Gaussian 09 GINC-KIMIK2079 CBGUSER 000211231 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 676.9063100000005 0 1 AuxInfo=1/0/N:14,11,17,18,15,16,25,13,12,23,26,10,19,22,24,21,20,2,3,1,9,8,7,5,6,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s4;s8;s11;s12;s12;s13s15;s13s16;;s5s6s10;s7s8s19;s1s19;s2s19;s9s22;s23;s3s24s25;s10;s11;s11;s14;s14;s14;s15;s16;s17;s18;s8;s25;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3811.inp" -scrdir="/scratch/" chk=000211231.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211231 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 41 127 127 127 16 16 16 16 14 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 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 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 5 5 5 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 22 23 24 25 25 22 23 26 10 12 20 39 20 21 13 21 37 24 40 41 11 20 27 14 28 29 15 16 17 18 30 31 32 17 33 18 34 35 36 21 22 23 24 25 26 26 38 2.1043 2.0971 2.1027 1.4422 1.4028 1.3814 0.9926 1.2039 1.2103 1.4311 1.4065 1.0239 1.3754 1.0137 1.0132 1.5351 1.5314 1.1156 1.5234 1.1099 1.1113 1.3991 1.4008 1.4078 1.4139 1.0961 1.0956 1.1014 1.394 1.0888 1.3916 1.0946 1.0968 1.0884 1.5213 1.391 1.396 1.4255 1.3993 1.4244 1.3864 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 13 13 21 24 24 40 4 4 4 11 11 20 10 10 10 14 14 28 4 4 15 8 8 17 11 11 11 30 30 31 12 12 17 12 12 18 13 13 15 13 13 16 21 21 22 5 5 6 7 7 8 1 1 19 2 2 19 9 9 22 23 23 26 3 3 24 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 12 39 21 37 37 40 41 41 11 20 27 20 27 27 14 28 29 28 29 29 15 16 16 17 18 18 30 31 32 31 32 32 17 33 33 18 34 34 15 35 35 16 36 36 22 23 23 6 10 10 8 19 19 19 24 24 19 25 25 22 26 26 26 38 38 24 25 25 114.9919 112.9846 125.6158 115.9669 118.4144 120.9628 120.7523 117.5863 104.7924 109.6023 110.0047 111.0543 111.9941 109.3039 112.8312 108.8401 108.0575 110.6198 109.5332 106.7449 118.9794 118.4375 122.342 122.2935 117.0514 120.6551 112.3199 111.3468 110.7558 107.5853 107.0915 107.5063 118.8916 120.2894 120.8106 118.7151 119.6264 121.6585 119.6432 120.4178 119.9386 119.7519 120.7889 119.4592 120.3908 119.4532 120.1246 119.5501 107.9355 132.5105 124.5844 122.6792 112.7359 118.6978 120.5014 120.7954 121.8348 117.7081 120.4534 121.3974 121.0538 117.5341 119.8533 119.8023 120.3443 122.1933 116.5718 121.2341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 39 39 21 21 37 37 13 13 37 37 40 40 41 41 4 4 4 20 20 20 27 27 27 4 4 11 11 27 27 10 10 10 28 28 28 29 29 29 4 4 16 16 4 4 15 15 8 8 18 18 8 8 17 17 12 12 33 33 12 12 34 34 22 22 23 23 21 21 23 23 21 21 22 22 1 1 19 19 2 2 19 19 9 9 22 22 23 23 38 38 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 12 12 20 20 13 13 13 13 21 21 21 21 24 24 24 24 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 20 27 15 16 6 10 17 18 17 18 7 19 7 19 22 26 22 26 14 28 29 14 28 29 14 28 29 5 6 5 6 5 6 30 31 32 30 31 32 30 31 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 13 36 13 36 7 8 7 8 1 24 1 24 2 25 2 25 9 26 9 26 26 38 26 38 3 25 3 25 3 24 3 24 -163.5796 77.1804 -43.025 89.6405 -95.8654 1.3284 -179.3098 -2.2852 177.7334 177.0782 -2.9032 -0.3294 179.4191 -179.6786 0.0698 5.9266 -175.5007 176.1186 -5.3087 -62.6791 174.1333 58.5746 55.5804 -67.6073 176.8341 178.095 54.9073 -60.6513 -169.2966 9.9502 75.3941 -105.3591 -48.6649 130.5819 -68.351 170.9119 51.341 53.842 -66.8951 173.534 171.2367 50.4997 -69.0713 173.9729 -4.9798 -0.2958 -179.2485 -173.9043 6.0535 0.3941 -179.6481 179.9625 -0.2587 -0.0567 179.7221 -179.8616 0.1734 0.1567 -179.8084 0.1217 -179.6582 179.0688 -0.7111 -0.3166 179.6489 179.7265 -0.308 -87.9649 92.2812 90.0011 -89.7529 -1.9536 177.2126 -179.9058 -0.7396 2.1612 -177.1209 -179.8674 0.8505 -1.8559 179.5231 178.993 0.3719 -179.908 0.0802 -0.5969 179.3913 1.5796 -178.746 -179.7943 -0.1199 179.9258 0.2339 -0.0623 -179.7543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 16836 NPrTT= 84391 LenC2= 13221 LenP2D= 40805. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 3.86D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00331 0.00391 0.00501 0.00555 0.01216 0.01413 0.01636 0.01655 0.01738 0.01764 0.01890 0.01922 0.01951 0.01959 0.01992 0.02010 0.02018 0.02029 0.02051 0.02106 0.02115 0.02120 0.02141 0.02148 0.02152 0.02200 0.02222 0.02367 0.02986 0.03549 0.03975 0.04439 0.04790 0.05335 0.05542 0.05674 0.05884 0.07906 0.08634 0.12365 0.13617 0.13953 0.14402 0.15309 0.15564 0.15944 0.15967 0.16001 0.16002 0.16004 0.16010 0.16025 0.16063 0.16076 0.16120 0.17562 0.19648 0.21336 0.21524 0.21976 0.22917 0.23210 0.23710 0.23884 0.24287 0.24854 0.24975 0.24995 0.25013 0.25070 0.25278 0.25404 0.25816 0.26215 0.27395 0.29222 0.29659 0.30231 0.30630 0.31154 0.32492 0.32561 0.32752 0.33561 0.33696 0.33843 0.34136 0.34290 0.34359 0.35054 0.35165 0.36227 0.38646 0.39938 0.41045 0.41521 0.41552 0.43187 0.43756 0.44164 0.44486 0.45102 0.45313 0.45418 0.45708 0.46398 0.46540 0.47148 0.48444 0.48959 0.49248 0.50131 0.51895 0.58966 0.82847 1.01323 RFO step: Lambda=-3.64816052D-08. 1 2 0.00084616 0.00000034 0.00000022 0.00000007 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 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 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 4.08703 4.06751 4.07594 2.76102 2.66607 2.65654 1.88182 2.35065 2.39097 2.69495 2.61970 1.93445 2.60743 1.92448 1.92418 2.92526 2.90430 2.09360 2.91423 2.09062 2.08991 2.67317 2.67415 2.67841 2.68723 2.08744 2.08721 2.08373 2.66759 2.06835 2.65176 2.06670 2.06241 2.07385 2.88171 2.67167 2.67921 2.71096 2.66627 2.70751 2.65451 2.06324 2.06574 1.91183 2.24307 2.02113 2.01899 2.10096 2.09902 2.08276 1.86390 1.93942 1.93086 1.93503 1.90516 1.88956 1.99105 1.87987 1.85996 1.93428 1.92006 1.87354 2.18365 2.00744 2.09200 2.15012 2.05094 2.08212 1.95231 1.92183 1.93080 1.88385 1.88030 1.89289 2.09965 2.12217 2.06136 2.09244 2.07557 2.11516 2.09413 2.08517 2.10389 2.10603 2.09535 2.08181 2.10991 2.10418 2.06727 2.14493 1.90447 2.23318 2.18583 2.12118 1.97617 2.07478 2.06161 2.14680 2.11491 2.06184 2.10640 2.13443 2.12775 2.02100 2.08878 2.09906 2.09534 2.08986 2.05722 2.13610 -2.94734 1.22349 -0.87601 0.02737 -3.12891 0.02094 -3.08580 -0.00648 3.13149 3.13140 -0.01382 0.00437 -3.14007 -3.13351 0.00523 0.02297 -3.12055 3.13231 -0.01121 -1.06778 3.06047 1.05456 1.04738 -1.10755 -3.11347 3.12740 0.97247 -1.03344 -2.75469 0.42401 1.45846 -1.64601 -0.63092 2.54779 -1.10855 3.07990 0.98776 1.01665 -1.07808 3.11297 3.08584 0.99111 -1.10103 3.13042 -0.01709 0.00417 3.13985 -3.13162 0.01550 -0.00388 -3.13994 3.13596 -0.00292 -0.00194 -3.14082 -3.13588 0.00338 0.00223 3.14149 -0.00125 3.13761 -3.13713 0.00173 0.00068 -3.13860 3.13662 -0.00267 -1.52286 1.62146 1.55280 -1.58606 -0.06964 3.07052 3.13652 -0.00651 0.05901 -3.07358 3.13625 0.00367 0.00142 -3.13835 -3.13874 0.00467 -3.13215 0.00535 0.00070 3.13820 0.00428 -3.13982 -3.13912 -0.00003 3.13656 -0.00257 -0.00094 -3.14007 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00008 0.00003 0.00005 -0.00009 0.00003 -0.00005 0.00002 -0.00001 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-0.00003 0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00009 -0.00010 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00021 -0.00021 -0.00031 0.00036 0.00040 0.00007 0.00013 0.00016 0.00007 0.00026 0.00017 0.00026 0.00016 0.00016 0.00006 -0.00012 -0.00009 0.00012 0.00015 0.00012 0.00008 0.00007 0.00007 0.00003 0.00002 0.00015 0.00011 0.00010 0.00087 0.00093 0.00090 0.00096 0.00092 0.00099 0.00033 0.00031 0.00035 0.00042 0.00040 0.00043 0.00035 0.00033 0.00036 -0.00006 -0.00012 -0.00010 -0.00016 0.00001 0.00008 0.00004 0.00011 -0.00004 -0.00011 0.00006 -0.00002 -0.00003 -0.00005 -0.00011 -0.00014 0.00005 0.00013 0.00010 0.00018 0.00006 0.00009 -0.00001 0.00002 0.00009 0.00018 -0.00003 0.00006 -0.00008 -0.00020 0.00005 -0.00008 0.00026 0.00013 0.00013 0.00001 -0.00001 -0.00003 0.00012 0.00009 -0.00007 -0.00005 0.00005 0.00007 -0.00003 -0.00006 0.00000 -0.00003 -0.00007 -0.00003 -0.00009 -0.00006 0.00004 -0.00004 -0.00005 0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00002 -0.00007 0.00008 -0.00001 0.00003 -0.00001 -0.00001 -0.00007 -0.00003 -0.00002 0.00003 -0.00010 0.00017 0.00010 0.00010 -0.00010 0.00001 -0.00012 0.00002 0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00005 0.00008 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00015 -0.00017 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00008 -0.00009 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00068 -0.00065 -0.00084 0.00073 0.00079 0.00010 0.00015 0.00001 -0.00004 0.00017 0.00011 0.00012 0.00033 -0.00003 0.00018 -0.00016 -0.00014 0.00015 0.00016 0.00027 0.00013 0.00011 0.00021 0.00007 0.00005 0.00038 0.00024 0.00022 0.00103 0.00108 0.00111 0.00116 0.00110 0.00115 0.00024 0.00024 0.00027 0.00045 0.00045 0.00048 0.00040 0.00040 0.00043 -0.00012 -0.00026 -0.00019 -0.00032 0.00007 -0.00002 0.00014 0.00004 0.00003 -0.00003 0.00008 0.00002 -0.00009 -0.00005 -0.00014 -0.00011 0.00008 0.00014 0.00021 0.00027 0.00003 0.00000 0.00012 0.00009 0.00008 -0.00012 -0.00002 -0.00022 -0.00011 -0.00023 -0.00001 -0.00012 0.00028 0.00013 0.00018 0.00003 0.00003 0.00001 0.00014 0.00013 -0.00009 -0.00003 0.00005 0.00012 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00005 -0.00012 -0.00011 4.08708 4.06747 4.07589 2.76108 2.66603 2.65653 1.88183 2.35066 2.39099 2.69492 2.61968 1.93444 2.60745 1.92448 1.92419 2.92529 2.90430 2.09358 2.91421 2.09059 2.08993 2.67318 2.67418 2.67836 2.68725 2.08744 2.08723 2.08373 2.66762 2.06835 2.65176 2.06670 2.06242 2.07385 2.88175 2.67170 2.67919 2.71101 2.66629 2.70748 2.65452 2.06324 2.06570 1.91185 2.24300 2.02120 2.01898 2.10098 2.09901 2.08275 1.86384 1.93940 1.93084 1.93505 1.90506 1.88973 1.99114 1.87997 1.85986 1.93429 1.91994 1.87356 2.18368 2.00739 2.09202 2.15006 2.05096 2.08217 1.95240 1.92179 1.93080 1.88383 1.88028 1.89289 2.09961 2.12216 2.06140 2.09245 2.07550 2.11522 2.09413 2.08516 2.10390 2.10599 2.09535 2.08185 2.10991 2.10418 2.06726 2.14495 1.90461 2.23301 2.18581 2.12117 1.97620 2.07476 2.06164 2.14678 2.11494 2.06179 2.10642 2.13452 2.12766 2.02101 2.08877 2.09908 2.09533 2.08982 2.05725 2.13611 -2.94802 1.22283 -0.87685 0.02810 -3.12811 0.02104 -3.08564 -0.00646 3.13144 3.13157 -0.01371 0.00449 -3.13974 -3.13354 0.00541 0.02282 -3.12069 3.13246 -0.01104 -1.06751 3.06060 1.05467 1.04759 -1.10749 -3.11342 3.12779 0.97271 -1.03322 -2.75367 0.42509 1.45957 -1.64485 -0.62982 2.54894 -1.10831 3.08015 0.98804 1.01710 -1.07763 3.11344 3.08623 0.99151 -1.10061 3.13030 -0.01734 0.00398 3.13952 -3.13155 0.01548 -0.00374 -3.13990 3.13599 -0.00295 -0.00185 -3.14080 -3.13597 0.00333 0.00209 3.14139 -0.00117 3.13775 -3.13692 0.00200 0.00071 -3.13860 3.13674 -0.00257 -1.52277 1.62135 1.55278 -1.58628 -0.06975 3.07029 3.13651 -0.00663 0.05929 -3.07344 3.13643 0.00370 0.00145 -3.13834 -3.13860 0.00479 -3.13224 0.00532 0.00076 3.13831 0.00424 -3.13987 -3.13915 -0.00007 3.13651 -0.00261 -0.00106 -3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.004616 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.177040e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 22 23 24 25 25 22 23 26 10 12 20 39 20 21 13 21 37 24 40 41 11 20 27 14 28 29 15 16 17 18 30 31 32 17 33 18 34 35 36 21 22 23 24 25 26 26 38 2.1628 2.1524 2.1569 1.4611 1.4108 1.4058 0.9958 1.2439 1.2652 1.4261 1.3863 1.0237 1.3798 1.0184 1.0182 1.548 1.5369 1.1079 1.5421 1.1063 1.1059 1.4146 1.4151 1.4174 1.422 1.1046 1.1045 1.1027 1.4116 1.0945 1.4033 1.0937 1.0914 1.0974 1.5249 1.4138 1.4178 1.4346 1.4109 1.4328 1.4047 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 20 13 13 21 24 24 40 4 4 4 11 11 20 10 10 10 14 14 28 4 4 15 8 8 17 11 11 11 30 30 31 12 12 17 12 12 18 13 13 15 13 13 16 21 21 22 5 5 6 7 7 8 1 1 19 2 2 19 9 9 22 23 23 26 3 3 24 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 12 39 21 37 37 40 41 41 11 20 27 20 27 27 14 28 29 28 29 29 15 16 16 17 18 18 30 31 32 31 32 32 17 33 33 18 34 34 15 35 35 16 36 36 22 23 23 6 10 10 8 19 19 19 24 24 19 25 25 22 26 26 26 38 38 24 25 25 118.3584 109.5397 128.5182 115.8019 115.6796 120.3761 120.2651 119.3333 106.7939 111.1208 110.63 110.8688 109.1576 108.2639 114.0785 107.7086 106.5679 110.8261 110.0114 107.3458 125.114 115.0177 119.863 123.1928 117.5105 119.2964 111.8594 110.1129 110.6268 107.9369 107.733 108.4547 120.3008 121.5912 118.1072 119.8881 118.9213 121.1899 119.9847 119.4712 120.544 120.6665 120.0546 119.2788 120.8891 120.5605 118.4458 122.8953 109.1179 127.9518 125.2389 121.5345 113.2263 118.8762 118.1213 123.0024 121.1751 118.1348 120.6881 122.2939 121.9114 115.7947 119.6784 120.267 120.0541 119.7399 117.8703 122.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 39 39 21 21 37 37 13 13 37 37 40 40 41 41 4 4 4 20 20 20 27 27 27 4 4 11 11 27 27 10 10 10 28 28 28 29 29 29 4 4 16 16 4 4 15 15 8 8 18 18 8 8 17 17 12 12 33 33 12 12 34 34 22 22 23 23 21 21 23 23 21 21 22 22 1 1 19 19 2 2 19 19 9 9 22 22 23 23 38 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 12 12 20 20 13 13 13 13 21 21 21 21 24 24 24 24 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 20 27 15 16 6 10 17 18 17 18 7 19 7 19 22 26 22 26 14 28 29 14 28 29 14 28 29 5 6 5 6 5 6 30 31 32 30 31 32 30 31 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 13 36 13 36 7 8 7 8 1 24 1 24 2 25 2 25 9 26 9 26 26 38 26 38 3 25 3 25 3 24 3 -168.87 70.1006 -50.1915 1.568 -179.2732 1.1998 -176.8032 -0.3711 179.4209 179.416 -0.792 0.2504 -179.9128 -179.537 0.2999 1.3163 -178.7941 179.4684 -0.642 -61.1794 175.3522 60.4217 60.0102 -63.4581 -178.3887 179.1869 55.7186 -59.2119 -157.8324 24.2942 83.5639 -94.3096 -36.1491 145.9775 -63.5153 176.4655 56.5947 58.2498 -61.7693 178.3599 176.8054 56.7862 -63.0846 179.36 -0.979 0.239 179.9 -179.4287 0.888 -0.2222 -179.9055 179.6775 -0.1674 -0.111 -179.9559 -179.6727 0.1939 0.1277 179.9943 -0.0715 179.7717 -179.7441 0.0991 0.039 -179.8287 179.715 -0.1527 -87.2534 92.903 88.9691 -90.8745 -3.9901 175.9276 179.7092 -0.3731 3.3808 -176.103 179.6941 0.2103 0.0816 -179.8143 -179.8367 0.2673 -179.4588 0.3064 0.0403 179.8056 0.2454 -179.8983 -179.8582 -0.0019 179.7119 -0.147 -0.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 676.9063100000005 AuxInfo=1/0/N:14,11,17,18,15,16,25,13,12,23,26,10,19,22,24,21,20,2,3,1,9,8,7,5,6,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s4;s8;s11;s12;s12;s13s15;s13s16;;s5s6s10;s7s8s19;s1s19;s2s19;s9s22;s23;s3s24s25;s10;s11;s11;s14;s14;s14;s15;s16;s17;s18;s8;s25;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.060556 0.000000 6.171058 5.941385 0.000000 8.256231 8.155150 12.701468 0.000000 8.977417 10.866837 14.302281 3.610884 0.000000 8.673171 9.643930 13.302235 2.874003 2.235569 0.000000 3.635283 3.734652 7.114275 6.494630 8.567088 8.041096 0.000000 3.703174 3.721758 7.116300 5.594488 7.532587 6.550203 2.318519 0.000000 3.273480 6.292864 3.309471 10.998156 11.976188 11.346627 5.622409 5.636491 0.000000 8.563596 9.311576 13.500487 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6.095413 0.000000 8.317555 8.366575 12.866977 0.000000 9.282643 10.131151 14.495431 3.652972 0.000000 8.165852 9.925731 13.678403 2.895236 2.328724 0.000000 3.737428 3.816722 7.205749 6.707181 7.492091 7.215015 0.000000 3.757329 3.786373 7.222399 5.663447 7.539455 6.718610 2.355144 0.000000 3.276071 6.402223 3.307344 11.074014 12.370227 11.324293 5.670378 5.696550 0.000000 9.043269 9.114456 13.783264 1.461066 2.398638 2.502158 7.181434 6.571684 11.927622 0.000000 10.506349 10.395267 15.184953 2.416177 3.149884 3.377716 8.694967 7.966213 13.374280 1.547983 0.000000 7.024024 7.079545 11.471579 1.410822 4.174335 3.343675 5.358786 4.258416 9.709080 2.466437 3.741188 0.000000 4.672094 4.709513 8.647128 4.240969 6.269781 5.443773 3.005577 1.426105 7.009656 5.160052 6.542577 2.833695 0.000000 10.842982 11.315319 15.741328 2.965886 3.935187 3.387872 9.518230 8.562426 13.765041 2.592752 1.542143 4.343313 7.148541 0.000000 6.401943 6.462749 10.922021 2.507460 3.895766 3.553386 4.289890 3.777334 9.138771 2.921503 4.421038 1.414580 2.449781 5.258970 0.000000 6.628919 6.667538 10.744964 2.383592 5.535202 4.356876 5.402013 3.732328 9.079738 3.728567 4.780023 1.415098 2.454950 5.117770 2.448880 0.000000 5.223074 5.277999 9.539173 3.776761 5.105391 4.670698 2.931147 2.501163 7.812820 4.332362 5.822423 2.451269 1.417353 6.612433 1.411627 2.831436 0.000000 5.503391 5.531024 9.342885 3.684381 6.437006 5.299618 4.404346 2.435033 7.750050 4.903339 6.089686 2.439392 1.422022 6.490589 2.818730 1.403251 2.450209 0.000000 3.103157 3.130894 4.986281 8.053283 9.531261 8.848273 2.438132 2.431992 3.766467 8.854869 10.298865 6.642592 3.821804 10.946452 5.960861 6.159302 4.564196 4.825937 0.000000 8.649606 9.647144 13.876745 2.472856 1.405783 1.243909 7.142518 6.781787 11.728820 1.536891 2.540331 3.097449 5.441459 3.073601 3.193287 4.360534 4.490207 5.374923 8.940618 0.000000 3.295329 3.350560 6.508944 6.671879 8.022217 7.440387 1.265246 1.386287 5.020431 7.387251 8.854754 5.266309 2.533369 9.558347 4.474830 4.977059 3.067062 3.766106 1.524934 7.463731 0.000000 2.162764 4.448599 4.448771 8.830581 10.180085 9.300293 3.315433 3.328236 2.465138 9.646295 11.105995 7.435839 4.669874 11.622777 6.793280 6.905121 5.428831 5.573956 1.413789 9.559657 2.556920 0.000000 4.436395 2.152435 4.415289 8.817089 10.462825 9.919815 3.325627 3.310420 4.250621 9.640926 11.033141 7.424814 4.653162 11.766816 6.784362 6.888892 5.418388 5.554385 1.417776 9.896671 2.556179 2.432780 0.000000 3.108115 5.022587 3.125851 10.201065 11.613439 10.702517 4.618234 4.636598 1.379791 11.056809 12.502528 8.807248 6.019277 12.996245 8.206969 8.191251 6.838759 6.826266 2.503244 10.986090 3.894820 1.434580 2.870834 0.000000 4.974203 3.080228 3.075398 10.159817 11.839586 11.228951 4.590669 4.586669 3.748633 11.023056 12.408118 8.767373 5.972250 13.100376 8.168416 8.146969 6.797747 6.778223 2.458180 11.258620 3.855175 2.811450 1.410927 2.486396 0.000000 4.437820 4.412290 2.156894 10.765213 12.343021 11.564712 5.094097 5.104198 2.458986 11.645523 13.062972 9.362277 6.530098 13.647915 8.772948 8.706618 7.385911 7.313604 2.830023 11.732237 4.353241 2.428911 2.434450 1.432754 1.404704 0.000000 9.093408 8.621825 13.578695 2.121970 2.472051 3.285913 6.809605 6.449691 11.884219 1.107885 2.179281 2.706704 5.089670 3.532636 2.748583 4.047625 4.099643 5.054610 8.627032 2.157932 7.134623 9.525359 9.320079 10.935370 10.723859 11.436223 0.000000 11.150255 11.012781 15.903219 3.365463 2.876839 3.757147 9.190514 8.702798 14.072163 2.159167 1.106309 4.579032 7.294768 2.194371 5.012286 5.739162 6.417527 6.990882 10.963303 2.781173 9.481091 11.782640 11.700171 13.197277 13.094010 13.763603 2.453008 0.000000 10.869889 10.166892 15.187480 2.615307 4.058438 4.327797 8.872913 8.027015 13.585743 2.143752 1.105932 3.887309 6.622925 2.183705 4.667945 4.774290 6.010066 6.083084 10.370847 3.470061 8.964483 11.273073 10.980790 12.640928 12.346866 13.092076 2.458116 1.782288 0.000000 10.716228 11.738133 15.919093 3.434058 3.586213 2.850257 9.610320 8.780666 13.755499 2.904871 2.206111 4.683856 7.389997 1.104626 5.451724 5.523144 6.782457 6.830432 11.109568 2.792865 9.711239 11.684381 12.032714 13.068108 13.359904 13.818146 3.893958 2.551833 3.113838 0.000000 11.925087 12.202770 16.736348 3.932881 4.776112 4.437542 10.558051 9.566422 14.816645 3.538285 2.183934 5.335669 8.152038 1.104503 6.280684 6.040129 7.640735 7.434223 11.965805 4.088546 10.586313 12.669545 12.741472 14.034014 14.073072 14.653549 4.349740 2.547710 2.503336 1.786507 0.000000 10.335113 10.873535 15.120937 2.624611 4.537447 3.496414 9.221005 8.026795 13.170425 2.832136 2.189095 3.927224 6.643051 1.102661 5.054105 4.432930 6.313353 5.817398 10.439942 3.413549 9.121611 11.083088 11.252466 12.419576 12.546700 13.065228 3.843063 3.109353 2.550615 1.782705 1.790767 0.000000 7.009691 7.081169 11.640919 2.808288 3.059707 3.319279 4.696782 4.652474 9.822966 2.636029 4.154327 2.195718 3.428731 5.158687 1.094524 3.451588 2.155573 3.912971 6.654964 2.709231 5.133723 7.481200 7.476760 8.906057 8.872077 9.484980 2.229409 4.519909 4.519366 5.263511 6.159585 5.185497 0.000000 7.403560 7.439780 11.383211 2.560910 6.039793 4.692057 6.442539 4.614338 9.761062 4.019726 4.761684 2.166901 3.452916 4.848180 3.432735 1.093652 3.924936 2.180533 7.001130 4.762906 5.925733 7.694570 7.678394 8.916228 8.872970 9.412864 4.512045 5.814209 4.664528 5.346485 5.664115 3.996573 4.349777 0.000000 5.006679 5.068395 9.257795 4.678747 5.353188 5.218657 2.215024 2.745828 7.546720 4.998458 6.520537 3.442871 2.173035 7.405127 2.179378 3.922796 1.091381 3.438115 4.295661 4.994294 2.778890 5.162601 5.156581 6.565817 6.528632 7.108479 4.616630 6.981114 6.753838 7.505309 8.437266 7.210071 2.482052 5.016313 0.000000 5.521201 5.533150 8.902630 4.546514 7.478354 6.193852 4.913939 2.649171 7.438403 5.859844 6.938871 3.430314 2.188530 7.209674 3.916146 2.163276 3.446981 1.097436 4.784841 6.358367 4.033014 5.438280 5.415177 6.550523 6.500122 6.982215 6.068274 7.896403 6.867395 7.580612 8.101203 6.425867 5.010406 2.506434 4.347965 0.000000 3.859282 3.851738 6.793750 6.125058 8.326305 7.324984 3.221620 1.023666 5.402930 7.181163 8.497032 4.763823 2.086266 8.984155 4.535972 3.951729 3.384097 2.551264 2.477961 7.460284 2.049287 3.229963 3.198671 4.366265 4.306046 4.767968 7.143225 9.311153 8.500553 9.243727 9.956827 8.344410 5.493885 4.653708 3.751817 2.316458 0.000000 6.066023 3.125723 3.112108 10.832793 12.597216 12.074041 5.410124 5.403005 4.625330 11.699883 13.045749 9.463643 6.733982 13.789405 8.889425 8.828596 7.550409 7.484894 3.447237 12.033880 4.730181 3.903267 2.176164 3.469360 1.091822 2.168286 11.346974 13.728247 12.908851 14.111008 14.730139 13.235877 9.584256 9.519880 7.288335 7.174585 5.096732 0.000000 9.271735 10.653212 14.719418 4.410155 0.995816 2.416832 7.744703 7.923528 12.434208 3.276909 3.981227 4.834753 6.724253 4.524151 4.473896 6.139016 5.556752 6.961303 9.808602 1.975929 8.325857 10.343666 10.824314 11.765993 12.172656 12.582454 3.440628 3.676043 4.959888 3.956207 5.351696 5.119915 3.651386 6.661546 5.710281 7.987697 8.725160 12.980215 0.000000 2.728784 6.983256 4.311970 10.850959 11.998090 10.867066 5.701258 5.738842 1.018390 11.670394 13.117763 9.521588 6.945809 13.437837 8.956343 8.938586 7.686941 7.672216 4.090075 11.355728 5.120804 2.682199 4.847356 2.088552 4.571056 3.379574 11.690083 13.801935 13.405410 13.353764 14.502072 12.855879 9.611862 9.616600 7.432010 7.412173 5.510350 5.518980 11.993200 0.000000 4.279864 6.960456 2.764036 12.042508 13.383386 12.336278 6.580175 6.610012 1.018230 12.917356 14.357157 10.674455 7.951371 14.745298 10.119935 10.005177 8.783714 8.657863 4.586988 12.740375 5.929335 3.383700 4.842861 2.087296 4.069967 2.671679 12.864910 15.064761 14.545778 14.749151 15.790170 14.132200 10.811892 10.657384 8.512001 8.287272 6.258946 4.773790 13.450201 1.757810 0.000000 0.1611838 0.0356341 0.0306005 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 279 279 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16836 NPrTT= 84391 LenC2= 13163 LenP2D= 40472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 4.30D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1099.67322315020 -1099.33392935835 0.339293791852 -1099.76959709709 -0.435667738737 -1100.06796776851 -0.298370671416 -1100.11101015541 -0.043042386903 -1100.12518142947 -0.014171274061 -1100.12689691119 -0.001715481723 -1100.12732147946 -0.000424568270 -1100.12736255474 -0.000041075276 -1100.12736749976 -0.000004945022 -1100.12736841545 -0.000000915687 -1100.12736845605 -0.000000040607 -1100.12736846564 -0.000000009585 -1100.12736846880 -0.000000003166 -1100.12736846907 -0.000000000266 -1100.12736846905 0.000000000022 -1100.12736846910 -0.000000000050 -1100.12736847 17 1.072216843501e+03 -6.637485846033e+03 2.423348597426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279695 IEndB= 279695 NGot= 402653184 MDV= 402476272 LenX= 402476272 LenY= 402389982 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. 2.62874480e-01 -1.18629249e+00 1.32233715e+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 53 53 53 8 8 8 8 7 7 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 -0.005369402 -0.015085082 0.002773496 -0.007532061 0.014310611 -0.007403877 0.014515289 -0.001544729 0.006117464 -0.002846906 0.009804477 -0.004460639 -0.011101636 -0.025779874 -0.010225104 0.016081907 0.048849771 0.048108460 -0.009246964 -0.021933236 -0.071593224 -0.000589126 -0.001520520 -0.008119102 0.003652503 -0.005164983 0.000206093 -0.002423733 0.002858752 -0.003017998 -0.007210882 -0.012753438 -0.010092847 -0.003703951 0.005220385 -0.000703434 0.015347091 0.000723641 0.008239803 0.000077465 0.009351353 0.003162900 -0.002517824 -0.000356954 0.001145165 -0.003659197 0.002945234 0.007479295 0.009683961 -0.005141264 -0.014552528 0.005251947 -0.000725387 -0.000147219 -0.017864724 0.002600620 -0.004274655 -0.011006285 -0.040765078 -0.036647081 0.005583650 0.022608299 0.074244094 0.010776987 0.003090344 0.001903868 0.005605966 0.003901117 0.000332592 0.004041676 -0.007691165 0.006566823 0.002827010 0.016386136 -0.003774832 -0.003879930 -0.004890166 -0.000802535 -0.004801790 0.000892371 0.003381675 0.001216016 0.001592727 0.000482842 0.002382861 -0.001473090 0.003873951 -0.002324319 -0.002438799 0.005544306 -0.004727587 0.000132752 -0.003440424 0.001235765 0.000941978 -0.000693203 -0.002047781 0.000170197 -0.003304126 0.000481317 0.000402130 -0.002106492 -0.001911350 0.001403252 0.004942355 0.003650120 0.001053446 0.004710021 0.002417874 -0.000758510 -0.001992620 -0.002065511 -0.004124013 0.000691835 0.001360376 0.003790875 0.001624714 -0.003701752 -0.002864689 0.000122378 0.004342928 0.001980510 0.001697811 0.074244094 0.014059264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.14953438303 -1100.14957343000 -0.000039046975 -1100.14957294463 0.000000485372 -1100.14957363787 -0.000000693241 -1100.14957371763 -0.000000079756 -1100.14957373391 -0.000000016281 -1100.14957373503 -0.000000001123 -1100.14957373508 -0.000000000050 -1100.14957373515 -0.000000000071 -1100.14957374 9 1.071108693905e+03 -6.590359977287e+03 2.400317643368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279695 IEndB= 279695 NGot= 402653184 MDV= 402476272 LenX= 402476272 LenY= 402389982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823881 -18.800162 -18.781261 -18.750652 -14.053772 -14.032579 -10.048276 -10.020832 -9.995089 -9.985381 -9.976387 -9.974404 -9.968643 -9.968396 -9.956663 -9.953766 -9.941559 -9.918842 -9.915366 -9.912797 -9.911822 -9.908177 -9.885808 -1.030228 -0.978742 -0.963553 -0.950419 -0.877100 -0.873705 -0.807777 -0.781936 -0.742648 -0.735193 -0.714827 -0.688934 -0.684823 -0.660613 -0.657652 -0.652261 -0.640673 -0.601614 -0.584978 -0.576528 -0.565493 -0.557690 -0.535455 -0.527442 -0.512745 -0.506332 -0.493057 -0.482031 -0.468826 -0.442643 -0.439627 -0.432343 -0.419119 -0.418180 -0.409822 -0.402815 -0.392646 -0.391215 -0.384425 -0.382727 -0.381118 -0.376411 -0.367939 -0.359959 -0.356238 -0.346147 -0.334640 -0.332915 -0.328895 -0.322773 -0.316476 -0.314430 -0.309137 -0.302498 -0.294032 -0.289228 -0.286424 -0.263402 -0.261061 -0.254034 -0.253074 -0.242844 -0.241072 -0.239744 -0.234124 -0.232290 -0.214846 -0.195735 -0.186962 -0.108173 -0.071972 -0.069214 -0.068262 -0.065566 -0.055314 -0.051614 -0.043636 -0.006685 0.013697 0.016174 0.022143 0.034466 0.036594 0.038977 0.045902 0.050227 0.052499 0.055225 0.058691 0.069566 0.079082 0.084819 0.091941 0.096961 0.102390 0.109550 0.116096 0.118418 0.128569 0.137444 0.142073 0.149442 0.154547 0.159265 0.160757 0.162740 0.171500 0.176048 0.179373 0.183640 0.185121 0.189632 0.198046 0.204172 0.218273 0.219814 0.225924 0.237315 0.246616 0.258076 0.264830 0.267635 0.271199 0.276221 0.283815 0.284926 0.294353 0.299826 0.302560 0.309773 0.317749 0.322809 0.327497 0.333169 0.334364 0.338147 0.343340 0.354300 0.359819 0.362281 0.366473 0.370524 0.376639 0.377397 0.384687 0.389967 0.391240 0.395240 0.397633 0.401257 0.407869 0.416026 0.417231 0.425441 0.426708 0.436194 0.447123 0.450249 0.453241 0.456367 0.464550 0.470517 0.474149 0.475761 0.483785 0.492688 0.496752 0.507704 0.521488 0.525462 0.531983 0.548467 0.556700 0.561648 0.594198 0.608046 0.613324 0.614168 0.616475 0.623812 0.641874 0.650044 0.661776 0.673353 0.695278 0.702203 0.727642 0.741784 0.760205 0.764372 0.777467 0.787035 0.799241 0.800898 0.806071 0.813072 0.837166 0.844550 0.854022 0.858751 0.879119 0.883698 0.890385 0.908288 0.916992 0.932459 0.938295 0.951768 0.959290 0.964667 0.979043 0.993625 1.001485 1.004035 1.011980 1.036862 1.044829 1.072118 1.078055 1.086954 1.089403 1.101895 1.124670 1.149537 1.162095 1.175033 1.184431 1.195490 1.201687 1.228129 1.233316 1.255357 1.297067 1.316001 1.350321 1.362004 1.399665 1.424877 1.444767 1.494759 1.617659 1.714502 1.733845 1.846417 12.735214 13.709507 13.973960 22.252603 22.305068 22.384990 22.516352 22.534125 22.540500 22.544913 22.569188 22.581330 22.594574 22.622328 22.635055 22.650056 22.661947 22.715467 22.778098 22.784201 31.484250 31.499918 41.449709 41.536755 41.549350 41.576204 29.116062 29.115636 29.116599 29.116978 22.044274 22.045858 15.956603 15.956025 15.956820 15.958225 15.956569 15.956970 15.956641 15.956656 15.956614 15.953128 15.954232 15.954786 15.957430 15.954187 15.954382 15.954086 15.957335 2.501879 2.529507 2.452732 2.867483 1.827670 2.105269 1.571030 1.581526 1.531043 1.429584 1.383832 1.607827 1.563437 1.136859 0.880113 1.321521 0.952777 1.704413 1.649126 1.393765 1.401071 1.460279 1.612103 1.612524 1.484350 1.335654 1.317970 1.750910 1.387646 1.609495 1.400508 1.606815 1.726717 1.827102 1.295745 1.260177 1.122285 1.258553 1.108793 1.247993 1.317851 1.539708 1.801292 2.040614 1.858918 1.490135 1.148311 1.534544 1.180607 1.324150 1.155257 1.306362 1.227818 1.666186 0.890970 2.302283 2.034256 0.950605 0.612950 0.855135 1.577774 1.939556 0.963244 0.631982 1.173789 1.092444 2.187751 1.335526 1.790153 1.264734 1.492703 1.369777 2.268419 1.477828 1.740053 1.615051 1.438037 1.809947 0.631554 0.566465 1.684107 0.333417 0.272493 0.347312 0.415106 0.251213 0.374074 1.783807 0.446166 1.671386 1.041731 1.290051 1.141738 1.229014 1.746547 1.635052 1.291560 1.282107 2.069526 2.040916 1.488909 1.690709 1.280278 1.486286 1.604342 1.184425 1.580837 1.383631 1.604058 1.896005 1.230895 1.491617 1.393922 1.201585 1.219850 1.528882 1.528208 1.310405 1.927803 1.402831 1.476745 1.344113 1.410491 1.328029 1.323246 1.684804 1.544476 1.613849 1.437617 1.763751 1.400046 1.531939 1.718960 1.512320 1.463710 1.919252 1.653019 1.946625 1.808907 1.601113 2.008534 1.871469 1.554243 1.712174 2.208503 2.019866 2.227751 2.077980 2.000084 1.952067 2.060863 1.956578 1.875430 1.992444 2.015683 2.180662 2.317050 2.229297 1.874538 1.874306 2.042862 1.923965 1.733595 2.242790 2.402812 2.014675 2.813659 2.042470 1.866891 1.760982 1.999088 2.385470 3.275764 2.350954 2.194016 2.451088 2.775762 2.670874 2.188398 2.984623 2.047072 2.087855 2.640654 2.629969 2.271563 2.491592 2.281261 1.217364 2.110313 2.554336 2.638194 1.553724 1.927431 2.400886 2.260534 2.254503 2.586358 2.549256 2.739501 2.707545 2.758468 2.679965 2.551911 2.776651 2.558932 3.044478 2.884116 2.800606 2.908967 2.820806 2.765095 2.755556 2.737445 2.696077 2.606072 2.848275 3.025207 2.689272 2.594995 2.677944 2.655316 2.615417 2.715342 2.877105 2.729564 2.671261 2.255436 2.477440 2.904791 2.419885 2.709277 2.760110 2.530260 2.772510 2.679320 2.754619 2.755682 3.621443 3.469320 3.492592 4.869725 5.043679 5.213793 5.430352 2.843874 2.937002 2.995554 57.391288 57.401264 57.406464 57.381812 57.400899 57.400582 57.377422 57.400262 57.376140 57.397794 57.391287 57.371927 57.377149 57.367478 57.397928 57.384131 57.380577 80.070698 80.067974 105.853153 105.840159 105.842964 105.840204 1.071108693905D+03 PT18983.700S 2017-11-20T01:50:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 I I I O O O O N N 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 0.150819 0.151940 0.134994 -0.293152 -0.418576 -0.201314 -0.162709 -0.433871 -0.685966 -0.099520 -0.392234 0.334570 0.530266 -0.703243 -0.411773 -0.325844 -0.302006 -0.453453 0.525052 0.158603 0.017657 -0.739838 -0.595320 0.846200 -0.084779 -0.623688 0.258088 0.220397 0.227199 0.220119 0.218714 0.256138 0.251472 0.287021 0.305192 0.231306 0.325280 0.271079 0.377499 0.312735 0.314947 0.00000 -14.03258 -10.04828 -10.02083 -9.99509 -9.98538 -9.97639 -9.97440 -9.96864 -9.96840 -9.95666 -9.95377 -9.94156 -9.91884 -9.91537 -9.91280 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0.19805 0.20417 0.21827 0.21981 0.22592 0.23731 0.24662 0.25808 0.26483 0.26763 0.27120 0.27622 0.28381 0.28493 0.29435 0.29983 0.30256 0.30977 0.31775 0.32281 0.32750 0.33317 0.33436 0.33815 0.34334 0.35430 0.35982 0.36228 0.36647 0.37052 0.37664 0.37740 0.38469 0.38997 0.39124 0.39524 0.39763 0.40126 0.40787 0.41603 0.41723 0.42544 0.42671 0.43619 0.44712 0.45025 0.45324 0.45637 0.46455 0.47052 0.47415 0.47576 0.48379 0.49269 0.49675 0.50770 0.52149 0.52546 0.53198 0.54847 0.55670 0.56165 0.59420 0.60805 0.61332 0.61417 0.61648 0.62381 0.64187 0.65004 0.66178 0.67335 0.69528 0.70220 0.72764 0.74178 0.76020 0.76437 0.77747 0.78704 0.79924 0.80090 0.80607 0.81307 0.83717 0.84455 0.85402 0.85875 0.87912 0.88370 0.89038 0.90829 0.91699 0.93246 0.93829 0.95177 0.95929 0.96467 0.97904 0.99362 1.00149 1.00404 1.01198 1.03686 1.04483 1.07212 1.07806 1.08695 1.08940 1.10189 1.12467 1.14954 1.16210 1.17503 1.18443 1.19549 1.20169 1.22813 1.23332 1.25536 1.29707 1.31600 1.35032 1.36200 1.39966 1.42488 1.44477 1.49476 1.61766 1.71450 1.73384 1.84642 12.73521 13.70951 13.97396 22.25260 22.30507 22.38499 22.51635 22.53413 22.54050 22.54491 22.56919 22.58133 22.59457 22.62233 22.63506 22.65006 22.66195 22.71547 22.77810 22.78420 31.48425 31.49992 41.44971 41.53676 41.54935 41.57620 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 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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 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-0.412442 0.392757 0.515514 -0.686452 -0.335357 -0.380601 -0.356905 -0.423225 0.444370 0.144705 0.028508 -0.686148 -0.542779 0.827711 -0.114158 -0.575484 0.254941 0.220073 0.230878 0.225507 0.214781 0.246542 0.248263 0.252454 0.304759 0.224554 0.327415 0.271612 0.382101 0.313148 0.315302 0.00000 -9.11353819e-02 3.04025609e-01 8.31372737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2316 0.7728 2.1131 2.2619 -157.8094 -187.0840 -193.5932 2.9438 27.7648 -3.5973 21.6862 -7.5885 -14.0977 2.9438 27.7648 -3.5973 -589.3546 69.1229 64.7247 -247.9987 -17.3585 47.3971 -178.6094 39.1894 24.8892 -67.0787 -24260.3459 -2169.9140 -2271.0134 -390.2827 244.1902 -221.4178 494.8894 -653.6746 385.6538 -4647.9083 -4822.2458 -703.7458 15.0190 -121.5790 -267.0078 0 -1100.1495737 9.324E-9 1.369E-5 16.123127,-5.6418393,-10.4812877,2.1886197,20.6424427,-2.674468 C01 [X(C17H15I3N2O4)] -0.0911354 0.3040256 0.8313727 @ -0.000003662 -0.000006502 -0.000008270 0.000004493 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0.000005932 0.000007581 0.000016931 -0.000004883 -0.000009195 0.000010146 -0.000009656 -0.000007582 0.000005712 0.000000549 -0.000005666 0.000009610 -0.000002791 -0.000006868 0.000011147 -0.000009598 -0.000007973 0.000002104 0.000006671 0.000006139 -0.000012165 0.000001770 -0.000008280 0.000008203 0.000003447 -0.000008110 0.000001529 -0.000001623 0.000011233 0.000008220 -0.000000590 -0.000005071 -0.000010861 0.000004296 -0.000003873 -0.000005389 0.000007509 0.000000550 -0.000003536 676.9063100000005 AuxInfo=1/0/N:14,11,17,18,15,16,25,13,12,23,26,10,19,22,24,21,20,2,3,1,9,8,7,5,6,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s4;s8;s11;s12;s12;s13s15;s13s16;;s5s6s10;s7s8s19;s1s19;s2s19;s9s22;s23;s3s24s25;s10;s11;s11;s14;s14;s14;s15;s16;s17;s18;s8;s25;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211231 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H15I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 676.9063100000005 0 1 AuxInfo=1/0/N:14,11,17,18,15,16,25,13,12,23,26,10,19,22,24,21,20,2,3,1,9,8,7,5,6,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s4;s8;s11;s12;s12;s13s15;s13s16;;s5s6s10;s7s8s19;s1s19;s2s19;s9s22;s23;s3s24s25;s10;s11;s11;s14;s14;s14;s15;s16;s17;s18;s8;s25;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5134.inp" -scrdir="/scratch/" chk=000211231-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 000211231 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 41 127 127 127 16 16 16 16 14 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 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 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 5 5 5 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000072 0.076731 0.027011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.249501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.7840910477 293 669 293 92 92 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 41 41 41 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 0 676.9063100000005 AuxInfo=1/0/N:14,11,17,18,15,16,25,13,12,23,26,10,19,22,24,21,20,2,3,1,9,8,7,5,6,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s4;s8;s11;s12;s12;s13s15;s13s16;;s5s6s10;s7s8s19;s1s19;s2s19;s9s22;s23;s3s24s25;s10;s11;s11;s14;s14;s14;s15;s16;s17;s18;s8;s25;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.199411 0.000000 6.208014 6.095413 0.000000 8.317555 8.366575 12.866977 0.000000 9.282643 10.131151 14.495431 3.652972 0.000000 8.165851 9.925730 13.678403 2.895236 2.328724 0.000000 3.737427 3.816722 7.205748 6.707181 7.492091 7.215015 0.000000 3.757329 3.786373 7.222399 5.663447 7.539455 6.718610 2.355144 0.000000 3.276071 6.402223 3.307344 11.074014 12.370227 11.324293 5.670378 5.696550 0.000000 9.043268 9.114456 13.783263 1.461067 2.398638 2.502158 7.181434 6.571684 11.927622 0.000000 10.506349 10.395267 15.184953 2.416178 3.149884 3.377717 8.694967 7.966213 13.374280 1.547983 0.000000 7.024024 7.079546 11.471579 1.410822 4.174335 3.343674 5.358786 4.258416 9.709079 2.466438 3.741188 0.000000 4.672093 4.709513 8.647127 4.240970 6.269781 5.443773 3.005577 1.426105 7.009655 5.160052 6.542577 2.833695 0.000000 10.842982 11.315319 15.741327 2.965885 3.935187 3.387872 9.518230 8.562426 13.765041 2.592752 1.542143 4.343312 7.148541 0.000000 6.401943 6.462749 10.922020 2.507460 3.895766 3.553385 4.289890 3.777334 9.138771 2.921503 4.421038 1.414580 2.449781 5.258970 0.000000 6.628919 6.667537 10.744964 2.383592 5.535202 4.356876 5.402013 3.732328 9.079738 3.728568 4.780024 1.415098 2.454951 5.117770 2.448879 0.000000 5.223073 5.277999 9.539172 3.776761 5.105391 4.670698 2.931147 2.501162 7.812820 4.332362 5.822423 2.451268 1.417352 6.612433 1.411627 2.831436 0.000000 5.503390 5.531025 9.342885 3.684382 6.437006 5.299618 4.404346 2.435033 7.750050 4.903339 6.089686 2.439392 1.422023 6.490588 2.818730 1.403251 2.450209 0.000000 3.103156 3.130894 4.986281 8.053283 9.531261 8.848273 2.438132 2.431992 3.766467 8.854869 10.298865 6.642592 3.821804 10.946451 5.960862 6.159301 4.564196 4.825937 0.000000 8.649606 9.647145 13.876745 2.472855 1.405783 1.243910 7.142519 6.781787 11.728820 1.536890 2.540330 3.097449 5.441459 3.073600 3.193287 4.360534 4.490207 5.374923 8.940619 0.000000 3.295329 3.350560 6.508943 6.671879 8.022217 7.440387 1.265247 1.386286 5.020431 7.387251 8.854753 5.266309 2.533369 9.558347 4.474830 4.977058 3.067062 3.766106 1.524934 7.463731 0.000000 2.162764 4.448599 4.448771 8.830582 10.180085 9.300293 3.315434 3.328236 2.465138 9.646295 11.105995 7.435839 4.669874 11.622777 6.793280 6.905121 5.428831 5.573956 1.413789 9.559657 2.556920 0.000000 4.436394 2.152435 4.415289 8.817088 10.462825 9.919814 3.325627 3.310420 4.250621 9.640925 11.033140 7.424813 4.653161 11.766815 6.784362 6.888891 5.418388 5.554384 1.417775 9.896671 2.556179 2.432780 0.000000 3.108116 5.022587 3.125851 10.201065 11.613439 10.702517 4.618234 4.636598 1.379791 11.056809 12.502528 8.807248 6.019277 12.996245 8.206969 8.191251 6.838759 6.826266 2.503244 10.986090 3.894820 1.434580 2.870834 0.000000 4.974202 3.080228 3.075398 10.159817 11.839586 11.228950 4.590669 4.586668 3.748632 11.023056 12.408118 8.767373 5.972249 13.100375 8.168416 8.146968 6.797746 6.778223 2.458179 11.258620 3.855175 2.811449 1.410927 2.486396 0.000000 4.437820 4.412290 2.156893 10.765213 12.343022 11.564712 5.094097 5.104198 2.458985 11.645524 13.062972 9.362278 6.530098 13.647915 8.772949 8.706618 7.385912 7.313604 2.830024 11.732237 4.353241 2.428911 2.434451 1.432753 1.404704 0.000000 9.093407 8.621825 13.578694 2.121970 2.472051 3.285913 6.809605 6.449690 11.884218 1.107884 2.179281 2.706704 5.089670 3.532636 2.748582 4.047625 4.099643 5.054610 8.627032 2.157932 7.134623 9.525359 9.320078 10.935369 10.723859 11.436223 0.000000 11.150255 11.012781 15.903218 3.365462 2.876840 3.757147 9.190513 8.702798 14.072162 2.159166 1.106308 4.579032 7.294768 2.194371 5.012285 5.739162 6.417526 6.990882 10.963303 2.781173 9.481091 11.782639 11.700170 13.197277 13.094009 13.763603 2.453008 0.000000 10.869888 10.166892 15.187480 2.615307 4.058438 4.327797 8.872913 8.027015 13.585743 2.143752 1.105932 3.887309 6.622925 2.183704 4.667945 4.774290 6.010066 6.083084 10.370847 3.470060 8.964483 11.273073 10.980789 12.640928 12.346866 13.092077 2.458116 1.782287 0.000000 10.716228 11.738133 15.919092 3.434057 3.586213 2.850257 9.610320 8.780665 13.755498 2.904871 2.206111 4.683856 7.389997 1.104626 5.451723 5.523144 6.782457 6.830431 11.109568 2.792865 9.711239 11.684381 12.032713 13.068108 13.359903 13.818146 3.893958 2.551833 3.113838 0.000000 11.925087 12.202770 16.736348 3.932881 4.776112 4.437542 10.558051 9.566422 14.816645 3.538285 2.183934 5.335669 8.152038 1.104503 6.280684 6.040129 7.640735 7.434223 11.965804 4.088546 10.586313 12.669545 12.741471 14.034014 14.073072 14.653549 4.349740 2.547710 2.503335 1.786508 0.000000 10.335112 10.873535 15.120936 2.624610 4.537447 3.496414 9.221005 8.026795 13.170425 2.832136 2.189096 3.927223 6.643051 1.102660 5.054104 4.432930 6.313353 5.817398 10.439942 3.413548 9.121611 11.083088 11.252465 12.419576 12.546699 13.065228 3.843063 3.109353 2.550615 1.782705 1.790767 0.000000 7.009691 7.081168 11.640919 2.808288 3.059707 3.319279 4.696782 4.652474 9.822965 2.636029 4.154327 2.195718 3.428731 5.158687 1.094524 3.451587 2.155573 3.912971 6.654963 2.709231 5.133723 7.481200 7.476759 8.906057 8.872076 9.484980 2.229408 4.519909 4.519365 5.263512 6.159585 5.185497 0.000000 7.403559 7.439780 11.383210 2.560910 6.039793 4.692057 6.442539 4.614338 9.761062 4.019727 4.761684 2.166901 3.452916 4.848179 3.432734 1.093652 3.924935 2.180533 7.001130 4.762906 5.925733 7.694570 7.678393 8.916228 8.872970 9.412864 4.512044 5.814208 4.664527 5.346485 5.664115 3.996573 4.349777 0.000000 5.006677 5.068395 9.257794 4.678747 5.353189 5.218657 2.215024 2.745827 7.546719 4.998458 6.520538 3.442871 2.173034 7.405127 2.179378 3.922796 1.091381 3.438115 4.295660 4.994295 2.778890 5.162600 5.156581 6.565816 6.528631 7.108479 4.616630 6.981114 6.753838 7.505309 8.437266 7.210071 2.482052 5.016312 0.000000 5.521201 5.533151 8.902629 4.546514 7.478355 6.193852 4.913940 2.649171 7.438403 5.859845 6.938872 3.430314 2.188531 7.209674 3.916146 2.163276 3.446981 1.097436 4.784841 6.358368 4.033014 5.438280 5.415176 6.550523 6.500122 6.982215 6.068274 7.896403 6.867395 7.580612 8.101203 6.425867 5.010406 2.506435 4.347965 0.000000 3.859283 3.851738 6.793750 6.125057 8.326305 7.324983 3.221620 1.023666 5.402930 7.181162 8.497032 4.763823 2.086265 8.984154 4.535972 3.951729 3.384097 2.551263 2.477961 7.460284 2.049287 3.229964 3.198671 4.366266 4.306046 4.767969 7.143224 9.311152 8.500552 9.243727 9.956827 8.344409 5.493884 4.653707 3.751816 2.316458 0.000000 6.066023 3.125723 3.112108 10.832793 12.597216 12.074041 5.410125 5.403005 4.625330 11.699883 13.045749 9.463643 6.733982 13.789405 8.889425 8.828595 7.550409 7.484894 3.447237 12.033880 4.730181 3.903267 2.176164 3.469360 1.091823 2.168286 11.346973 13.728247 12.908851 14.111008 14.730139 13.235877 9.584256 9.519880 7.288335 7.174585 5.096733 0.000000 9.271735 10.653213 14.719418 4.410156 0.995816 2.416833 7.744703 7.923528 12.434208 3.276909 3.981227 4.834753 6.724254 4.524152 4.473896 6.139017 5.556753 6.961303 9.808602 1.975930 8.325858 10.343666 10.824314 11.765993 12.172656 12.582455 3.440628 3.676044 4.959888 3.956207 5.351696 5.119915 3.651387 6.661546 5.710282 7.987698 8.725161 12.980215 0.000000 2.728784 6.983255 4.311969 10.850959 11.998090 10.867066 5.701259 5.738842 1.018390 11.670394 13.117763 9.521588 6.945808 13.437837 8.956343 8.938586 7.686941 7.672216 4.090075 11.355729 5.120804 2.682199 4.847356 2.088552 4.571056 3.379573 11.690083 13.801935 13.405410 13.353764 14.502072 12.855879 9.611862 9.616601 7.432009 7.412173 5.510351 5.518980 11.993201 0.000000 4.279865 6.960455 2.764036 12.042508 13.383385 12.336278 6.580175 6.610011 1.018230 12.917356 14.357157 10.674455 7.951371 14.745298 10.119935 10.005177 8.783714 8.657862 4.586988 12.740375 5.929335 3.383700 4.842861 2.087296 4.069966 2.671678 12.864910 15.064760 14.545778 14.749151 15.790169 14.132199 10.811891 10.657383 8.512000 8.287272 6.258946 4.773790 13.450201 1.757810 0.000000 C17H15I3N2O4 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 0 676.9063100000005 AuxInfo=1/0/N:14,11,17,18,15,16,25,13,12,23,26,10,19,22,24,21,20,2,3,1,9,8,7,5,6,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s10;s4;s8;s11;s12;s12;s13s15;s13s16;;s5s6s10;s7s8s19;s1s19;s2s19;s9s22;s23;s3s24s25;s10;s11;s11;s14;s14;s14;s15;s16;s17;s18;s8;s25;s5;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611838 0.0356341 0.0306005 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= 16836 NPrTT= 84391 LenC2= 13163 LenP2D= 40472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 4.30D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1099.70268252587 -1099.13022180478 0.572460721091 -1099.64324609975 -0.513024294970 -1100.08346681579 -0.440220716039 -1100.12562125922 -0.042154443432 -1100.14727950938 -0.021658250165 -1100.14895971197 -0.001680202591 -1100.14949631130 -0.000536599325 -1100.14956075022 -0.000064438922 -1100.14957009272 -0.000009342503 -1100.14957275620 -0.000002663476 -1100.14957290010 -0.000000143897 -1100.14957294380 -0.000000043702 -1100.14957295233 -0.000000008531 -1100.14957295317 -0.000000000839 -1100.14957295333 -0.000000000160 -1100.14957295326 0.000000000067 -1100.14957295336 -0.000000000101 -1100.14957295 18 1.071108734168e+03 -6.590360000143e+03 2.400317601974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 280171 IEndB= 280171 NGot= 402653184 MDV= 402475796 LenX= 402475796 LenY= 402389506 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652477 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 8.26D+02 1.21D+01. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.84D+02 2.90D+00. 123 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 9.62D-01 1.75D-01. 123 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.48D-03 3.64D-03. 105 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.19D-07 5.62D-05. 26 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.72D-11 8.59D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 6.85D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 629 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.867 -11.500 283.986 13.446 -1.044 179.060 700.494 -29.466 532.987 32.120 -14.745 378.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7405.900S 2017-11-20T02:21:58.000+01:00 -18.82387 -18.80015 -18.78127 -18.75066 -14.05378 -14.03258 -10.04828 -10.02084 -9.99509 -9.98538 -9.97638 -9.97440 -9.96864 -9.96840 -9.95667 -9.95377 -9.94156 -9.91884 -9.91537 -9.91280 -9.91182 -9.90818 -9.88581 -1.03023 -0.97874 -0.96356 -0.95042 -0.87710 -0.87371 -0.80778 -0.78193 -0.74265 -0.73519 -0.71483 -0.68894 -0.68482 -0.66061 -0.65764 -0.65226 -0.64068 -0.60161 -0.58498 -0.57653 -0.56549 -0.55769 -0.53545 -0.52744 -0.51275 -0.50633 -0.49305 -0.48203 -0.46883 -0.44265 -0.43963 -0.43235 -0.41912 -0.41818 -0.40982 -0.40281 -0.39264 -0.39122 -0.38443 -0.38273 -0.38112 -0.37641 -0.36794 -0.35996 -0.35624 -0.34614 -0.33464 -0.33291 -0.32889 -0.32277 -0.31648 -0.31443 -0.30914 -0.30250 -0.29403 -0.28923 -0.28642 -0.26340 -0.26104 -0.25402 -0.25307 -0.24284 -0.24107 -0.23977 -0.23413 -0.23229 -0.21485 -0.19574 -0.18696 -0.10817 -0.07197 -0.06921 -0.06826 -0.06557 -0.05532 -0.05162 -0.04364 -0.00668 0.01374 0.01622 0.02215 0.03455 0.03673 0.03897 0.04592 0.05031 0.05240 0.05523 0.05879 0.06957 0.07912 0.08484 0.09194 0.09696 0.10239 0.10955 0.11611 0.11842 0.12856 0.13744 0.14208 0.14944 0.15456 0.15927 0.16075 0.16274 0.17151 0.17604 0.17937 0.18364 0.18512 0.18964 0.19805 0.20417 0.21826 0.21980 0.22593 0.23729 0.24662 0.25809 0.26483 0.26762 0.27118 0.27623 0.28374 0.28492 0.29433 0.29985 0.30255 0.30976 0.31770 0.32276 0.32751 0.33320 0.33432 0.33814 0.34335 0.35431 0.35982 0.36228 0.36650 0.37054 0.37665 0.37741 0.38470 0.38996 0.39124 0.39525 0.39765 0.40126 0.40793 0.41603 0.41723 0.42546 0.42671 0.43618 0.44713 0.45025 0.45326 0.45638 0.46455 0.47054 0.47417 0.47576 0.48379 0.49270 0.49676 0.50774 0.52152 0.52548 0.53198 0.54847 0.55670 0.56167 0.59419 0.60803 0.61331 0.61418 0.61646 0.62380 0.64187 0.64999 0.66177 0.67336 0.69529 0.70220 0.72765 0.74185 0.76017 0.76437 0.77744 0.78707 0.79928 0.80089 0.80610 0.81309 0.83718 0.84455 0.85402 0.85876 0.87909 0.88371 0.89043 0.90828 0.91702 0.93247 0.93830 0.95179 0.95929 0.96467 0.97906 0.99363 1.00149 1.00403 1.01200 1.03687 1.04476 1.07213 1.07809 1.08696 1.08941 1.10190 1.12467 1.14954 1.16209 1.17506 1.18443 1.19550 1.20169 1.22818 1.23333 1.25536 1.29706 1.31599 1.35031 1.36201 1.39966 1.42489 1.44478 1.49474 1.61766 1.71453 1.73384 1.84645 12.73524 13.70952 13.97397 22.25260 22.30507 22.38499 22.51635 22.53412 22.54050 22.54491 22.56918 22.58133 22.59457 22.62233 22.63505 22.65005 22.66195 22.71546 22.77809 22.78420 31.48425 31.49992 41.44972 41.53675 41.54935 41.57621 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 I I I O O O O N N 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 0.135131 0.135627 0.117505 -0.277697 -0.419332 -0.195162 -0.205092 -0.411065 -0.677921 -0.074531 -0.412529 0.392794 0.515350 -0.686335 -0.335333 -0.380660 -0.356586 -0.423346 0.444158 0.144674 0.028487 -0.685587 -0.542912 0.827595 -0.113997 -0.575501 0.254914 0.220087 0.230901 0.225496 0.214764 0.246507 0.248287 0.252451 0.304751 0.224570 0.327434 0.271574 0.382096 0.313147 0.315289 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 25 26 I I I O O O O N N C C C C C C C C C C C C C C C C C 0.135131 0.135627 0.117505 -0.277697 -0.037236 -0.195162 -0.205092 -0.083631 -0.049485 0.180383 0.038459 0.392794 0.515350 0.000433 -0.087046 -0.128209 -0.051835 -0.198777 0.444158 0.144674 0.028487 -0.685587 -0.542912 0.827595 0.157577 -0.575501 0.00000 -1.57842845e-02 -3.84003230e-01 8.02363246e-01 4.64867146e+02 -1.15003887e+01 2.83986341e+02 1.34458858e+01 -1.04387941e+00 1.79060252e+02 -4.2329 -0.0006 -0.0003 0.0002 2.2821 2.9051 7.0694 14.6151 16.7892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4250 14.5210 16.6591 26.4321 33.5270 52.9760 57.4393 66.8982 73.6565 82.7871 85.7400 88.5000 98.5610 108.0176 125.5049 135.5898 160.0705 168.7886 189.1503 205.1048 237.7408 248.7129 266.2933 271.8248 294.8810 300.8367 310.9005 350.3559 361.2771 388.4070 414.3238 418.1018 435.0700 445.7114 485.8905 498.6533 500.0831 508.3099 527.9656 548.0672 594.8795 611.2248 616.6482 641.6528 641.9175 659.0781 690.8447 698.0951 703.2220 721.2619 741.1857 756.2572 788.4942 815.6387 819.1724 831.4959 843.7634 854.7577 878.6187 910.5664 943.0968 950.0936 970.1690 975.4590 1000.8134 1003.4091 1022.3534 1048.2242 1069.3236 1093.4646 1123.2706 1133.4873 1142.1789 1183.4856 1211.1100 1222.4457 1238.5202 1258.8465 1267.2746 1275.9970 1279.1481 1310.8384 1339.9793 1343.6274 1359.5066 1365.9465 1377.9205 1400.7874 1420.7583 1436.7210 1457.1830 1474.8802 1487.2949 1496.4129 1504.3036 1517.0351 1563.0780 1595.0029 1606.6142 1626.2003 1628.1825 1679.7790 2993.9150 2995.1906 3009.7110 3059.2630 3086.9041 3105.9601 3119.7962 3152.7023 3171.0865 3180.8960 3193.7787 3512.4473 3513.2243 3519.3785 3654.0480 11.7409 19.9904 7.0413 7.2843 8.1772 5.4751 6.0552 6.3472 8.0360 5.0597 3.7734 11.7909 15.2022 10.5616 6.5485 4.0993 110.1750 1.7929 4.4398 4.7338 4.9550 2.9421 6.7767 7.2561 5.1075 4.3371 5.5718 7.0167 5.4514 5.2917 3.1347 3.4408 3.2469 1.3781 1.3809 3.5338 3.7760 3.5822 2.5380 4.4286 1.9533 7.8948 3.2320 2.7445 1.5940 6.4751 5.0685 5.7656 8.1966 3.8622 3.8699 3.2103 3.2339 1.4780 3.3059 2.3423 1.7181 5.8673 1.3694 2.5310 1.3697 4.9957 3.2711 1.3215 2.7818 10.5849 2.4875 1.7320 1.6499 3.3241 1.3910 1.7227 2.9228 1.3485 2.2156 2.6520 1.4398 1.9485 1.3606 2.4137 1.3815 1.4407 1.3993 5.4019 1.5098 5.8438 6.3086 1.2162 4.1046 4.9353 1.0812 1.0407 1.0556 2.2731 2.5353 7.9568 4.3381 7.6029 4.8999 1.4028 5.9955 9.0889 1.0719 1.0397 1.0688 1.1015 1.1001 1.1001 1.0902 1.0900 1.0948 1.0930 1.0948 1.0456 1.0642 1.0768 1.1038 0.0003 0.0025 0.0012 0.0030 0.0054 0.0091 0.0118 0.0167 0.0257 0.0204 0.0163 0.0544 0.0870 0.0726 0.0608 0.0444 1.6632 0.0301 0.0936 0.1173 0.1650 0.1072 0.2831 0.3159 0.2617 0.2313 0.3173 0.5075 0.4192 0.4704 0.3171 0.3544 0.3621 0.1613 0.1921 0.5177 0.5564 0.5453 0.4168 0.7838 0.4073 1.7378 0.7241 0.6658 0.3870 1.6572 1.4252 1.6555 2.3882 1.1838 1.2526 1.0818 1.1846 0.5793 1.3071 0.9541 0.7207 2.5257 0.6228 1.2364 0.7178 2.6569 1.8140 0.7409 1.6416 6.2790 1.5319 1.1212 1.1115 2.3417 1.0341 1.3040 2.2466 1.1129 1.9148 2.3350 1.3012 1.8193 1.2874 2.3154 1.3318 1.4585 1.4803 5.7458 1.6441 6.4241 7.0572 1.4060 4.8816 6.0022 1.3526 1.3338 1.3757 2.9990 3.3803 10.7890 6.2448 11.3961 7.4519 2.1857 9.3644 15.1101 5.6609 5.4955 5.7044 6.0740 6.1761 6.2530 6.2516 6.3834 6.4861 6.5160 6.5796 7.6003 7.7391 7.8581 8.6833 0.3479 0.0649 0.3409 1.0224 1.0214 2.3369 1.0625 0.6774 0.5139 1.0523 1.2360 1.7957 0.7566 1.3014 0.6301 0.9707 0.0053 0.5239 0.2140 2.7692 2.6333 0.0023 4.2098 0.9683 1.4998 8.3229 6.9050 6.0389 4.5468 1.7164 0.0191 24.0865 0.4026 1.9169 231.6371 41.2476 5.4990 8.7368 20.5480 0.6377 83.2699 31.3549 42.7036 24.4776 22.8989 43.3797 40.2064 11.0655 9.4856 0.5186 17.4149 11.6868 21.3028 18.9062 25.8481 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