00733 0.00917 0.01324 0.01459 0.01596 0.01867 0.01970 0.02033 0.02065 0.02141 0.02147 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02170 0.02181 0.02184 0.02210 0.02224 0.02251 0.02307 0.02374 0.03648 0.04235 0.04400 0.04510 0.04853 0.05519 0.05557 0.05560 0.05597 0.05616 0.05701 0.05703 0.05724 0.05769 0.08929 0.09361 0.09554 0.11097 0.12197 0.12805 0.12969 0.13472 0.14633 0.15660 0.15899 0.15963 0.15996 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16027 0.16080 0.16133 0.16205 0.18229 0.18654 0.19804 0.21382 0.21891 0.21966 0.22002 0.22322 0.22449 0.23044 0.23298 0.23544 0.23751 0.24431 0.24564 0.24999 0.25149 0.25797 0.29505 0.30347 0.30650 0.31001 0.33110 0.33830 0.33867 0.33967 0.34100 0.34165 0.34172 0.34189 0.34262 0.34289 0.34358 0.34426 0.34463 0.34587 0.35032 0.35138 0.35190 0.35234 0.35254 0.35276 0.35340 0.35361 0.36455 0.36653 0.36979 0.37540 0.38503 0.39623 0.41807 0.42414 0.42755 0.43066 0.44456 0.44819 0.45696 0.46224 0.46344 0.46480 0.46624 0.46976 0.47821 0.47911 0.51060 0.55917 0.85014 0.85789 RFO step: Lambda=-9.26180580D-08. 1 2 3 0.00196453 0.00000160 0.00000000 0.00000075 0.00000008 0.00000008 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 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 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 3.70865 2.79698 2.66122 2.40552 2.79738 2.81584 2.81187 2.62308 2.68284 1.94921 2.90247 2.10916 2.08692 2.91048 2.09117 2.11431 2.91045 2.08742 2.11475 2.08956 2.09280 2.08781 2.08606 2.08956 2.08936 2.08596 2.08947 2.70339 2.67498 2.67969 2.87104 2.66539 2.06510 2.65063 2.06794 2.66243 2.06658 2.68776 2.69078 2.66779 2.06197 2.66151 2.07505 2.67148 2.07104 2.67440 2.07092 2.06971 2.08597 1.96897 1.98704 1.98375 2.23846 2.00305 2.04168 1.90604 1.96489 1.91713 1.90842 1.89760 1.86848 1.97475 1.87942 1.93906 1.89411 1.91745 1.85412 1.97121 1.87572 1.94354 1.89362 1.91753 1.85754 1.86909 1.91935 1.90691 1.92261 1.93716 1.90839 1.95540 1.92424 1.92508 1.88330 1.87608 1.89798 1.95671 1.92267 1.92574 1.88569 1.87405 1.89719 2.05395 2.12571 2.10353 2.05981 2.22048 2.00290 2.10318 2.10812 2.07189 2.11063 2.03500 2.13756 2.16154 2.09698 2.02466 2.07661 2.09634 2.11024 2.08645 2.08411 2.11262 2.16023 2.03865 2.08431 2.08306 2.08066 2.11947 2.10290 2.08720 2.09308 2.11750 2.07442 2.09127 2.09893 2.08705 2.09720 2.07967 2.10301 2.10050 -3.11869 -1.02969 1.06501 3.14078 -0.00099 1.55496 -0.56829 -2.64863 -2.43398 1.72596 -0.35439 -2.67420 -0.58103 1.44260 1.31310 -2.87691 -0.85328 1.26734 -2.92793 -0.89993 -2.72883 -0.64092 1.38708 -0.00103 3.13715 3.13831 -0.00669 0.00846 -3.13347 -3.13084 0.01041 -3.04279 1.15349 -0.96270 -0.88574 -2.97265 1.19435 1.14872 -0.93819 -3.05438 -1.08745 1.01025 3.10660 3.11099 -1.07450 1.02185 1.09070 -3.09479 -0.99844 -1.08791 1.01260 3.10740 3.11771 -1.06496 1.02983 1.09355 -3.08912 -0.99432 -3.14045 0.00137 0.00132 -3.14005 3.14124 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0.00008 0.00036 0.00064 0.00018 0.00046 -0.00026 0.00006 -0.00007 0.00025 -0.00017 -0.00005 -0.00042 -0.00029 -0.00056 -0.00090 -0.00029 -0.00063 -0.00005 -0.00005 -0.00037 -0.00037 0.00001 0.00005 -0.00012 -0.00008 0.00010 0.00006 0.00010 0.00006 0.00023 0.00036 0.00014 0.00027 -0.00020 -0.00027 -0.00011 -0.00018 -0.00006 -0.00005 -0.00019 -0.00019 0.00000 -0.00001 0.00007 0.00006 -0.00005 -0.00002 -0.00006 -0.00003 0.00008 0.00005 0.00009 0.00006 0.00003 0.00005 0.00010 -0.00002 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00005 0.00000 -0.00004 -0.00003 0.00001 -0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00008 0.00002 0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00006 -0.00019 -0.00003 0.00003 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00007 0.00002 0.00001 0.00005 -0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00015 0.00003 -0.00004 0.00000 0.00010 0.00006 -0.00005 0.00004 0.00010 -0.00004 -0.00002 -0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00014 0.00006 0.00008 -0.00003 0.00007 -0.00004 -0.00007 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00014 0.00007 0.00014 -0.00032 -0.00040 -0.00077 -0.00080 -0.00084 -0.00115 -0.00117 -0.00122 0.00014 0.00018 0.00014 0.00045 0.00049 0.00045 0.00009 0.00007 0.00006 -0.00022 -0.00024 -0.00025 0.00011 0.00003 0.00012 0.00003 -0.00017 -0.00023 -0.00017 -0.00023 0.00036 0.00041 0.00027 0.00041 0.00046 0.00032 0.00039 0.00044 0.00030 0.00029 0.00024 0.00029 0.00022 0.00017 0.00022 0.00027 0.00022 0.00027 0.00010 0.00012 0.00012 0.00014 0.00015 0.00015 0.00011 0.00013 0.00013 -0.00011 -0.00002 -0.00003 0.00006 0.00003 -0.00007 -0.00005 -0.00015 0.00010 0.00013 0.00003 0.00006 -0.00020 -0.00012 -0.00012 -0.00003 0.00005 -0.00006 0.00015 0.00004 -0.00004 -0.00011 -0.00007 -0.00014 -0.00003 0.00003 0.00007 0.00014 -0.00005 -0.00007 0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00008 0.00004 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00007 -0.00007 -0.00002 -0.00002 0.00005 0.00005 0.00007 0.00007 -0.00001 0.00004 0.00025 -0.00005 -0.00006 0.00003 0.00005 0.00001 -0.00004 0.00006 -0.00013 0.00005 -0.00007 0.00002 -0.00004 -0.00013 -0.00006 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00002 -0.00003 -0.00018 0.00005 -0.00005 -0.00001 -0.00009 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 -0.00003 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00014 -0.00016 -0.00037 -0.00002 0.00002 0.00000 0.00010 0.00020 -0.00017 -0.00013 0.00002 -0.00004 -0.00021 0.00024 -0.00009 0.00002 0.00006 -0.00002 0.00006 0.00005 -0.00006 -0.00015 0.00010 -0.00001 -0.00006 -0.00015 -0.00002 0.00027 -0.00010 0.00005 -0.00021 0.00001 0.00015 -0.00005 0.00008 0.00002 0.00012 0.00001 -0.00008 -0.00001 0.00001 -0.00005 -0.00006 -0.00001 0.00006 0.00000 -0.00004 0.00004 -0.00003 -0.00011 0.00014 -0.00007 0.00009 -0.00002 0.00004 -0.00015 0.00011 -0.00008 0.00012 -0.00004 -0.00008 -0.00003 0.00011 -0.00006 0.00002 0.00004 -0.00001 -0.00005 0.00006 -0.00004 -0.00003 0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00040 -0.00020 -0.00024 0.00001 0.00011 -0.00139 -0.00143 -0.00140 -0.00194 -0.00198 -0.00195 0.00118 0.00124 0.00131 0.00163 0.00169 0.00176 0.00033 0.00021 0.00019 0.00002 -0.00010 -0.00012 -0.00036 -0.00009 -0.00019 0.00007 -0.00037 -0.00034 -0.00054 -0.00051 0.00092 0.00099 0.00081 0.00116 0.00123 0.00104 0.00105 0.00112 0.00094 0.00125 0.00105 0.00118 0.00106 0.00086 0.00099 0.00103 0.00084 0.00097 0.00019 0.00027 0.00015 0.00020 0.00027 0.00016 0.00024 0.00032 0.00021 0.00026 0.00063 0.00016 0.00052 -0.00023 -0.00001 -0.00012 0.00010 -0.00007 0.00008 -0.00039 -0.00024 -0.00076 -0.00102 -0.00041 -0.00066 0.00000 -0.00011 -0.00022 -0.00032 -0.00003 -0.00005 -0.00019 -0.00022 0.00007 0.00009 0.00018 0.00020 0.00018 0.00029 0.00015 0.00027 -0.00017 -0.00028 -0.00015 -0.00026 -0.00002 -0.00007 -0.00014 -0.00018 0.00000 -0.00003 0.00012 0.00009 -0.00012 -0.00009 -0.00007 -0.00005 0.00013 0.00010 0.00016 0.00013 3.70864 2.79702 2.66147 2.40547 2.79732 2.81587 2.81193 2.62309 2.68280 1.94927 2.90234 2.10921 2.08685 2.91050 2.09112 2.11418 2.91039 2.08742 2.11470 2.08952 2.09277 2.08776 2.08603 2.08953 2.08930 2.08594 2.08944 2.70321 2.67502 2.67964 2.87104 2.66529 2.06506 2.65056 2.06791 2.66242 2.06654 2.68773 2.69075 2.66772 2.06196 2.66146 2.07502 2.67141 2.07102 2.67437 2.07090 2.06969 2.08604 1.96911 1.98688 1.98338 2.23844 2.00307 2.04168 1.90613 1.96509 1.91696 1.90830 1.89762 1.86844 1.97455 1.87966 1.93898 1.89413 1.91752 1.85410 1.97127 1.87576 1.94348 1.89347 1.91764 1.85753 1.86903 1.91920 1.90689 1.92288 1.93706 1.90844 1.95520 1.92425 1.92523 1.88325 1.87616 1.89800 1.95683 1.92268 1.92566 1.88568 1.87406 1.89714 2.05390 2.12570 2.10359 2.05981 2.22043 2.00294 2.10315 2.10800 2.07203 2.11056 2.03508 2.13754 2.16159 2.09682 2.02477 2.07653 2.09645 2.11020 2.08638 2.08408 2.11273 2.16017 2.03867 2.08435 2.08305 2.08061 2.11953 2.10286 2.08717 2.09315 2.11748 2.07444 2.09127 2.09892 2.08707 2.09719 2.07971 2.10297 2.10050 -3.11909 -1.02989 1.06476 3.14079 -0.00088 1.55357 -0.56972 -2.65004 -2.43592 1.72398 -0.35634 -2.67302 -0.57979 1.44392 1.31472 -2.87523 -0.85152 1.26767 -2.92772 -0.89975 -2.72881 -0.64102 1.38696 -0.00139 3.13706 3.13812 -0.00662 0.00809 -3.13382 -3.13137 0.00990 -3.04187 1.15448 -0.96189 -0.88458 -2.97142 1.19539 1.14978 -0.93706 -3.05343 -1.08620 1.01130 3.10778 3.11205 -1.07364 1.02285 1.09173 -3.09396 -0.99748 -1.08771 1.01287 3.10755 3.11791 -1.06469 1.02999 1.09380 -3.08880 -0.99412 -3.14019 0.00199 0.00148 -3.13952 3.14101 0.00073 -0.00066 -3.14094 -0.00126 3.14021 3.13981 -0.00190 -3.12905 0.01556 0.01312 -3.12546 -0.00041 -3.14136 3.13989 -0.00105 -3.14159 0.00022 0.00014 -3.14125 -3.14074 0.00064 0.00020 3.14158 3.14091 -0.00091 -0.00036 3.14101 -3.14101 0.00118 0.00028 -3.14071 0.00013 -3.14152 -3.14123 0.00031 0.00003 -3.14126 3.14102 -0.00027 0.00018 -3.14153 -3.14136 0.00012 -0.00026 3.14145 3.14103 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000014 0.009149 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.729079e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 19 19 20 20 21 21 22 22 23 23 24 18 9 12 16 6 7 8 16 19 42 9 25 26 10 27 28 11 29 30 31 32 33 34 35 36 37 38 13 14 15 16 17 39 18 40 18 41 20 21 22 43 23 44 24 45 24 46 47 1.9625 1.4801 1.4083 1.2729 1.4803 1.4901 1.488 1.3881 1.4197 1.0315 1.5359 1.1161 1.1044 1.5402 1.1066 1.1188 1.5401 1.1046 1.1191 1.1057 1.1075 1.1048 1.1039 1.1057 1.1056 1.1038 1.1057 1.4306 1.4155 1.418 1.5193 1.4105 1.0928 1.4027 1.0943 1.4089 1.0936 1.4223 1.4239 1.4117 1.0911 1.4084 1.0981 1.4137 1.0959 1.4152 1.0959 1.0952 -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 = -0.0001|-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 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 9 6 6 7 16 16 19 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 11 11 29 2 2 2 6 6 31 7 7 7 33 33 34 8 8 8 36 36 37 2 2 13 12 12 15 12 12 17 13 13 18 3 3 5 14 14 18 1 1 15 5 5 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 7 8 8 19 42 42 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 16 16 17 39 39 18 40 40 5 13 13 18 41 41 15 17 17 20 21 21 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 119.5175 112.8135 113.849 113.6606 128.254 114.7661 116.9798 109.2078 112.5798 109.8435 109.3446 108.7246 107.0562 113.145 107.6829 111.1001 108.5247 109.8619 106.2332 112.9418 107.4706 111.3564 108.4965 109.8664 106.4294 107.0909 109.9709 109.258 110.1576 110.9911 109.3425 112.0363 110.2507 110.2989 107.9051 107.4914 108.746 112.111 110.1611 110.3365 108.042 107.3752 108.7011 117.6829 121.794 120.5231 118.0186 127.2239 114.7575 120.5032 120.7861 118.7107 120.93 116.5967 122.4733 123.8472 120.148 116.0045 118.981 120.1112 120.9077 119.545 119.4109 121.0441 123.7722 116.8058 119.422 119.3508 119.2128 121.4365 120.4875 119.5876 119.9249 121.3236 118.8554 119.821 120.2599 119.5792 120.1609 119.1562 120.4938 120.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 42 42 16 16 42 42 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 14 14 2 2 13 13 12 12 16 16 12 12 15 15 12 12 39 39 13 13 40 40 14 14 41 41 5 5 21 21 5 5 20 20 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 31 32 13 14 9 25 26 9 25 26 10 27 28 10 27 28 11 29 30 11 29 30 3 13 3 13 20 21 20 21 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 17 39 17 39 18 40 18 40 3 5 3 5 18 41 18 41 1 17 1 17 1 15 1 15 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 -178.6876 -58.9966 61.0203 179.9537 -0.0567 89.0924 -32.5606 -151.7556 -139.4568 98.8902 -20.3048 -153.2205 -33.2906 82.655 75.235 -164.8351 -48.8895 72.6135 -167.7579 -51.5622 -156.3506 -36.722 79.4737 -0.059 179.7456 179.8119 -0.3835 0.4847 -179.5348 -179.3838 0.5967 -174.339 66.0899 -55.1588 -50.7492 -170.3203 68.431 65.8169 -53.7542 -175.0028 -62.3062 57.8829 177.9951 178.2466 -61.5643 58.5479 62.4923 -177.3186 -57.2065 -62.3326 58.018 178.0409 178.6315 -61.0179 59.005 62.6561 -176.9934 -56.9705 -179.9344 0.0784 0.0759 -179.9113 179.9799 0.0426 -0.0308 -179.9681 -0.0684 179.9159 179.9204 -0.0953 -179.2376 0.9501 0.7748 -179.0375 -0.0235 -179.9803 179.9151 -0.0417 -179.9978 0.0155 0.0188 -179.9679 -179.9553 0.0314 0.0012 179.9879 179.9507 -0.0687 -0.0293 179.9514 -179.9571 0.0842 0.0243 -179.9344 0.0089 -179.9918 -179.9713 0.028 0.0016 -179.9792 179.9602 -0.0206 0.0169 -179.9909 -179.9824 0.0097 -0.0221 179.9858 179.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.11949999999973 AuxInfo=1/0/N:10,11,7,8,24,22,23,20,21,17,14,6,9,15,18,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47BrOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s1s15s17;s5;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042962 0.000000 5.448947 3.988807 0.000000 9.075202 3.685822 6.401133 0.000000 6.470914 2.580990 2.346227 5.192345 0.000000 8.138664 2.391972 5.245648 1.462364 3.798097 0.000000 9.409455 4.163767 7.461315 1.462374 6.131592 2.402541 0.000000 10.355392 4.794151 7.093627 1.462462 5.800026 2.402569 2.402508 0.000000 6.797235 1.421544 4.852345 2.453609 3.662484 1.520331 2.865566 3.754860 0.000000 10.515002 5.608853 8.693583 2.460230 7.531569 3.758441 1.519295 2.882041 4.244457 0.000000 10.358159 5.033124 6.430459 2.460252 5.369594 2.856842 3.758903 1.519320 4.247610 4.278372 0.000000 4.672684 1.370406 3.538021 4.774116 2.857045 3.610838 5.209757 5.973101 2.378099 6.563214 6.120256 0.000000 4.161789 2.399176 2.326227 5.642687 2.420731 4.432133 6.317594 6.701446 3.458887 7.640401 6.545421 1.391266 0.000000 4.161594 2.377815 4.702906 5.362964 4.224298 4.423664 5.470725 6.708566 2.957309 6.718121 7.079667 1.391257 2.416005 0.000000 2.855874 3.667518 2.809023 6.854176 3.643482 5.734194 7.456432 7.976733 4.628597 8.711084 7.813244 2.409861 1.394946 2.789950 0.000000 5.307204 2.842390 1.240647 5.651809 1.400890 4.374183 6.585726 6.443678 3.876794 7.913606 5.994522 2.479838 1.456309 3.755403 2.458832 0.000000 2.855334 3.653597 4.959459 6.625781 5.025956 5.727658 6.753890 7.982719 4.266788 7.914536 8.265949 2.409807 2.789735 1.395077 2.416039 4.245940 0.000000 1.890072 4.152909 4.181348 7.280800 4.793234 6.281865 7.645215 8.546072 4.954227 8.832585 8.590035 2.782612 2.416034 2.416182 1.394935 3.741614 1.394846 0.000000 7.763449 3.742869 2.997875 5.602674 1.416578 4.297848 6.682903 5.862979 4.612509 8.022232 5.175906 4.240431 3.789362 5.613986 4.933040 2.536971 6.441533 6.156462 0.000000 8.110468 4.838150 2.828472 6.429977 2.416664 5.261268 7.650490 6.576758 5.611176 8.889182 5.622017 5.143547 4.405888 6.522050 5.338721 2.966093 7.185256 6.679107 1.384341 0.000000 8.835828 4.168391 4.364659 5.605956 2.416006 4.345374 6.580173 5.653424 4.932105 7.921341 5.078279 4.962777 4.813467 6.268763 6.039357 3.754359 7.252807 7.154755 1.384398 2.416082 0.000000 9.471300 6.037631 4.152237 7.178060 3.691147 6.122060 8.444177 7.056627 6.711190 9.610082 5.951121 6.475668 5.795767 7.861920 6.723254 4.360386 8.568666 8.069592 2.397612 1.394968 2.789845 0.000000 10.099311 5.515615 5.318842 6.450601 3.690700 5.355704 7.488459 6.205432 6.154885 8.722899 5.440678 6.333083 6.111322 7.653158 7.291990 4.930514 8.625399 8.467446 2.397603 2.789743 1.394998 2.415884 0.000000 10.383457 6.321502 5.233247 7.187284 4.185244 6.162887 8.371236 6.886365 6.945461 9.533559 5.866151 6.982959 6.523849 8.356342 7.585480 5.173999 9.209178 8.869272 2.768666 2.416163 2.416304 1.394843 1.394955 0.000000 8.640913 2.621315 5.681628 2.132637 3.844583 1.098349 2.714179 2.675092 2.157196 4.130910 3.220806 3.980174 4.836675 4.805016 6.189377 4.706467 6.164719 6.753740 4.192649 5.317547 3.912237 6.069839 4.886189 5.885809 0.000000 8.036717 2.568602 4.476930 2.128044 3.190558 1.095394 3.370656 2.684400 2.102465 4.580810 2.504821 3.647813 4.131081 4.702854 5.452543 3.761435 5.897565 6.211920 3.518420 4.317887 3.737995 5.159970 4.685706 5.318006 1.756291 0.000000 8.623343 3.832174 7.292865 2.120552 6.100093 2.686968 1.093035 3.364367 2.518769 2.077506 4.574294 4.679131 5.882195 4.701982 6.900818 6.382494 5.926996 6.919913 6.863780 7.859805 6.903504 8.794448 7.951609 8.835629 3.115980 3.682178 0.000000 9.850355 4.321101 7.845428 2.133364 6.233676 2.678164 1.097153 2.713899 3.246717 2.155901 4.118372 5.487035 6.644639 5.766655 7.841310 6.874113 7.112634 8.043908 6.708251 7.790172 6.398181 8.517601 7.266618 8.283010 2.525331 3.705554 1.769013 0.000000 11.076592 5.724488 7.975375 2.113013 6.830132 3.359742 2.685862 1.094839 4.559595 2.536668 2.098892 6.838181 7.589502 7.468003 8.810594 7.386518 8.706139 9.312608 6.900797 7.536920 6.718041 7.973877 7.205155 7.818953 3.705811 3.665090 3.666649 3.121238 0.000000 10.862455 5.023018 7.560013 2.131464 5.976774 2.727022 2.660797 1.097313 4.133622 3.237205 2.151574 6.313600 7.100694 7.057219 8.432122 6.812323 8.395578 9.007398 5.937793 6.770541 5.476631 7.155399 5.946182 6.779206 2.537331 3.125645 3.692255 2.507046 1.768975 0.000000 6.408607 2.083783 4.693439 2.692142 4.047339 2.159578 3.213906 4.044813 1.098323 4.344052 4.404294 2.506423 3.400189 2.949620 4.393537 3.913168 4.054799 4.662955 5.045602 5.841048 5.587702 6.990877 6.780787 7.402931 3.068798 2.457004 2.750281 3.880085 4.695236 4.662601 0.000000 7.023240 2.011576 5.790407 2.776812 4.511002 2.184428 2.593587 4.133881 1.092732 3.960985 4.932900 2.822241 4.114807 2.939059 5.160893 4.748196 4.282652 5.228664 5.497477 6.587333 5.677263 7.676438 6.911487 7.817705 2.525755 3.041182 1.967445 2.834460 4.835716 4.377983 1.784899 0.000000 11.464424 6.280773 9.265672 2.870329 7.991832 4.202479 2.185673 2.722477 4.977660 1.094248 4.132109 7.346916 8.377942 7.620093 9.522207 8.505125 8.862733 9.739146 8.310781 9.151436 8.069807 9.730911 8.721768 9.531523 4.414312 4.943314 3.013469 2.467670 2.140125 2.878654 5.173607 4.774731 0.000000 10.355966 5.842983 8.571872 2.659259 7.690263 4.033247 2.178168 3.126637 4.428060 1.095565 4.279626 6.662240 7.638777 6.812446 8.630026 7.913145 7.907895 8.750377 8.207081 8.945708 8.264417 9.692266 9.067528 9.748652 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6.181983 0.000000 5.370088 4.271487 0.000000 9.482157 3.732692 7.838159 0.000000 6.640474 2.665272 2.348501 5.749384 0.000000 8.480093 2.426095 6.387308 1.480307 4.275186 0.000000 9.964321 4.439049 8.430531 1.490080 6.377032 2.474299 0.000000 10.688117 4.842182 8.749318 1.487980 6.560889 2.487287 2.492797 0.000000 7.054761 1.480099 5.751479 2.458939 4.027229 1.535918 3.240062 3.694550 0.000000 10.682906 5.635796 9.752840 2.529140 7.796669 3.800474 1.540161 3.182678 4.287259 0.000000 10.607428 5.108009 8.898017 2.524423 6.845167 3.149007 3.825837 1.540142 4.033468 4.325055 0.000000 4.774163 1.408256 3.763178 4.938022 2.995305 3.761202 5.563592 6.104912 2.495548 6.599283 6.237792 0.000000 4.260687 2.429324 2.423068 6.156126 2.466625 4.842933 6.763086 7.248101 3.791938 7.900786 7.364443 1.430573 0.000000 4.243019 2.467281 4.891636 5.258824 4.407671 4.389890 5.813410 6.494281 2.884532 6.560479 6.540399 1.415536 2.471285 0.000000 2.921260 3.716470 2.758837 7.373733 3.719510 6.140141 7.938903 8.508998 4.937492 8.959838 8.549296 2.441976 1.418030 2.815823 0.000000 5.373004 3.004115 1.272947 6.574764 1.388075 5.132279 7.188341 7.516524 4.484023 8.501103 7.696957 2.642794 1.519289 3.913681 2.474567 0.000000 2.924405 3.751707 5.060266 6.653012 5.208734 5.797029 7.157174 7.884343 4.294971 7.817046 7.859379 2.453568 2.858086 1.410462 2.447584 4.371268 0.000000 1.962531 4.219548 4.160741 7.579096 4.915054 6.530129 8.103164 8.778723 5.132695 8.920026 8.759477 2.811637 2.454159 2.429007 1.402652 3.791164 1.408899 0.000000 7.899103 3.881395 2.976645 6.389512 1.419698 4.956125 6.979561 6.994058 5.082512 8.480220 7.338465 4.399833 3.841308 5.815029 4.992931 2.526370 6.623783 6.261994 0.000000 8.235356 5.151868 2.902945 7.811575 2.506678 6.377044 8.377232 8.387356 6.437848 9.880937 8.686978 5.434991 4.573315 6.822529 5.455420 3.071170 7.431264 6.826541 1.422299 0.000000 9.061818 4.173257 4.377421 5.796920 2.422043 4.492136 6.357778 6.194367 5.046904 7.891938 6.655416 5.064691 4.854682 6.447349 6.141261 3.755996 7.455986 7.308338 1.423897 2.457669 0.000000 9.625606 6.327390 4.266611 8.573976 3.773769 7.210239 9.101960 8.985791 7.502093 10.635746 9.328121 6.758792 5.969845 8.162431 6.865446 4.477343 8.825342 8.238224 2.446282 1.411733 2.813757 0.000000 10.336960 5.568997 5.376198 6.807184 3.724996 5.629620 7.303884 7.003328 6.360662 8.835252 7.491084 6.469322 6.189136 7.855247 7.419995 4.972909 8.846897 8.639837 2.458862 2.837252 1.408408 2.439431 0.000000 10.599334 6.517616 5.340939 8.152331 4.261638 6.909924 8.644774 8.389820 7.485863 10.182520 8.811329 7.213836 6.670347 8.627886 7.741768 5.273951 9.467732 9.059723 2.843995 2.463038 2.448543 1.413684 1.415232 0.000000 8.684778 2.589145 6.098705 2.169292 3.890773 1.116121 2.597278 3.106489 2.177263 4.105775 4.030072 3.952577 4.834177 4.782610 6.186249 4.890678 6.149868 6.732211 4.397154 5.804967 3.824593 6.557602 4.911039 6.199796 0.000000 8.722546 2.700121 6.293935 2.126208 4.142990 1.104351 3.376177 2.513048 2.160476 4.639094 2.748977 4.026529 4.960298 4.780631 6.285477 5.085043 6.149769 6.778846 4.687676 6.078723 4.153281 6.843565 5.227171 6.500178 1.785603 0.000000 9.178730 3.922792 7.782959 2.108699 5.869389 2.515792 1.106597 3.408154 2.882249 2.163247 4.623014 4.920729 6.082754 5.156073 7.200206 6.565809 6.447267 7.350878 6.572837 7.936592 6.119842 8.749148 7.157860 8.423702 2.424548 3.585483 0.000000 10.751696 5.013940 8.732585 2.161598 6.571993 2.944912 1.118843 2.697489 4.008140 2.189711 4.208082 6.236986 7.311779 6.664132 8.559802 7.530866 8.019997 8.862137 6.959771 8.321142 6.157350 8.891044 6.928049 8.289607 2.727890 3.705422 1.780053 0.000000 11.481341 5.761326 9.759634 2.102654 7.574463 3.402775 2.551937 1.104614 4.505707 2.731826 2.161400 6.982067 8.184973 7.247055 9.413935 8.515313 8.619566 9.598710 8.006399 9.402619 7.167057 9.971804 7.918970 9.322656 3.933666 3.591048 3.624749 2.677245 0.000000 11.141934 5.072199 8.651018 2.163148 6.364313 2.717556 2.940550 1.119075 4.165853 3.876983 2.189927 6.429946 7.425743 7.028344 8.763622 7.467958 8.433444 9.196813 6.573800 7.923268 5.599423 8.369637 6.237688 7.641042 3.003641 2.558325 3.793545 2.733399 1.780940 0.000000 6.986138 2.128691 6.209346 2.763058 4.661823 2.179963 3.789017 3.776539 1.105750 4.577163 3.713243 2.789345 4.130215 2.834186 5.125679 4.977744 4.172135 5.139295 5.760576 7.077946 5.775657 8.168730 7.081112 8.186448 3.093637 2.459110 3.628919 4.665241 4.566137 4.427567 0.000000 7.000917 2.120950 6.203141 2.688200 4.635645 2.191844 2.971304 4.122361 1.107464 3.832691 4.679657 2.793002 4.128525 2.852546 5.130019 4.966784 4.191010 5.151752 5.728258 7.053558 5.729347 8.139503 7.034104 8.147542 2.584253 3.090099 2.336785 3.846049 4.730832 4.675912 1.805645 0.000000 11.553055 6.347036 10.500890 2.841717 8.456213 4.278601 2.206714 2.948780 4.962091 1.104820 4.008156 7.383531 8.691340 7.372407 9.790856 9.238693 8.653890 9.770760 9.057699 10.468834 8.355519 11.148788 9.210926 10.596392 4.668541 4.927429 3.101082 2.571381 2.160153 3.651908 5.119992 4.686048 0.000000 10.074595 5.483942 9.675950 2.780438 7.872778 3.959014 2.183494 3.599450 4.071736 1.103897 4.435601 6.271853 7.642831 6.013429 8.586853 8.422178 7.192585 8.390144 8.712259 10.112737 8.277520 10.982245 9.334575 10.649255 4.455930 4.802754 2.511765 3.107751 3.267482 4.481218 4.171623 3.521517 1.785815 0.000000 11.143820 6.296185 10.263147 3.477120 8.352463 4.607247 2.185498 4.156336 5.046299 1.105749 5.391020 7.205026 8.458760 7.151567 9.481506 9.042012 8.349158 9.430074 9.002773 10.370225 8.411717 11.096211 9.308291 10.631819 4.706712 5.522335 2.493612 2.511703 3.648642 4.701857 5.457940 4.434263 1.782604 1.796059 0.000000 9.960014 4.516704 8.045392 2.838364 6.056449 2.909515 4.290221 2.208255 3.688205 5.041055 1.105641 5.615488 6.629134 6.043152 7.815941 6.886624 7.332928 8.115436 6.544475 7.850092 5.950525 8.517588 6.824254 8.080409 3.806457 2.189036 4.903292 4.682568 3.100507 2.574154 3.324314 4.540383 4.900268 5.094982 6.099332 0.000000 10.366513 5.291090 9.242199 2.774941 7.326048 3.554010 3.998257 2.182293 4.077886 4.185989 1.103843 6.258734 7.488395 6.319250 8.561135 8.024523 7.572355 8.593831 7.985761 9.345710 7.441123 10.096985 8.381398 9.681306 4.560579 3.348087 4.742907 4.607030 2.505345 3.107036 3.536096 4.596053 3.876095 4.042160 5.286473 1.787986 0.000000 11.633142 6.125527 9.752240 3.473385 7.667630 4.130564 4.635215 2.185926 5.114958 5.024226 1.105702 7.275309 8.346747 7.614945 9.546246 8.584914 8.920640 9.794231 8.024352 9.328728 7.229079 9.849922 7.909306 9.224530 4.903808 3.628785 5.531291 4.844290 2.495720 2.510923 4.798026 5.770738 4.501723 5.231866 6.046412 1.781901 1.795472 0.000000 5.083924 2.729069 5.883238 4.658575 5.098922 4.065743 5.183971 5.907157 2.539315 5.743803 5.953497 2.186658 3.465778 1.092802 3.908522 4.821006 2.159748 3.413861 6.458266 7.583884 6.895609 8.870759 8.295612 9.198358 4.618576 4.562501 4.602698 6.137608 6.554728 6.576284 2.300650 2.329339 6.531920 5.093659 6.364948 5.604511 5.602157 7.041480 0.000000 3.060103 4.570871 2.316532 8.288654 3.955455 6.987121 8.850309 9.381554 5.890134 9.936535 9.421525 3.417637 2.144246 3.909610 1.094308 2.575636 3.452389 2.193895 5.035742 5.206164 6.325395 6.581834 7.494094 7.613792 6.940238 7.063941 8.102489 9.399209 10.320078 9.551752 6.121706 6.123485 10.767005 9.612639 10.437488 8.633792 9.498768 10.384703 5.002397 0.000000 3.034045 4.638934 6.122217 7.141972 6.285189 6.465461 7.591669 8.375830 4.931304 8.056680 8.304264 3.443768 3.951675 2.175544 3.440536 5.464238 1.093589 2.182608 7.702959 8.524819 8.494810 9.918306 9.893164 10.546562 6.903862 6.869386 6.901155 8.531322 9.022044 9.030257 4.674834 4.698715 8.885205 7.313400 8.562168 7.863928 7.882406 9.363536 2.484093 4.364157 0.000000 6.778269 1.782407 3.220572 4.725600 1.031477 3.252430 5.386321 5.580857 3.040631 6.793241 5.908000 2.510763 2.523023 3.897360 3.924172 2.047016 4.920597 4.913631 2.099572 3.404337 2.554137 4.545838 3.960059 4.781833 2.931307 3.189034 4.917752 5.636358 6.582728 5.452747 3.731200 3.698678 7.440949 6.864539 7.386508 5.179127 6.365091 6.774008 4.416736 4.412182 5.946334 0.000000 7.545137 5.382247 2.187926 8.412491 2.753475 6.946243 8.985746 9.091085 6.778023 10.450470 9.327737 5.379897 4.289220 6.694835 4.919033 2.785540 7.103416 6.320070 2.174490 1.091150 3.442812 2.188701 3.928340 3.456740 6.444688 6.693375 8.462067 9.029001 10.118325 8.723163 7.360689 7.345483 11.097936 10.588727 10.937309 8.457876 9.899053 10.027017 7.566288 4.485119 8.188369 3.769733 0.000000 9.071327 3.588896 4.881182 4.724825 2.624951 3.472748 5.306333 5.111812 4.211820 6.836297 5.649984 4.703625 4.811095 6.006514 6.190876 4.010057 7.153865 7.215020 2.185691 3.451586 1.098069 3.911825 2.175405 3.442691 2.801323 3.162322 5.146415 5.113860 6.074880 4.533196 4.962697 4.906186 7.269567 7.244221 7.389826 5.021342 6.441352 6.252401 6.299626 6.557930 8.137479 2.301669 4.347625 0.000000 10.046779 7.286554 4.697793 9.660697 4.664826 8.285214 10.180529 10.076377 8.516604 11.712791 10.389059 7.597072 6.676142 8.978025 7.417418 5.157721 9.527617 8.814861 3.434553 2.165049 3.909693 1.095947 3.434340 2.177277 7.637229 7.913903 9.800021 9.967883 11.065612 9.456100 9.163574 9.138741 12.239002 12.048136 12.157064 9.554676 11.151742 10.897002 9.748921 6.987360 10.619666 5.516436 2.509896 5.007760 0.000000 11.231390 6.080544 6.410409 6.698826 4.591281 5.696559 7.144744 6.710478 6.655173 8.641856 7.269966 7.129921 7.019053 8.471549 8.310656 5.908120 9.558869 9.470989 3.448364 3.933119 2.169875 3.436315 1.095886 2.182273 4.965233 5.276186 7.134303 6.633616 7.548771 5.823757 7.373306 7.319652 8.913818 9.244344 9.096603 6.706427 8.236412 7.570839 8.796418 8.463963 10.573410 4.639183 5.024179 2.497154 4.345458 0.000000 11.656597 7.573912 6.355942 8.982545 5.356728 7.811460 9.439771 9.111411 8.485753 10.967406 9.547652 8.303319 7.762507 9.716345 8.815843 6.354209 10.562946 10.143543 3.939233 3.453918 3.441860 2.183905 2.183764 1.095243 7.080671 7.375876 9.273607 8.993726 10.003149 8.281708 9.186156 9.145999 11.327022 11.498372 11.389538 8.848401 10.470083 9.870511 10.269366 8.650130 11.641745 5.856261 4.362221 4.348144 2.514476 2.519243 0.000000 0.1682243 0.0995825 0.0654233 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17955 NPrTT= 90234 LenC2= 15086 LenP2D= 45717. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 287 RedAO= T EigKep= 5.48D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 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= 273 275 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1009.33254428025 -1009.32343036488 0.009113915367 -1009.57199762133 -0.248567256442 -1008.86135784186 0.710639779471 -1009.73030192806 -0.868944086209 -1009.78047748134 -0.050175553280 -1009.78822007941 -0.007742598063 -1009.78860965933 -0.000389579924 -1009.78872165601 -0.000111996679 -1009.78872644159 -0.000004785576 -1009.78872687883 -0.000000437246 -1009.78872694923 -0.000000070395 -1009.78872696084 -0.000000011612 -1009.78872696182 -0.000000000983 -1009.78872696195 -0.000000000126 -1009.78872696198 -0.000000000033 -1009.78872696 16 9.976113221816e+02 -6.319869626372e+03 2.325556512168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=866235443. IVT= 269195 IEndB= 269195 NGot= 939524096 MDV= 85232446 LenX= 85232446 LenY= 85149636 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= 41328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17193283e+00 1.52040129e+00 -1.21807530e+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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024643228 -0.003691911 0.006132783 -0.012487935 -0.027619144 -0.015420292 0.003267079 -0.030100257 0.034040577 0.005927836 -0.001002257 0.000416027 0.003287656 -0.009082585 -0.003426391 0.011509849 -0.005722305 0.005184406 0.003305340 0.017799163 0.011673403 -0.004315683 -0.005271752 0.019234100 -0.006196627 0.022871777 0.000470012 -0.006793743 0.011654253 -0.003702989 -0.009469738 -0.009263516 0.001762206 0.011806286 0.015081231 -0.005406460 0.001231433 0.000281884 -0.011038953 0.009310789 0.009257646 -0.001581657 0.013159350 -0.006511126 0.004582015 -0.024204211 0.003146485 -0.019551149 0.006417234 0.013185277 -0.005254915 -0.012542661 -0.001166812 -0.000719337 0.036673313 0.017077660 0.011028748 -0.008505957 -0.026613886 0.025295008 -0.013838476 0.004465859 -0.016759859 -0.003230883 -0.003717164 0.002022365 -0.006283857 0.002038007 -0.007713451 -0.013576533 -0.010948316 0.001024056 -0.004202100 -0.002559759 -0.014461919 -0.003403400 -0.001783143 0.004993870 0.007997569 -0.004821477 -0.001245311 -0.004588701 -0.002591964 -0.014317826 0.001225027 0.008085847 -0.000602859 -0.006578845 -0.000733225 -0.013667759 0.001031782 0.001731047 0.005457157 -0.001526578 0.011126369 -0.001507809 -0.006341645 0.000674374 0.001460490 0.001511440 -0.002185535 0.005228507 0.001660291 0.005967537 -0.003188492 0.002221335 -0.006099369 -0.001208946 0.004619873 0.001334341 0.003398501 -0.006553676 -0.000956556 0.001931087 -0.002943135 0.004248368 -0.002192208 -0.003170554 -0.004169128 0.002712789 0.004637378 0.002653684 -0.000822746 0.002067145 0.008252620 0.000756055 0.010485110 0.007716042 -0.000183234 0.002199452 0.005216276 -0.004791665 0.000330194 -0.003785282 0.004810340 -0.004281068 0.000572531 -0.004687931 -0.005489985 -0.004041810 -0.000160345 0.036673313 0.010064676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.83115277244 -1009.83116509236 -0.000012319928 -1009.83116507174 0.000000020628 -1009.83116512065 -0.000000048916 -1009.83116512378 -0.000000003131 -1009.83116512521 -0.000000001431 -1009.83116512534 -0.000000000126 -1009.83116512539 -0.000000000050 -1009.83116513 8 9.958686621494e+02 -6.168105368982e+03 2.250556148120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=866235443. IVT= 269195 IEndB= 269195 NGot= 939524096 MDV= 85232446 LenX= 85232446 LenY= 85149636 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= 41328 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824498 -18.734263 -14.032928 -14.006327 -10.008570 -9.995002 -9.976123 -9.966388 -9.951636 -9.945006 -9.939143 -9.935683 -9.935519 -9.933606 -9.931957 -9.925032 -9.908506 -9.907613 -9.902759 -9.901314 -9.895669 -9.895392 -9.895357 -0.997240 -0.948009 -0.858335 -0.854276 -0.810169 -0.768684 -0.755896 -0.721961 -0.711676 -0.701110 -0.680235 -0.674420 -0.671248 -0.650517 -0.602128 -0.596402 -0.574625 -0.565534 -0.554041 -0.548308 -0.528383 -0.512689 -0.503450 -0.484649 -0.465386 -0.461971 -0.447807 -0.440056 -0.430082 -0.425065 -0.420450 -0.414210 -0.404624 -0.396233 -0.394349 -0.391007 -0.384280 -0.381032 -0.373373 -0.366077 -0.358273 -0.356350 -0.350476 -0.348258 -0.337142 -0.334387 -0.327164 -0.324875 -0.323884 -0.320279 -0.317259 -0.307503 -0.306042 -0.302061 -0.298006 -0.270623 -0.262367 -0.254945 -0.243389 -0.224268 -0.211818 -0.206942 -0.192612 -0.179970 -0.086240 -0.049760 -0.047432 -0.035540 -0.029781 0.013625 0.017855 0.046789 0.051189 0.055097 0.058597 0.066232 0.069943 0.072334 0.087200 0.097615 0.098879 0.101063 0.105098 0.110672 0.113031 0.122231 0.127040 0.129372 0.133424 0.137226 0.140624 0.150147 0.152531 0.158917 0.160711 0.162461 0.166427 0.167062 0.172447 0.175833 0.176798 0.183224 0.191009 0.191992 0.194435 0.198559 0.203834 0.214161 0.218702 0.228081 0.232542 0.239317 0.245332 0.255251 0.257149 0.259164 0.264447 0.270183 0.270750 0.275977 0.287145 0.289328 0.292405 0.292751 0.296649 0.304892 0.309398 0.314261 0.318680 0.325220 0.330829 0.336056 0.336734 0.346901 0.351212 0.352327 0.362762 0.367341 0.369253 0.371760 0.377337 0.381858 0.384796 0.387959 0.391916 0.396086 0.399094 0.401548 0.407974 0.412612 0.415958 0.419834 0.427568 0.431473 0.435884 0.437597 0.446469 0.452195 0.458184 0.464072 0.468446 0.481211 0.482605 0.486133 0.489073 0.494539 0.500363 0.505529 0.536204 0.556312 0.573989 0.584147 0.591060 0.598559 0.602234 0.613807 0.627871 0.630757 0.642696 0.660766 0.680321 0.701341 0.711942 0.724086 0.750365 0.778777 0.786151 0.795259 0.796530 0.835046 0.854731 0.868581 0.885378 0.888972 0.889822 0.910382 0.914861 0.917471 0.931134 0.944512 0.950120 0.955232 0.967470 0.972048 0.982349 0.997504 1.017005 1.020981 1.031859 1.040775 1.047312 1.054924 1.070827 1.083300 1.088704 1.093752 1.103808 1.114287 1.118321 1.127791 1.154688 1.163937 1.170099 1.190094 1.214692 1.240128 1.254213 1.284213 1.304116 1.326409 1.338151 1.359190 1.368957 1.415272 1.444010 1.460976 1.498927 1.514907 1.738753 1.778550 7.634597 22.255843 22.326345 22.476123 22.486585 22.515796 22.540254 22.554028 22.557721 22.560969 22.600610 22.611666 22.629140 22.634228 22.637167 22.664729 22.685298 22.687381 22.768486 22.777638 31.519618 31.533963 41.532736 41.572836 29.116340 29.117360 22.043463 22.049786 15.956869 15.955944 15.958240 15.956736 15.957060 15.957193 15.953215 15.959262 15.954708 15.959311 15.954087 15.953174 15.954561 15.956066 15.955794 15.956227 15.957078 15.957078 15.954505 2.519936 2.441332 2.102148 1.732403 1.448759 1.520728 1.048323 1.427892 1.632489 1.394365 1.589760 1.600648 1.652701 1.584377 1.551889 1.630698 1.380724 1.502064 1.519319 1.540192 1.345442 1.566277 1.512504 1.340828 1.317555 1.197184 1.214894 1.198696 1.258234 1.493791 1.303859 1.116723 1.237170 1.152039 1.347928 1.212290 1.321829 1.354801 1.295382 1.365610 1.686367 1.428540 1.093817 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-0.66722 0.49067 -0.61476 -0.01906 -0.49543 0.17864 0.20321 0.20465 -0.17997 -0.54372 0.22551 -0.19966 -0.35580 0.45540 -1.00687 1.58789 0.87802 -2.12250 -0.57648 -0.05713 -1.52680 0.33956 0.79524 0.11338 0.47573 -1.37706 1.18088 0.90724 -0.76509 -0.78202 -1.29960 -0.12900 -1.80300 -0.59679 -0.02174 -0.06904 -0.06266 -0.04423 -0.04288 -0.00298 0.01800 0.00551 -0.00785 0.15011 -0.01482 -0.02252 -0.02438 -0.00006 -0.00544 -0.00902 0.00782 -0.00169 -0.00798 0.00157 -0.00871 -0.05537 0.01762 -0.03731 -0.00473 0.00497 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21416 0.78627 0.93194 1.36812 1.35831 0.18060 0.53530 0.55664 0.00865 0.02777 0.02135 1.13226 0.85948 0.93197 0.91428 1.03130 1.10592 1.31033 0.25946 0.33674 0.47930 1.13250 0.85920 0.97022 0.86662 1.24032 1.09861 1.04176 0.40069 0.27645 0.39509 1.15937 0.83096 0.82553 0.75626 1.03308 1.01093 0.96951 0.21864 0.18359 0.12292 1.15913 0.83105 0.82277 0.76814 0.97437 1.01873 1.13186 0.10046 0.21069 0.46609 1.17431 0.81414 0.72933 0.66537 0.85342 0.82947 0.95699 0.06675 0.09983 0.21816 1.17436 0.81425 0.73465 0.61839 0.93960 0.88110 0.79840 0.19596 0.08371 0.09177 1.17436 0.81427 0.73432 0.61589 0.81893 0.94499 0.85774 0.11247 0.20081 0.05473 1.17448 0.81403 0.75271 0.61539 0.87267 0.72139 0.97269 0.06589 0.07806 0.21042 1.17425 0.81435 0.72695 0.67642 0.92533 0.85988 0.92080 0.23197 0.11801 0.21881 1.17426 0.81435 0.72691 0.67982 0.92024 0.92313 0.86224 0.21786 0.22966 0.12119 1.17444 0.81384 0.77046 0.33097 0.75344 0.95472 0.82212 -0.02055 -0.11512 0.18785 1.17432 0.81383 0.74682 0.51816 0.91408 0.88485 0.81404 -0.06074 -0.08937 0.24195 1.17430 0.81411 0.74838 0.52331 0.91254 0.92586 0.80450 0.01740 0.14236 0.27410 1.17438 0.81392 0.75511 0.56918 0.90676 0.96327 0.74464 -0.00082 0.10676 0.19182 1.17450 0.81396 0.78471 0.25453 0.84998 0.88723 0.75840 0.11869 0.05407 0.16806 1.17440 0.81404 0.75563 0.53676 0.92067 0.92636 0.76198 0.02210 0.06693 0.21511 1.17448 0.81400 0.74122 0.70117 0.76261 0.94126 0.83462 -0.02691 0.03156 0.26977 1.17440 0.81411 0.76664 0.30775 0.87997 0.88744 0.80160 -0.13879 -0.15666 0.19458 1.17436 0.81408 0.75303 0.55028 0.97164 0.88822 0.76247 0.15893 0.04465 0.23149 1.17434 0.81407 0.74757 0.55373 0.90381 0.92689 0.79448 0.07657 0.18857 0.26522 1.17442 0.81411 0.75591 0.53345 0.91311 0.93774 0.75034 -0.05161 0.14174 0.24472 1.17442 0.81415 0.75609 0.51407 0.93290 0.91253 0.75875 0.12803 -0.03073 0.24016 1.17440 0.81419 0.75376 0.52906 0.92284 0.91583 0.76849 0.07104 0.05724 0.24923 0.51141 0.27773 0.51509 0.25785 0.51818 0.27574 0.51244 0.28891 0.51765 0.27205 0.51292 0.29412 0.51280 0.25132 0.51450 0.26508 0.51210 0.27688 0.50897 0.26640 0.50900 0.27797 0.51241 0.27875 0.50888 0.26298 0.50894 0.27661 0.51524 0.22768 0.50246 0.19657 0.51204 0.23535 0.47660 0.14184 0.50546 0.18378 0.51680 0.26591 0.51580 0.25840 0.51633 0.26146 0.51583 0.25670 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 Br O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.010891 -0.361050 -0.281466 -0.110786 -0.483313 -0.407776 -0.332194 -0.328520 -0.277714 -0.666787 -0.669662 0.327836 0.042068 -0.336847 -0.225022 0.135876 -0.193975 -0.243792 0.468961 -0.349148 -0.445248 -0.213943 -0.200369 -0.256088 0.210863 0.227061 0.206074 0.198646 0.210303 0.192961 0.235880 0.220423 0.211024 0.224629 0.213033 0.208841 0.228132 0.214455 0.257083 0.300966 0.252611 0.381557 0.310760 0.217291 0.225798 0.222211 0.227466 0.00000 -2.13197056e+00 2.31900971e+00 3.77738704e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4189 5.8943 0.0960 8.0073 -155.9521 -147.4056 -156.7218 5.3443 0.9567 -0.1061 -2.5922 5.9542 -3.3620 5.3443 0.9567 -0.1061 -258.9483 5.5597 6.7674 -84.9355 33.4997 0.0091 -53.7086 19.1130 -13.9070 -2.2612 -9494.1661 -7411.9344 -830.0680 458.0678 -207.0912 588.3445 -322.7572 -232.3322 -423.2111 -2696.2445 -1751.4792 -1474.3376 -73.7719 -4.1672 94.2335 0 -1009.8311651 6.651E-9 2.257E-5 -1.9272614,4.4268111,-2.4995496,3.9733645,0.7112793,-0.0788608 C01 [X(C19H23Br1N2O2)] -2.1319706 2.3190097 0.0377739 @ -0.000006105 0.000003358 0.000001899 -0.000090210 -0.000021111 0.000002855 -0.000007687 0.000045588 0.000015545 0.000036633 0.000033855 0.000029517 0.000002333 -0.000026137 -0.000004752 0.000022858 -0.000017753 -0.000008279 -0.000031245 -0.000024148 -0.000024020 -0.000046982 -0.000027242 -0.000009120 -0.000057613 0.000040575 0.000011017 0.000001927 0.000006145 -0.000001854 0.000009543 -0.000005456 -0.000017666 0.000139412 -0.000077470 -0.000021588 -0.000014750 0.000053850 0.000028225 0.000043505 0.000027172 -0.000004630 0.000018162 0.000002194 0.000007402 -0.000001412 -0.000025298 -0.000030170 -0.000020899 0.000019352 0.000006838 -0.000040921 -0.000010399 -0.000004988 -0.000017741 0.000001405 -0.000000403 -0.000009049 0.000003691 -0.000006139 -0.000004684 -0.000006835 -0.000000540 0.000003696 0.000013936 0.000008083 0.000015028 -0.000002473 0.000002034 0.000021984 0.000010718 0.000007065 0.000003489 -0.000021204 0.000003929 0.000005496 0.000021418 -0.000015284 -0.000010834 0.000006877 -0.000003957 0.000022904 0.000005855 0.000014072 0.000001574 -0.000001177 0.000010178 0.000008869 0.000014105 -0.000004968 0.000014254 -0.000025475 -0.000011135 -0.000010692 -0.000001938 0.000004330 0.000008213 -0.000012406 -0.000004933 -0.000008834 -0.000004731 -0.000007658 -0.000002267 -0.000003593 0.000009011 -0.000005742 0.000018562 0.000002437 -0.000008618 -0.000003634 0.000001579 0.000003194 -0.000000844 -0.000008852 -0.000004182 -0.000016926 0.000002562 0.000002506 0.000012755 0.000001196 0.000000693 -0.000011944 -0.000008848 -0.000012262 0.000013851 0.000008224 0.000000836 0.000002244 0.000007804 0.000007654 -0.000009434 0.000006900 0.000000199 0.000004782 0.000002957 0.000007409 -0.000006651 0.000003986 0.000010361 0.000001991 0.000000139 368.11949999999973 AuxInfo=1/0/N:10,11,7,8,24,22,23,20,21,17,14,6,9,15,18,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47BrOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s1s15s17;s5;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000078712 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.11949999999973 0 1 AuxInfo=1/0/N:10,11,7,8,24,22,23,20,21,17,14,6,9,15,18,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47BrOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s1s15s17;s5;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32482.inp" -scrdir="/scratch/" chk=000078712-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 000078712 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000044 0.089045 0.025111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.443399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.8493755151 287 663 287 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 47 47 47 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 0 368.11949999999973 AuxInfo=1/0/N:10,11,7,8,24,22,23,20,21,17,14,6,9,15,18,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47BrOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s1s15s17;s5;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.181983 0.000000 5.370088 4.271487 0.000000 9.482157 3.732692 7.838160 0.000000 6.640475 2.665273 2.348501 5.749384 0.000000 8.480093 2.426094 6.387308 1.480308 4.275186 0.000000 9.964321 4.439049 8.430532 1.490080 6.377032 2.474299 0.000000 10.688117 4.842181 8.749318 1.487980 6.560889 2.487286 2.492796 0.000000 7.054761 1.480098 5.751479 2.458939 4.027229 1.535919 3.240062 3.694550 0.000000 10.682906 5.635795 9.752840 2.529139 7.796668 3.800473 1.540160 3.182677 4.287259 0.000000 10.607428 5.108009 8.898017 2.524423 6.845167 3.149007 3.825837 1.540142 4.033468 4.325055 0.000000 4.774163 1.408256 3.763178 4.938022 2.995305 3.761202 5.563591 6.104912 2.495547 6.599282 6.237791 0.000000 4.260687 2.429324 2.423067 6.156127 2.466625 4.842933 6.763086 7.248101 3.791938 7.900786 7.364444 1.430574 0.000000 4.243019 2.467282 4.891636 5.258824 4.407671 4.389891 5.813410 6.494281 2.884532 6.560478 6.540399 1.415536 2.471285 0.000000 2.921260 3.716470 2.758837 7.373733 3.719511 6.140141 7.938902 8.508998 4.937492 8.959838 8.549296 2.441976 1.418030 2.815822 0.000000 5.373004 3.004116 1.272947 6.574765 1.388075 5.132279 7.188341 7.516524 4.484024 8.501102 7.696957 2.642794 1.519289 3.913682 2.474567 0.000000 2.924405 3.751707 5.060266 6.653012 5.208734 5.797029 7.157173 7.884342 4.294971 7.817046 7.859379 2.453568 2.858086 1.410461 2.447583 4.371268 0.000000 1.962530 4.219549 4.160742 7.579096 4.915055 6.530129 8.103164 8.778722 5.132695 8.920026 8.759477 2.811638 2.454160 2.429007 1.402652 3.791165 1.408899 0.000000 7.899103 3.881395 2.976645 6.389513 1.419698 4.956125 6.979561 6.994058 5.082512 8.480220 7.338465 4.399833 3.841308 5.815030 4.992931 2.526370 6.623783 6.261994 0.000000 8.235356 5.151868 2.902945 7.811576 2.506677 6.377043 8.377232 8.387356 6.437847 9.880936 8.686978 5.434991 4.573315 6.822529 5.455420 3.071170 7.431263 6.826541 1.422299 0.000000 9.061817 4.173256 4.377420 5.796920 2.422043 4.492136 6.357778 6.194367 5.046904 7.891937 6.655415 5.064691 4.854682 6.447349 6.141260 3.755996 7.455985 7.308338 1.423897 2.457669 0.000000 9.625607 6.327390 4.266611 8.573976 3.773769 7.210239 9.101960 8.985791 7.502094 10.635746 9.328121 6.758792 5.969845 8.162432 6.865446 4.477343 8.825342 8.238225 2.446283 1.411734 2.813757 0.000000 10.336960 5.568997 5.376199 6.807185 3.724996 5.629620 7.303884 7.003329 6.360662 8.835251 7.491084 6.469322 6.189137 7.855248 7.419996 4.972909 8.846897 8.639838 2.458863 2.837252 1.408409 2.439431 0.000000 10.599334 6.517616 5.340939 8.152331 4.261638 6.909923 8.644774 8.389820 7.485863 10.182519 8.811329 7.213835 6.670347 8.627886 7.741769 5.273951 9.467731 9.059724 2.843995 2.463038 2.448543 1.413684 1.415231 0.000000 8.684779 2.589145 6.098706 2.169292 3.890774 1.116121 2.597278 3.106489 2.177263 4.105774 4.030072 3.952578 4.834178 4.782611 6.186249 4.890679 6.149868 6.732212 4.397155 5.804968 3.824593 6.557603 4.911040 6.199796 0.000000 8.722547 2.700121 6.293936 2.126208 4.142990 1.104350 3.376178 2.513048 2.160476 4.639094 2.748977 4.026529 4.960298 4.780632 6.285478 5.085043 6.149769 6.778846 4.687675 6.078723 4.153280 6.843565 5.227170 6.500177 1.785603 0.000000 9.178730 3.922792 7.782959 2.108698 5.869389 2.515792 1.106597 3.408153 2.882249 2.163246 4.623013 4.920729 6.082754 5.156073 7.200206 6.565809 6.447267 7.350878 6.572837 7.936591 6.119842 8.749149 7.157860 8.423702 2.424547 3.585482 0.000000 10.751696 5.013940 8.732585 2.161598 6.571993 2.944913 1.118844 2.697488 4.008140 2.189710 4.208082 6.236986 7.311780 6.664133 8.559802 7.530867 8.019997 8.862138 6.959771 8.321142 6.157350 8.891045 6.928049 8.289607 2.727890 3.705422 1.780053 0.000000 11.481341 5.761325 9.759634 2.102654 7.574464 3.402775 2.551937 1.104614 4.505707 2.731826 2.161400 6.982067 8.184974 7.247055 9.413935 8.515313 8.619565 9.598710 8.006399 9.402619 7.167057 9.971805 7.918971 9.322656 3.933666 3.591048 3.624749 2.677245 0.000000 11.141935 5.072199 8.651019 2.163149 6.364314 2.717556 2.940550 1.119075 4.165854 3.876982 2.189927 6.429946 7.425744 7.028344 8.763623 7.467958 8.433443 9.196814 6.573800 7.923268 5.599423 8.369637 6.237688 7.641042 3.003641 2.558325 3.793545 2.733399 1.780940 0.000000 6.986138 2.128690 6.209346 2.763058 4.661823 2.179963 3.789017 3.776539 1.105749 4.577162 3.713243 2.789345 4.130215 2.834187 5.125679 4.977745 4.172135 5.139295 5.760576 7.077947 5.775657 8.168730 7.081113 8.186448 3.093637 2.459110 3.628918 4.665241 4.566137 4.427567 0.000000 7.000918 2.120951 6.203142 2.688200 4.635646 2.191844 2.971303 4.122361 1.107464 3.832690 4.679656 2.793003 4.128525 2.852547 5.130019 4.966785 4.191010 5.151752 5.728258 7.053558 5.729346 8.139503 7.034105 8.147542 2.584253 3.090099 2.336784 3.846049 4.730831 4.675912 1.805645 0.000000 11.553054 6.347035 10.500890 2.841717 8.456213 4.278601 2.206713 2.948780 4.962090 1.104820 4.008157 7.383531 8.691340 7.372407 9.790855 9.238693 8.653889 9.770759 9.057698 10.468834 8.355518 11.148788 9.210926 10.596391 4.668540 4.927429 3.101082 2.571380 2.160153 3.651908 5.119992 4.686047 0.000000 10.074594 5.483942 9.675950 2.780438 7.872779 3.959015 2.183494 3.599450 4.071736 1.103898 4.435601 6.271852 7.642831 6.013429 8.586853 8.422178 7.192585 8.390144 8.712259 10.112737 8.277520 10.982246 9.334575 10.649255 4.455929 4.802755 2.511765 3.107752 3.267482 4.481218 4.171622 3.521517 1.785815 0.000000 11.143821 6.296185 10.263147 3.477119 8.352464 4.607248 2.185498 4.156335 5.046299 1.105749 5.391020 7.205026 8.458760 7.151567 9.481506 9.042013 8.349158 9.430074 9.002774 10.370225 8.411716 11.096211 9.308291 10.631818 4.706711 5.522335 2.493612 2.511703 3.648641 4.701857 5.457940 4.434263 1.782603 1.796060 0.000000 9.960015 4.516704 8.045392 2.838365 6.056449 2.909515 4.290221 2.208256 3.688205 5.041055 1.105642 5.615488 6.629135 6.043152 7.815942 6.886624 7.332928 8.115436 6.544475 7.850092 5.950524 8.517588 6.824254 8.080409 3.806457 2.189037 4.903292 4.682568 3.100507 2.574155 3.324314 4.540383 4.900268 5.094983 6.099332 0.000000 10.366513 5.291089 9.242199 2.774942 7.326049 3.554010 3.998257 2.182293 4.077886 4.185988 1.103843 6.258733 7.488395 6.319250 8.561135 8.024524 7.572355 8.593831 7.985761 9.345710 7.441123 10.096986 8.381398 9.681306 4.560579 3.348088 4.742906 4.607030 2.505344 3.107037 3.536096 4.596052 3.876095 4.042160 5.286473 1.787987 0.000000 11.633142 6.125526 9.752240 3.473386 7.667630 4.130564 4.635215 2.185926 5.114958 5.024225 1.105701 7.275308 8.346747 7.614945 9.546246 8.584914 8.920640 9.794231 8.024351 9.328728 7.229079 9.849922 7.909306 9.224530 4.903807 3.628785 5.531290 4.844290 2.495720 2.510923 4.798026 5.770738 4.501723 5.231866 6.046411 1.781901 1.795472 0.000000 5.083924 2.729069 5.883238 4.658574 5.098922 4.065744 5.183970 5.907157 2.539315 5.743802 5.953497 2.186658 3.465778 1.092802 3.908522 4.821006 2.159748 3.413861 6.458265 7.583883 6.895609 8.870759 8.295612 9.198358 4.618576 4.562502 4.602697 6.137608 6.554728 6.576283 2.300650 2.329339 6.531920 5.093659 6.364948 5.604511 5.602157 7.041479 0.000000 3.060103 4.570871 2.316532 8.288654 3.955455 6.987121 8.850309 9.381554 5.890133 9.936535 9.421525 3.417636 2.144245 3.909610 1.094308 2.575636 3.452389 2.193896 5.035742 5.206164 6.325394 6.581835 7.494094 7.613792 6.940239 7.063940 8.102489 9.399209 10.320078 9.551753 6.121706 6.123485 10.767004 9.612639 10.437488 8.633792 9.498767 10.384703 5.002397 0.000000 3.034045 4.638934 6.122216 7.141971 6.285189 6.465461 7.591669 8.375830 4.931304 8.056679 8.304264 3.443768 3.951675 2.175543 3.440535 5.464238 1.093590 2.182607 7.702959 8.524819 8.494809 9.918306 9.893164 10.546562 6.903862 6.869386 6.901154 8.531322 9.022043 9.030257 4.674834 4.698715 8.885205 7.313400 8.562168 7.863927 7.882405 9.363536 2.484093 4.364156 0.000000 6.778269 1.782408 3.220572 4.725600 1.031477 3.252430 5.386322 5.580857 3.040631 6.793241 5.908000 2.510763 2.523024 3.897361 3.924172 2.047016 4.920597 4.913632 2.099571 3.404336 2.554136 4.545838 3.960059 4.781833 2.931308 3.189034 4.917752 5.636359 6.582728 5.452748 3.731201 3.698679 7.440948 6.864539 7.386509 5.179127 6.365091 6.774008 4.416736 4.412182 5.946334 0.000000 7.545137 5.382247 2.187926 8.412491 2.753474 6.946242 8.985745 9.091084 6.778023 10.450469 9.327736 5.379896 4.289220 6.694835 4.919033 2.785539 7.103415 6.320071 2.174490 1.091150 3.442812 2.188702 3.928340 3.456740 6.444689 6.693374 8.462066 9.029001 10.118325 8.723163 7.360689 7.345483 11.097936 10.588727 10.937309 8.457876 9.899053 10.027017 7.566288 4.485119 8.188369 3.769732 0.000000 9.071327 3.588895 4.881182 4.724825 2.624951 3.472747 5.306333 5.111811 4.211820 6.836296 5.649983 4.703624 4.811095 6.006514 6.190876 4.010057 7.153865 7.215020 2.185691 3.451587 1.098069 3.911825 2.175405 3.442691 2.801323 3.162321 5.146414 5.113860 6.074880 4.533196 4.962697 4.906186 7.269566 7.244221 7.389826 5.021342 6.441352 6.252401 6.299625 6.557930 8.137478 2.301669 4.347625 0.000000 10.046779 7.286554 4.697793 9.660698 4.664826 8.285214 10.180530 10.076378 8.516604 11.712791 10.389060 7.597072 6.676142 8.978025 7.417418 5.157721 9.527617 8.814862 3.434554 2.165049 3.909694 1.095948 3.434340 2.177278 7.637230 7.913903 9.800022 9.967884 11.065612 9.456101 9.163575 9.138742 12.239002 12.048137 12.157065 9.554676 11.151743 10.897003 9.748921 6.987360 10.619665 5.516436 2.509896 5.007761 0.000000 11.231389 6.080544 6.410409 6.698826 4.591280 5.696558 7.144745 6.710479 6.655173 8.641855 7.269966 7.129920 7.019053 8.471549 8.310656 5.908119 9.558869 9.470990 3.448363 3.933118 2.169875 3.436314 1.095885 2.182272 4.965233 5.276185 7.134303 6.633617 7.548771 5.823757 7.373306 7.319652 8.913818 9.244344 9.096603 6.706427 8.236412 7.570839 8.796418 8.463962 10.573409 4.639182 5.024178 2.497154 4.345458 0.000000 11.656597 7.573912 6.355942 8.982545 5.356727 7.811460 9.439771 9.111411 8.485753 10.967405 9.547652 8.303319 7.762507 9.716345 8.815843 6.354209 10.562945 10.143544 3.939233 3.453918 3.441861 2.183905 2.183764 1.095242 7.080671 7.375875 9.273606 8.993726 10.003149 8.281708 9.186156 9.145999 11.327021 11.498373 11.389537 8.848400 10.470083 9.870511 10.269365 8.650130 11.641744 5.856260 4.362221 4.348144 2.514477 2.519242 0.000000 C19H23BrN2O2 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 0 368.11949999999973 AuxInfo=1/0/N:10,11,7,8,24,22,23,20,21,17,14,6,9,15,18,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47BrOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s1s15s17;s5;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1682243 0.0995825 0.0654233 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= 17955 NPrTT= 90234 LenC2= 15086 LenP2D= 45717. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 287 RedAO= T EigKep= 5.48D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 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= 273 274 274 275 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1009.39759469311 -1009.32775121894 0.069843474165 -1009.62589433941 -0.298143120463 -1009.59732613709 0.028568202314 -1009.77877161793 -0.181445480836 -1009.82923882623 -0.050467208304 -1009.83057231959 -0.001333493355 -1009.83108057481 -0.000508255224 -1009.83111731371 -0.000036738901 -1009.83112024529 -0.000002931582 -1009.83112079101 -0.000000545712 -1009.83112085192 -0.000000060914 -1009.83112085971 -0.000000007786 -1009.83112086045 -0.000000000740 -1009.83112086046 -0.000000000016 -1009.83112086047 -0.000000000004 -1009.83112086 16 9.958687942676e+02 -6.168105711852e+03 2.250556421209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 269671 IEndB= 269671 NGot= 402653184 MDV= 402482810 LenX= 402482810 LenY= 402400000 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652423 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 142 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 7.09D+02 1.32D+01. AX will form 142 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.43D+02 2.63D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.09D+00 2.39D-01. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.25D-03 3.83D-03. 91 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.74D-07 4.86D-05. 12 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.08D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.71D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 670 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.583 39.487 306.777 -0.884 0.344 132.775 622.432 46.188 531.104 -2.940 -3.030 200.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7328.600S 2017-06-13T08:35:28.000+02:00 -18.82448 -18.73426 -14.03292 -14.00633 -10.00856 -9.99501 -9.97612 -9.96639 -9.95163 -9.94501 -9.93915 -9.93569 -9.93552 -9.93361 -9.93196 -9.92503 -9.90849 -9.90761 -9.90275 -9.90131 -9.89567 -9.89539 -9.89535 -0.99723 -0.94801 -0.85833 -0.85428 -0.81017 -0.76868 -0.75590 -0.72196 -0.71167 -0.70111 -0.68023 -0.67442 -0.67125 -0.65052 -0.60213 -0.59640 -0.57463 -0.56553 -0.55404 -0.54830 -0.52838 -0.51269 -0.50345 -0.48464 -0.46539 -0.46197 -0.44780 -0.44005 -0.43008 -0.42506 -0.42045 -0.41421 -0.40462 -0.39623 -0.39435 -0.39100 -0.38428 -0.38103 -0.37337 -0.36607 -0.35827 -0.35635 -0.35048 -0.34826 -0.33714 -0.33439 -0.32717 -0.32488 -0.32388 -0.32027 -0.31726 -0.30750 -0.30604 -0.30206 -0.29800 -0.27062 -0.26236 -0.25494 -0.24339 -0.22427 -0.21182 -0.20694 -0.19261 -0.17997 -0.08624 -0.04976 -0.04743 -0.03554 -0.02977 0.01363 0.01785 0.04679 0.05120 0.05520 0.05863 0.06625 0.06996 0.07232 0.08720 0.09759 0.09888 0.10107 0.10512 0.11067 0.11304 0.12222 0.12705 0.12939 0.13344 0.13723 0.14063 0.15015 0.15253 0.15891 0.16072 0.16247 0.16644 0.16706 0.17245 0.17583 0.17680 0.18322 0.19101 0.19200 0.19443 0.19855 0.20382 0.21416 0.21871 0.22808 0.23255 0.23930 0.24530 0.25524 0.25714 0.25914 0.26445 0.27018 0.27076 0.27599 0.28714 0.28934 0.29242 0.29276 0.29665 0.30488 0.30939 0.31428 0.31867 0.32523 0.33082 0.33605 0.33675 0.34692 0.35120 0.35231 0.36277 0.36733 0.36925 0.37173 0.37728 0.38184 0.38477 0.38796 0.39192 0.39609 0.39910 0.40157 0.40800 0.41261 0.41597 0.41983 0.42758 0.43147 0.43589 0.43758 0.44647 0.45219 0.45817 0.46407 0.46846 0.48122 0.48260 0.48612 0.48909 0.49453 0.50035 0.50553 0.53617 0.55634 0.57401 0.58413 0.59105 0.59856 0.60222 0.61382 0.62789 0.63078 0.64267 0.66067 0.68032 0.70139 0.71195 0.72411 0.75037 0.77880 0.78615 0.79529 0.79650 0.83504 0.85474 0.86857 0.88538 0.88897 0.88981 0.91038 0.91485 0.91751 0.93115 0.94450 0.95009 0.95523 0.96745 0.97201 0.98239 0.99747 1.01697 1.02097 1.03182 1.04078 1.04729 1.05490 1.07083 1.08328 1.08870 1.09375 1.10379 1.11427 1.11830 1.12777 1.15463 1.16395 1.17001 1.19008 1.21469 1.24012 1.25419 1.28419 1.30414 1.32640 1.33815 1.35919 1.36896 1.41528 1.44403 1.46097 1.49894 1.51490 1.73876 1.77858 7.63460 22.25585 22.32635 22.47612 22.48659 22.51579 22.54025 22.55403 22.55772 22.56098 22.60061 22.61166 22.62913 22.63423 22.63717 22.66473 22.68530 22.68738 22.76849 22.77765 31.51962 31.53397 41.53275 41.57284 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 Br O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.010916 -0.361039 -0.281424 -0.110746 -0.483322 -0.407838 -0.332388 -0.328280 -0.277916 -0.666635 -0.669630 0.327867 0.042248 -0.336955 -0.225209 0.135797 -0.193938 -0.243816 0.468990 -0.349112 -0.445331 -0.213927 -0.200397 -0.256069 0.210904 0.227083 0.206123 0.198658 0.210218 0.192951 0.235955 0.220476 0.211003 0.224596 0.213012 0.208821 0.228102 0.214439 0.257121 0.301043 0.252584 0.381559 0.310748 0.217274 0.225809 0.222226 0.227450 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 Br O O N N C C C C C C C C C C C C C C C C C C C 0.010916 -0.361039 -0.281424 -0.110746 -0.101763 0.030149 0.072393 0.074889 0.178515 -0.018023 -0.018270 0.327867 0.042248 -0.079834 0.075835 0.135797 0.058647 -0.243816 0.468990 -0.038364 -0.228057 0.011882 0.021829 -0.028620 0.00000 2.57721943e+00 -1.80974178e+00 -9.68604418e-02 3.54583481e+02 3.94867339e+01 3.06776899e+02 -8.83998850e-01 3.44025616e-01 1.32774607e+02 -5.0195 -0.0004 -0.0003 0.0003 1.4325 4.8281 14.8880 19.0988 25.0947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7461 19.0855 25.0530 31.1783 46.7995 53.0452 60.4292 79.8211 87.0004 91.6970 120.4669 135.0519 142.8328 153.1630 167.2257 174.5278 211.2590 217.2077 239.4142 263.0522 287.1194 289.0395 318.6969 329.0524 345.3213 369.7664 373.2129 407.9463 430.7356 440.3679 457.9470 482.2390 512.4519 533.9041 539.3293 589.6445 615.7180 630.9428 672.5234 673.5322 695.2207 741.4982 752.1406 765.7621 788.5241 795.4523 797.1627 806.7940 816.9424 825.8140 833.3901 850.0263 871.3296 915.8252 918.8074 935.0831 957.3087 962.3535 972.1430 984.0058 992.1706 1002.2075 1024.8820 1064.2357 1065.2738 1070.8285 1075.6717 1078.8015 1085.3748 1090.5796 1093.3293 1123.1494 1144.8961 1162.8373 1171.2268 1184.9194 1202.0370 1208.4295 1219.8907 1237.5117 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