Gaussian 09 GINC-KIMIK2152 CBGUSER 000123042 EM64L-G09RevD.01 27-Aug-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 312.2781999999998 0 1 AuxInfo=1/0/N:26,25,24,23,20,22,21,19,12,10,14,16,15,8,9,7,13,18,17,11,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s4;s3s5;s2;s3;s9;s6s10;s11;s6s13;s4;s5;s15;s16s17;s11;s13;s17;s18;s19;s20s23;s21;s22s25;s7;s8;s9;s10;s12;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12400.inp" -scrdir="/scratch/" chk=000123042.chk nprocshared=12 mem=21GB #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 000123042 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 2 3 7 6 9 8 10 5 7 15 8 16 12 14 27 28 11 29 12 30 13 19 31 14 20 32 17 33 18 34 18 21 22 23 35 24 36 25 37 26 38 24 39 40 26 41 42 1.4421 1.4158 1.4187 1.4164 1.4189 1.4059 1.397 1.4034 1.4085 1.4062 1.4016 1.4059 1.3968 1.4059 1.0887 1.0906 1.4082 1.0886 1.3906 1.0886 1.4063 1.4058 1.0885 1.4013 1.4055 1.0905 1.405 1.0902 1.4045 1.09 1.4112 1.4049 1.4047 1.3953 1.0882 1.3947 1.0882 1.3951 1.0881 1.395 1.0881 1.3909 1.086 1.086 1.3913 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 1 6 1 1 8 5 5 7 4 4 8 2 2 12 1 1 4 3 3 5 2 2 11 3 3 12 9 9 13 6 6 10 11 11 14 6 6 13 4 4 17 5 5 18 15 15 18 16 16 17 11 11 23 13 13 24 17 17 25 18 18 26 19 19 24 20 20 23 21 21 26 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 7 7 6 9 9 8 10 10 7 15 15 8 16 16 12 14 14 4 27 27 5 28 28 11 29 29 12 30 30 13 19 19 10 31 31 14 20 20 13 32 32 17 33 33 18 34 34 18 21 21 17 22 22 23 35 35 24 36 36 25 37 37 26 38 38 24 39 39 23 40 40 26 41 41 25 42 42 119.2162 124.2729 116.5109 119.2001 124.2325 116.5673 120.6739 119.9248 119.4013 119.1618 119.2033 121.635 118.8923 119.5011 121.6066 119.9122 120.7099 119.3779 123.0185 119.812 117.1694 121.7426 119.2993 118.9581 122.9575 119.873 117.1695 120.8679 120.7273 118.4049 119.169 121.6599 119.1712 120.8788 120.7248 118.3964 118.8911 119.4635 121.6454 121.7052 119.338 118.9568 121.5 119.2718 119.2282 121.3947 119.3131 119.2923 119.2168 121.499 119.2843 119.1842 121.5146 119.3012 120.8097 120.4885 118.7018 120.6996 120.5225 118.7779 120.7189 120.5275 118.7536 120.7186 120.5266 118.7548 119.9352 119.9872 120.0776 119.9208 120.0084 120.0708 119.9906 119.9666 120.0428 119.9865 119.9776 120.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 6 6 1 1 10 10 1 1 8 8 7 7 15 15 5 5 15 15 5 5 7 7 4 4 16 16 4 4 8 8 2 2 14 14 2 2 12 12 2 2 29 29 3 3 30 30 9 9 19 19 9 9 13 13 11 11 20 20 11 11 14 14 4 4 33 33 5 5 34 34 15 15 21 21 15 15 18 18 16 16 17 17 11 11 35 35 13 13 36 36 17 17 37 37 18 18 38 38 19 19 39 39 21 21 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 3 3 3 3 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 5 5 5 5 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 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 24 24 24 24 26 26 26 26 6 9 6 9 8 10 8 10 4 27 4 27 12 14 12 14 11 29 11 29 5 28 5 28 12 30 12 30 8 16 8 16 1 27 1 27 17 33 17 33 3 28 3 28 18 34 18 34 10 31 10 31 13 32 13 32 13 19 13 19 6 31 6 31 14 20 14 20 23 35 23 35 6 32 6 32 24 36 24 36 18 21 18 21 17 22 17 22 16 22 16 22 25 37 25 37 26 38 26 38 24 39 24 39 23 40 23 40 26 41 26 41 25 42 25 42 20 40 20 40 22 42 22 42 0.0087 -179.9734 179.9952 0.0131 179.9776 -0.013 -0.0099 179.9995 -179.9765 0.0194 0.0103 -179.9938 0.0044 -179.9861 179.9878 -0.0026 179.9852 -0.021 0.0027 179.9965 -0.004 -179.9871 179.9865 0.0034 0.0041 -179.9946 -179.9865 0.0147 -0.0176 179.9674 179.9956 -0.0194 0.0035 -179.9925 179.99 -0.006 0.02 179.9987 -179.9665 0.0122 0.0181 -179.9987 -179.9665 0.0166 0.0056 -179.9831 179.9902 0.0015 -0.0136 179.9963 179.977 -0.0131 0.0082 179.9973 -179.9823 0.0068 -0.008 179.9816 179.998 -0.0124 0.0094 179.9997 -179.9918 -0.0015 0.013 -179.9954 -179.9768 0.0147 -179.995 0.0006 -0.0054 179.9903 -0.0134 179.9975 179.9952 0.0061 -0.0051 179.9968 179.9863 -0.0119 -0.0062 179.9665 -179.985 -0.0122 0.0082 -179.9856 179.9969 0.0032 -0.0079 179.986 -179.9812 0.0127 -179.9806 0.0194 -0.0079 179.9921 179.9847 -0.0039 -0.009 -179.9976 -0.014 -179.9975 179.9903 0.0067 -0.0143 179.9967 179.9839 -0.0051 -0.0008 179.9998 179.9992 -0.0002 0.0003 -179.9897 179.9891 -0.0009 0.0237 -179.9873 -179.9927 -0.0037 0.0046 179.9947 -179.9959 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14295 LenP2D= 45215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.66D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01730 0.01778 0.01809 0.01901 0.01904 0.01934 0.01940 0.01992 0.01999 0.02003 0.02004 0.02005 0.02006 0.02006 0.02009 0.02015 0.02018 0.02020 0.02028 0.02031 0.02033 0.02036 0.02045 0.02046 0.02083 0.02084 0.02087 0.02088 0.02090 0.02091 0.02147 0.02159 0.02167 0.02170 0.02171 0.02174 0.02181 0.02184 0.02189 0.11809 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16077 0.22000 0.22000 0.22434 0.22498 0.22567 0.23056 0.23246 0.23495 0.23785 0.23956 0.24159 0.24531 0.24559 0.24713 0.24999 0.25000 0.25000 0.25472 0.34701 0.34749 0.34780 0.34805 0.34966 0.34978 0.34985 0.35009 0.35025 0.35027 0.35029 0.35075 0.35272 0.35274 0.35280 0.35317 0.36485 0.37074 0.37722 0.39318 0.40098 0.40202 0.40559 0.40953 0.41509 0.41675 0.42171 0.42969 0.43300 0.43546 0.44393 0.44469 0.44538 0.44594 0.44738 0.44842 0.44975 0.45115 0.45364 0.45584 0.45747 0.45771 0.45792 0.45886 0.46712 0.46810 0.48946 RFO step: Lambda=-3.61783242D-06. 1 2 0.00111153 0.00000047 0.00000035 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.79741 2.76851 2.64891 2.75522 2.65835 2.65282 2.74671 2.76519 2.70598 2.68204 2.69935 2.68227 2.74883 2.66100 2.07030 2.07390 2.69450 2.07063 2.59840 2.07207 2.74606 2.71470 2.07212 2.68886 2.71419 2.07411 2.67445 2.07421 2.67363 2.07407 2.76657 2.72494 2.72525 2.63743 2.07260 2.63711 2.07250 2.62898 2.07256 2.62870 2.07247 2.71092 2.07030 2.07039 2.72137 2.07043 2.07044 2.07563 2.14600 2.06156 2.07706 2.14551 2.06062 2.09578 2.08436 2.10304 2.07610 2.07706 2.13003 2.06130 2.08108 2.14081 2.08704 2.09396 2.10219 2.14039 2.09915 2.04364 2.13123 2.07641 2.07555 2.13779 2.09825 2.04715 2.12095 2.06022 2.10202 2.07963 2.12999 2.07357 2.12133 2.05987 2.10198 2.06559 2.07766 2.13993 2.12878 2.07620 2.07820 2.12441 2.07977 2.07900 2.12290 2.07911 2.08118 2.08082 2.13156 2.07081 2.08011 2.13180 2.07127 2.10880 2.07520 2.09918 2.10724 2.07510 2.10084 2.11110 2.07154 2.10055 2.11098 2.07108 2.10113 2.09981 2.09676 2.08662 2.09930 2.09737 2.08652 2.10124 2.09743 2.08452 2.10097 2.09768 2.08453 0.00005 -3.14151 -3.14156 0.00006 3.14156 -0.00005 -0.00001 3.14156 -3.14156 0.00003 0.00002 -3.14158 -0.00001 3.14158 3.14156 -0.00004 -3.14159 0.00002 0.00003 -3.14155 0.00000 3.14159 -3.14157 0.00002 0.00002 -3.14156 3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00003 3.14157 3.14156 -0.00003 0.00002 -3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14157 -0.00002 0.00002 -3.14157 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00001 -3.14157 3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 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0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 2.79777 2.76771 2.64935 2.75403 2.65899 2.65246 2.74715 2.76426 2.70605 2.68194 2.69932 2.68208 2.74930 2.66082 2.07005 2.07389 2.69450 2.07031 2.59785 2.07196 2.74477 2.71472 2.07199 2.68877 2.71413 2.07403 2.67419 2.07416 2.67339 2.07402 2.76549 2.72515 2.72544 2.63708 2.07249 2.63675 2.07240 2.62843 2.07248 2.62817 2.07240 2.71104 2.07013 2.07022 2.72189 2.07025 2.07026 2.07554 2.14657 2.06107 2.07705 2.14588 2.06026 2.09608 2.08452 2.10259 2.07600 2.07693 2.13026 2.06127 2.08109 2.14083 2.08729 2.09435 2.10155 2.14063 2.09973 2.04282 2.13132 2.07732 2.07454 2.13776 2.09861 2.04682 2.12081 2.05900 2.10337 2.07966 2.12988 2.07365 2.12116 2.05868 2.10334 2.06574 2.07788 2.13957 2.12861 2.07690 2.07767 2.12449 2.07955 2.07914 2.12294 2.07897 2.08127 2.08082 2.13147 2.07090 2.08010 2.13167 2.07141 2.10875 2.07469 2.09975 2.10715 2.07466 2.10137 2.11105 2.07069 2.10144 2.11093 2.07023 2.10202 2.09974 2.09774 2.08571 2.09921 2.09832 2.08566 2.10119 2.09868 2.08332 2.10089 2.09895 2.08335 0.00003 -3.14157 -3.14155 0.00003 3.14159 -0.00001 -0.00002 3.14157 3.14159 0.00000 0.00001 -3.14157 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00002 0.00001 -3.14158 0.00001 -3.14159 -3.14157 0.00001 -0.00001 -3.14159 3.14158 -0.00001 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000090 0.005612 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.513479e-06 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 2 3 7 6 9 8 10 5 7 15 8 16 12 14 27 28 11 29 12 30 13 19 31 14 20 32 17 33 18 34 18 21 22 23 35 24 36 25 37 26 38 24 39 40 26 41 42 1.4803 1.465 1.4017 1.458 1.4067 1.4038 1.4535 1.4633 1.4319 1.4193 1.4284 1.4194 1.4546 1.4081 1.0956 1.0975 1.4259 1.0957 1.375 1.0965 1.4532 1.4366 1.0965 1.4229 1.4363 1.0976 1.4153 1.0976 1.4148 1.0976 1.464 1.442 1.4421 1.3957 1.0968 1.3955 1.0967 1.3912 1.0968 1.391 1.0967 1.4346 1.0956 1.0956 1.4401 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 6 1 1 8 5 5 7 4 4 8 2 2 12 1 1 4 3 3 5 2 2 11 3 3 12 9 9 13 6 6 10 11 11 14 6 6 13 4 4 17 5 5 18 15 15 18 16 16 17 11 11 23 13 13 24 17 17 25 18 18 26 19 19 24 20 20 23 21 21 26 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 7 7 6 9 9 8 10 10 7 15 15 8 16 16 12 14 14 4 27 27 5 28 28 11 29 29 12 30 30 13 19 19 10 31 31 14 20 20 13 32 32 17 33 33 18 34 34 18 21 21 17 22 22 23 35 35 24 36 36 25 37 37 26 38 38 24 39 39 23 40 40 26 41 41 25 42 42 118.9246 122.9566 118.1188 119.0066 122.9286 118.0647 120.0794 119.4251 120.4955 118.9518 119.0065 122.0417 118.1038 119.237 122.6592 119.5785 119.9749 120.4466 122.6356 120.2726 117.0918 122.1106 118.9693 118.9201 122.4865 120.2207 117.2928 121.5216 118.0417 120.4367 119.1538 122.0396 118.8065 121.5435 118.0217 120.4348 118.3497 119.0411 122.6092 121.9704 118.9575 119.0721 121.7199 119.162 119.1181 121.6332 119.124 119.2428 119.222 122.1293 118.6487 119.1814 122.1434 118.6752 120.8254 118.9004 120.2742 120.7358 118.8948 120.3695 120.9568 118.6904 120.3527 120.9502 118.6639 120.3859 120.3102 120.1353 119.5545 120.2809 120.1705 119.5486 120.3923 120.1736 119.4341 120.3767 120.1883 119.435 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 6 6 1 1 10 10 1 1 8 8 7 7 15 15 5 5 15 15 5 5 7 7 4 4 16 16 4 4 8 8 2 2 14 14 2 2 12 12 2 2 29 29 3 3 30 30 9 9 19 19 9 9 13 13 11 11 20 20 11 11 14 14 4 4 33 33 5 5 34 34 15 15 21 21 15 15 18 18 16 16 17 17 11 11 35 35 13 13 36 36 17 17 37 37 18 18 38 38 19 19 39 39 21 21 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 3 3 3 3 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 5 5 5 5 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 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 24 24 24 24 26 26 26 6 9 6 9 8 10 8 10 4 27 4 27 12 14 12 14 11 29 11 29 5 28 5 28 12 30 12 30 8 16 8 16 1 27 1 27 17 33 17 33 3 28 3 28 18 34 18 34 10 31 10 31 13 32 13 32 13 19 13 19 6 31 6 31 14 20 14 20 23 35 23 35 6 32 6 32 24 36 24 36 18 21 18 21 17 22 17 22 16 22 16 22 25 37 25 37 26 38 26 38 24 39 24 39 23 40 23 40 26 41 26 41 25 42 25 42 20 40 20 40 22 42 22 0.0028 -179.9955 -179.9984 0.0033 179.9982 -0.003 -0.0006 179.9981 180.0021 0.0018 0.0009 -179.9994 -0.0005 179.9996 179.9979 -0.002 -179.9997 0.0009 0.002 -179.9974 -0.0003 -180.0002 -179.999 0.0011 0.001 -179.9984 179.9997 0.0003 -0.0006 -180.0001 179.9991 -0.0004 -0.0003 180.0 180.0 0.0003 0.0007 179.9997 180.0003 -0.0006 0.0009 -179.9992 180.0003 0.0003 -0.0002 180.0003 -179.9997 0.0008 -0.0016 -180.0013 179.9983 -0.0014 0.0009 180.0002 -179.999 0.0003 -0.0007 179.9995 179.9987 -0.0011 0.0014 -179.9989 -179.9993 0.0005 -0.0005 180.0002 179.9993 0.0 -179.9999 0.0002 0.0003 -179.9996 0.0004 -179.9989 -180.0003 0.0004 0.0002 -180.0 -179.999 0.0007 -0.0004 -180.0004 -179.9994 0.0005 0.0005 180.0003 -180.0 -0.0001 -0.0002 -180.0 179.9999 0.0 179.9998 0.0003 -0.0003 180.0003 -179.9996 0.0003 0.0003 -179.9999 -0.0008 179.9999 -180.0009 -0.0002 -0.0007 -180.0001 -180.0004 0.0001 0.0003 180.0004 -180.0003 -0.0002 -0.0003 -180.0 179.9999 0.0002 0.001 180.0004 180.0003 -0.0003 0.0 179.9997 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2781999999998 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2.465407 11.672250 13.247775 2.456915 1.391050 13.066933 13.804427 1.440087 0.000000 2.171048 2.775158 3.464575 2.163238 3.471870 4.218399 1.095555 3.924547 2.696031 4.685062 4.061095 4.969955 5.158944 5.182464 2.693498 4.646778 4.104980 4.922532 4.716892 6.483659 5.080176 6.337400 6.109360 6.878437 6.418168 6.960874 0.000000 3.477123 4.695854 2.160435 3.476051 2.181981 4.915579 3.926751 1.097458 5.974482 2.688897 7.178904 4.060143 7.324001 6.296550 4.659914 2.735182 4.950166 4.144994 8.466241 8.703788 6.367165 5.128168 9.641872 9.748173 6.998932 6.463939 5.022001 0.000000 2.778728 2.175136 4.228831 4.066971 5.172660 3.461176 2.697802 5.191344 1.095732 4.975885 2.160220 4.685850 3.461190 3.918819 4.708918 6.482823 6.122500 6.906816 2.701448 4.647882 7.041640 8.334230 4.091384 4.894915 8.401497 8.979871 2.019209 6.232520 0.000000 3.501989 3.991654 2.193955 4.934710 4.118909 3.466768 4.649865 2.692253 5.396770 1.096494 6.235511 2.149537 5.915957 4.632716 6.328754 5.067743 6.987076 6.436269 7.656073 7.140720 8.428915 7.527680 8.595305 8.368599 9.235581 8.833109 5.625240 2.433042 6.057657 0.000000 3.990399 3.497529 3.465537 6.237656 5.917994 2.194755 5.390626 4.628516 4.648602 2.149536 4.927179 1.096517 4.115501 2.694573 7.640285 7.127135 8.612564 8.383247 6.337338 5.078179 10.013536 9.627531 6.963474 6.421682 11.019713 10.844391 6.051171 4.759349 5.623996 2.485929 0.000000 4.694612 3.472951 4.918740 7.180450 7.329021 2.164281 5.967277 6.295707 3.920975 4.064027 3.465824 2.692711 2.178757 1.097574 8.449366 8.692069 9.656223 9.766586 4.661502 2.741707 10.943519 11.132283 4.922253 4.130071 12.121665 12.208343 6.223933 6.734563 5.016391 4.762744 2.435603 0.000000 4.124327 5.137932 4.925055 2.176539 3.479204 6.523142 2.725806 4.653322 5.146933 6.357212 6.473434 7.007311 7.618874 7.599851 1.097626 3.942389 2.172459 3.478473 6.938555 8.927460 2.728894 4.669225 8.327391 9.234331 4.113817 4.917761 2.461656 5.616382 4.342527 7.067150 8.102644 8.610846 0.000000 4.961428 6.413546 4.134591 3.481068 2.176175 7.028566 4.666689 2.735308 7.440722 5.096069 8.806157 6.427117 9.261053 8.436664 3.942314 1.097551 3.478550 2.173364 9.911240 10.689415 4.669527 2.731002 11.215898 11.571073 4.918739 4.115700 5.607629 2.512149 7.348733 4.945008 7.223789 9.025794 5.039939 0.000000 5.150495 4.137883 6.542300 6.487375 7.641161 4.932667 5.157445 7.616982 2.734362 7.021941 2.188497 6.367032 3.478576 4.654388 6.940350 8.935578 8.345673 9.271139 1.096772 3.939364 9.069546 10.675438 2.166611 3.452512 10.458861 11.199367 4.351967 8.627536 2.470231 8.117076 7.073503 5.615781 6.347873 9.817327 0.000000 6.420460 4.967281 7.041207 8.814612 9.275058 4.147064 7.441249 8.444970 4.666672 6.439341 3.480431 5.107753 2.188150 2.743404 9.901744 10.686425 11.234522 11.598756 3.939310 1.096719 12.381707 13.018424 3.452709 2.167426 13.665929 13.962041 7.347059 9.034525 5.606625 7.234991 4.954444 2.519061 9.806971 11.168582 5.036082 0.000000 6.472523 7.601362 7.006723 4.146595 4.955186 8.949062 5.114111 6.355889 7.642504 8.459214 8.950319 9.288470 10.117386 10.076211 2.731430 4.668650 2.191033 3.489911 9.318608 11.416610 1.096751 3.944098 10.689221 11.671168 2.163406 3.455453 4.961053 7.096469 6.801826 8.995688 10.369714 11.067844 2.499397 5.626697 8.624423 12.305320 0.000000 7.036984 8.517187 6.476895 4.958249 4.146286 9.325524 6.365375 5.122194 9.344019 7.558798 10.760440 8.860510 11.407056 10.723165 4.669394 2.731127 3.490055 2.190850 11.703174 12.843249 3.944049 1.096702 13.067339 13.597120 3.455379 2.163585 7.072159 5.013605 9.024294 7.446491 9.700090 11.395390 5.626307 2.501485 11.423701 13.417537 5.040799 0.000000 7.201079 5.920774 8.454855 8.862492 9.907706 6.208838 7.476996 9.680292 4.664798 8.602483 3.456778 7.639779 3.948394 5.370800 9.412412 11.256438 10.823217 11.694406 2.164120 3.439821 11.568137 13.113864 1.095555 2.192856 12.957326 13.681714 6.776552 10.608596 4.795667 9.654524 8.058572 6.000560 8.845635 12.071516 2.498611 4.349463 11.111578 13.819932 0.000000 7.694866 6.232164 8.653839 9.815790 10.582555 5.916050 8.384063 10.018652 5.376997 8.372888 3.951310 7.152995 3.455905 4.668398 10.654774 11.995537 12.058879 12.690468 3.440241 2.164382 13.012743 14.132609 2.192833 1.095605 14.372261 14.897586 7.964676 10.777669 5.971560 9.298844 7.226806 4.840888 10.304010 12.645710 4.348818 2.500594 12.726590 14.688807 2.515251 0.000000 8.396259 9.683529 8.600078 5.918697 6.220200 10.927203 7.151015 7.632617 9.919599 10.001867 11.278810 11.027970 12.359149 12.160164 4.657733 5.371121 3.459853 3.956458 11.746449 13.707345 2.160566 3.440017 13.128474 14.055205 1.095626 2.196582 7.225675 8.093960 9.161827 10.319503 12.062573 13.086449 4.821113 5.995555 11.092920 14.540943 2.496094 4.349689 13.586403 15.124885 0.000000 8.620440 10.057336 8.390561 6.222998 5.917743 11.083710 7.636435 7.154888 10.622553 9.635576 12.043103 10.851158 12.908148 12.433803 5.372103 4.657659 3.956998 3.459942 12.767870 14.324276 3.440298 2.160593 14.162526 14.894982 2.196595 1.095629 8.056092 7.274874 10.075177 9.684113 11.781592 13.226520 5.994450 4.823547 12.291603 15.024556 4.349596 2.496714 14.775549 15.988621 2.516933 0.000000 0.5823516 0.0871033 0.0757702 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14207 LenP2D= 44830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.725814378196 -998.838489267464 -0.112674889268 -999.024279014733 -0.185789747269 -999.014792740632 0.009486274101 -999.033740057491 -0.018947316858 -999.034773416519 -0.001033359028 -999.034943153768 -0.000169737249 -999.034984897877 -0.000041744110 -999.034988482467 -0.000003584590 -999.034997300399 -0.000008817931 -999.034997073288 0.000000227110 -999.034997606661 -0.000000533372 -999.034997801892 -0.000000195231 -999.034997848409 -0.000000046517 -999.034997850858 -0.000000002448 -999.034997851304 -0.000000000446 -999.034997851411 -0.000000000107 -999.034997851396 0.000000000015 -999.034997851 18 9.955391936296e+02 -6.192742127625e+03 2.261484129935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856445. IVT= 279682 IEndB= 279682 NGot= 2818572288 MDV= 1903292576 LenX= 1903292576 LenY= 1903206871 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68140326e-03 3.84157343e-02 8.30273925e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021620681 0.037212620 -0.000014679 0.011760883 0.036393203 0.000015189 -0.036075340 -0.008433435 0.000002148 0.008239722 0.031957117 -0.000026574 -0.018985651 -0.029966774 0.000027344 0.032452159 0.005659186 0.000003643 0.027117119 -0.001924157 -0.000013168 0.010613500 -0.009491912 0.000010752 -0.020530312 -0.007301193 -0.000024522 0.041361323 -0.028020891 0.000002358 -0.020442932 0.011602364 -0.000019387 -0.032759332 -0.039078639 0.000005426 0.009681841 -0.021275314 -0.000009571 -0.004468399 -0.008521904 0.000014881 0.002510622 0.007899405 0.000002872 -0.004339706 -0.006307447 -0.000003484 0.022637880 0.019417004 -0.000006677 0.005161521 -0.029473944 0.000002455 0.011245982 0.021141676 -0.000007215 0.023978783 0.005215494 0.000018358 -0.022436002 0.018883209 -0.000006933 -0.029775728 -0.000121903 0.000030322 -0.018784204 0.022299174 0.000009891 0.015527838 -0.024666450 0.000001132 0.015167039 0.029790186 -0.000031480 -0.007258648 -0.032747594 0.000025792 0.002223901 0.004513855 -0.000001187 -0.000233747 -0.004186030 -0.000001716 -0.003489340 0.003835997 0.000000437 -0.004540747 -0.003432740 0.000001726 0.005331037 -0.002110660 0.000001575 0.001517125 -0.004071488 0.000000291 0.001464653 0.004359859 -0.000004791 -0.001565188 -0.004398840 -0.000002164 -0.005218086 0.003136511 -0.000003355 0.001260814 -0.005972824 0.000005483 0.004149568 0.004363843 -0.000004262 0.000456017 -0.005989938 -0.000001439 0.002098443 0.006042218 -0.000005942 0.006514351 0.000183555 0.000002264 -0.003725640 0.005269618 0.000002766 -0.006222439 -0.001682013 0.000001440 0.041361323 0.014117260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.060976938466 -999.061005800089 -0.000028861623 -999.061001743557 0.000004056531 -999.061006990690 -0.000005247132 -999.061007228005 -0.000000237315 -999.061007245858 -0.000000017853 -999.061007253940 -0.000000008082 -999.061007255024 -0.000000001084 -999.061007255102 -0.000000000078 -999.061007255066 0.000000000035 -999.061007255 10 9.937929676054e+02 -6.135384399013e+03 2.233838158638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856445. IVT= 279682 IEndB= 279682 NGot= 2818572288 MDV= 1903292576 LenX= 1903292576 LenY= 1903206871 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.923377 -9.923014 -9.920857 -9.920603 -9.920303 -9.920252 -9.920117 -9.920091 -9.919870 -9.919159 -9.910112 -9.909928 -9.909852 -9.909695 -9.909226 -9.909062 -9.908944 -9.908889 -9.908874 -9.908839 -9.908781 -9.908776 -9.908726 -9.908619 -9.908343 -9.908220 -0.810751 -0.800297 -0.783577 -0.761865 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312.2781999999998 AuxInfo=1/0/N:26,25,24,23,20,22,21,19,12,10,14,16,15,8,9,7,13,18,17,11,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s4;s3s5;s2;s3;s9;s6s10;s11;s6s13;s4;s5;s15;s16s17;s11;s13;s17;s18;s19;s20s23;s21;s22s25;s7;s8;s9;s10;s12;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000123042 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C26H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:26,25,24,23,20,22,21,19,12,10,14,16,15,8,9,7,13,18,17,11,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s4;s3s5;s2;s3;s9;s6s10;s11;s6s13;s4;s5;s15;s16s17;s11;s13;s17;s18;s19;s20s23;s21;s22s25;s7;s8;s9;s10;s12;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21219.inp" -scrdir="/scratch/" chk=000123042-Freq.chk nprocshared=8 mem=21GB #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 000123042 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000671 0.000176 0.005064 0.001441 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.247862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.6922472418 292 688 292 86 86 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 42 42 42 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 0 312.2781999999998 AuxInfo=1/0/N:26,25,24,23,20,22,21,19,12,10,14,16,15,8,9,7,13,18,17,11,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s4;s3s5;s2;s3;s9;s6s10;s11;s6s13;s4;s5;s15;s16s17;s11;s13;s17;s18;s19;s20s23;s21;s22s25;s7;s8;s9;s10;s12;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480326 0.000000 1.465033 2.536834 0.000000 2.486022 3.856001 2.865752 0.000000 2.897954 4.377491 2.478492 1.463277 0.000000 2.531857 1.457998 2.895908 5.016943 5.213390 0.000000 1.401742 2.532568 2.459051 1.431944 2.494039 3.835440 0.000000 2.485673 3.824019 1.403811 2.480095 1.428436 4.299571 2.829347 0.000000 2.536585 1.406737 3.845802 4.439512 5.301723 2.456531 3.007576 5.019077 0.000000 2.520175 2.895237 1.453497 4.319223 3.804906 2.469671 3.784929 2.480779 4.300290 0.000000 3.852714 2.483279 5.019136 5.865323 6.691201 2.859743 4.433405 6.292410 1.425871 5.166415 0.000000 2.893997 2.517025 2.468422 5.167906 4.946209 1.454617 4.294112 3.740938 3.786199 1.375012 4.314355 0.000000 4.370200 2.890518 5.212273 6.685713 7.264577 2.475727 5.288955 6.592265 2.482648 4.944609 1.453152 3.802508 0.000000 3.822707 2.481961 4.303871 6.293448 6.597759 1.408141 5.011649 5.707377 2.823442 3.745630 2.469802 2.484888 1.422885 0.000000 3.785469 5.026673 4.284840 1.419273 2.483874 6.300787 2.494241 3.772731 5.332807 5.738337 6.732338 6.562155 7.729009 7.505595 0.000000 4.316937 5.796754 3.785609 2.486916 1.419399 6.602119 3.785334 2.498677 6.689868 4.979266 8.091065 6.219647 8.683928 7.995929 2.844764 0.000000 4.961745 6.304475 5.157787 2.475773 2.873929 7.492625 3.793341 4.301517 6.717115 6.579577 8.126525 7.570736 9.076839 8.761146 1.415260 2.482919 0.000000 5.180446 6.636112 4.952910 2.877050 2.474458 7.625133 4.308561 3.793806 7.315619 6.253499 8.741161 7.420603 9.510904 8.981748 2.483809 1.414825 1.464006 0.000000 5.040445 3.800694 6.321036 6.746811 7.751406 4.296079 5.342630 7.522788 2.504021 6.578573 1.436557 5.750685 2.487392 3.776688 7.396517 9.110641 8.811727 9.602631 0.000000 5.806309 4.326360 6.617899 8.101625 8.700833 3.799945 6.693093 8.007369 3.787973 6.234311 2.490167 4.992679 1.436288 2.508031 9.103693 10.120169 10.468692 10.938570 2.842592 0.000000 6.262613 7.527199 6.573238 3.804267 4.315364 8.789054 4.994829 5.743286 7.769331 8.005407 9.139791 8.958278 10.201210 10.006064 2.500589 3.787946 1.441975 2.499370 9.664764 11.555576 0.000000 6.598035 8.062549 6.259268 4.318636 3.803634 9.007908 5.750392 4.999178 8.757643 7.479788 10.183239 8.710468 10.943267 10.379418 3.789077 2.500526 2.499857 1.442143 11.033222 12.373062 2.847348 0.000000 6.289409 4.946261 7.481956 8.117096 9.072198 5.138189 6.702002 8.748160 3.775179 7.554727 2.462999 6.559756 2.852919 4.275248 8.791626 10.449077 10.206765 10.981456 1.395669 2.454438 11.055082 12.415211 0.000000 6.614460 5.159777 7.610551 8.720202 9.496863 4.937175 7.288462 8.962747 4.281416 7.406089 2.855795 6.238807 2.461521 3.775648 9.566132 10.907965 10.968284 11.595009 2.454947 1.395497 11.935936 13.037152 1.434558 0.000000 7.427213 8.758919 7.554275 4.941229 5.148066 9.957971 6.234941 6.552805 9.091376 8.941933 10.478104 9.997326 11.495592 11.222675 3.766851 4.275547 2.465468 2.860967 11.041504 12.868908 1.391196 2.456598 12.433751 13.291048 0.000000 7.572729 8.996713 7.418243 5.150703 4.939847 10.056454 6.556031 6.236771 9.534950 8.708769 10.953964 9.886010 11.835774 11.392938 4.276530 3.766487 2.861508 2.465408 11.672250 13.247776 2.456915 1.391050 13.066934 13.804427 1.440087 0.000000 2.171047 2.775157 3.464575 2.163239 3.471870 4.218399 1.095555 3.924547 2.696030 4.685063 4.061095 4.969954 5.158943 5.182464 2.693498 4.646778 4.104980 4.922532 4.716892 6.483658 5.080176 6.337400 6.109360 6.878437 6.418169 6.960874 0.000000 3.477122 4.695854 2.160434 3.476050 2.181980 4.915580 3.926750 1.097458 5.974482 2.688898 7.178903 4.060143 7.324001 6.296550 4.659913 2.735181 4.950166 4.144994 8.466241 8.703788 6.367165 5.128167 9.641872 9.748173 6.998932 6.463939 5.022000 0.000000 2.778727 2.175136 4.228831 4.066970 5.172660 3.461176 2.697802 5.191343 1.095732 4.975885 2.160220 4.685850 3.461189 3.918818 4.708918 6.482822 6.122500 6.906815 2.701448 4.647882 7.041640 8.334230 4.091385 4.894916 8.401496 8.979871 2.019209 6.232520 0.000000 3.501989 3.991654 2.193955 4.934710 4.118909 3.466769 4.649865 2.692253 5.396770 1.096494 6.235510 2.149537 5.915957 4.632715 6.328754 5.067743 6.987076 6.436269 7.656073 7.140720 8.428916 7.527680 8.595305 8.368599 9.235582 8.833109 5.625240 2.433043 6.057656 0.000000 3.990400 3.497529 3.465536 6.237656 5.917993 2.194755 5.390626 4.628515 4.648603 2.149535 4.927179 1.096516 4.115501 2.694573 7.640285 7.127135 8.612563 8.383246 6.337338 5.078179 10.013536 9.627531 6.963474 6.421682 11.019713 10.844391 6.051171 4.759349 5.623996 2.485928 0.000000 4.694612 3.472952 4.918741 7.180450 7.329020 2.164281 5.967277 6.295707 3.920976 4.064027 3.465824 2.692711 2.178757 1.097574 8.449366 8.692069 9.656223 9.766586 4.661502 2.741707 10.943519 11.132283 4.922253 4.130071 12.121665 12.208344 6.223933 6.734563 5.016391 4.762744 2.435603 0.000000 4.124327 5.137932 4.925055 2.176539 3.479205 6.523143 2.725806 4.653322 5.146933 6.357213 6.473434 7.007311 7.618874 7.599851 1.097626 3.942389 2.172458 3.478473 6.938555 8.927460 2.728894 4.669225 8.327392 9.234332 4.113817 4.917761 2.461657 5.616381 4.342527 7.067151 8.102644 8.610846 0.000000 4.961429 6.413546 4.134591 3.481068 2.176176 7.028567 4.666689 2.735309 7.440722 5.096070 8.806157 6.427117 9.261053 8.436664 3.942315 1.097551 3.478550 2.173364 9.911241 10.689416 4.669528 2.731002 11.215899 11.571073 4.918740 4.115700 5.607630 2.512149 7.348733 4.945009 7.223789 9.025794 5.039940 0.000000 5.150495 4.137883 6.542300 6.487375 7.641160 4.932667 5.157446 7.616982 2.734361 7.021941 2.188497 6.367032 3.478576 4.654388 6.940349 8.935578 8.345673 9.271139 1.096772 3.939364 9.069546 10.675438 2.166611 3.452513 10.458861 11.199367 4.351967 8.627535 2.470231 8.117076 7.073503 5.615781 6.347873 9.817328 0.000000 6.420460 4.967281 7.041207 8.814612 9.275058 4.147064 7.441249 8.444970 4.666673 6.439341 3.480431 5.107753 2.188151 2.743405 9.901744 10.686425 11.234522 11.598756 3.939310 1.096719 12.381707 13.018424 3.452709 2.167426 13.665929 13.962041 7.347059 9.034526 5.606625 7.234991 4.954445 2.519061 9.806972 11.168583 5.036083 0.000000 6.472523 7.601362 7.006723 4.146595 4.955186 8.949062 5.114111 6.355889 7.642503 8.459214 8.950319 9.288470 10.117386 10.076211 2.731430 4.668650 2.191033 3.489911 9.318609 11.416610 1.096750 3.944098 10.689221 11.671168 2.163405 3.455454 4.961053 7.096468 6.801826 8.995688 10.369714 11.067844 2.499396 5.626697 8.624423 12.305320 0.000000 7.036984 8.517186 6.476895 4.958249 4.146286 9.325525 6.365375 5.122195 9.344019 7.558798 10.760440 8.860510 11.407056 10.723165 4.669395 2.731128 3.490056 2.190850 11.703175 12.843249 3.944050 1.096702 13.067339 13.597121 3.455380 2.163586 7.072160 5.013605 9.024294 7.446491 9.700090 11.395390 5.626307 2.501485 11.423701 13.417537 5.040800 0.000000 7.201079 5.920774 8.454855 8.862493 9.907706 6.208838 7.476996 9.680292 4.664798 8.602484 3.456778 7.639780 3.948395 5.370800 9.412412 11.256439 10.823217 11.694406 2.164120 3.439821 11.568137 13.113865 1.095555 2.192857 12.957326 13.681714 6.776552 10.608596 4.795668 9.654524 8.058573 6.000561 8.845636 12.071517 2.498611 4.349464 11.111578 13.819932 0.000000 7.694866 6.232164 8.653839 9.815790 10.582554 5.916050 8.384063 10.018651 5.376997 8.372887 3.951310 7.152995 3.455904 4.668398 10.654773 11.995536 12.058879 12.690467 3.440240 2.164381 13.012742 14.132608 2.192833 1.095604 14.372260 14.897586 7.964675 10.777669 5.971560 9.298843 7.226806 4.840888 10.304009 12.645710 4.348817 2.500593 12.726590 14.688807 2.515251 0.000000 8.396258 9.683528 8.600077 5.918697 6.220200 10.927203 7.151015 7.632617 9.919598 10.001867 11.278810 11.027970 12.359148 12.160164 4.657733 5.371121 3.459853 3.956458 11.746449 13.707345 2.160566 3.440017 13.128475 14.055205 1.095625 2.196582 7.225675 8.093959 9.161827 10.319503 12.062573 13.086449 4.821112 5.995554 11.092920 14.540943 2.496094 4.349688 13.586403 15.124885 0.000000 8.620439 10.057336 8.390561 6.222998 5.917744 11.083711 7.636434 7.154888 10.622552 9.635577 12.043103 10.851158 12.908147 12.433802 5.372103 4.657659 3.956998 3.459942 12.767870 14.324276 3.440298 2.160593 14.162526 14.894982 2.196595 1.095628 8.056093 7.274874 10.075176 9.684113 11.781592 13.226520 5.994450 4.823547 12.291603 15.024556 4.349595 2.496714 14.775549 15.988620 2.516932 0.000000 C26H16 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 0 312.2781999999998 AuxInfo=1/0/N:26,25,24,23,20,22,21,19,12,10,14,16,15,8,9,7,13,18,17,11,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s4;s3s5;s2;s3;s9;s6s10;s11;s6s13;s4;s5;s15;s16s17;s11;s13;s17;s18;s19;s20s23;s21;s22s25;s7;s8;s9;s10;s12;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5823516 0.0871033 0.0757702 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= 17766 NPrTT= 92400 LenC2= 14207 LenP2D= 44830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.80D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.783685061981 -998.885040630476 -0.101355568495 -999.047987608740 -0.162946978264 -999.037154947225 0.010832661515 -999.060318811655 -0.023163864430 -999.060769439973 -0.000450628318 -999.060841639221 -0.000072199249 -999.060861405141 -0.000019765919 -999.061006147848 -0.000144742708 -999.061004395543 0.000001752305 -999.061006863426 -0.000002467883 -999.061006844133 0.000000019293 -999.061006973846 -0.000000129713 -999.061006983307 -0.000000009461 -999.061006983412 -0.000000000106 -999.061006983496 -0.000000000084 -999.061006983560 -0.000000000064 -999.061006984 17 9.937929677027e+02 -6.135384353172e+03 2.233838131244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855757. IVT= 278994 IEndB= 278994 NGot= 2818572288 MDV= 1903293264 LenX= 1903293264 LenY= 1903207559 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589417. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.35D+03 3.30D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.90D+02 2.61D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.07D+00 1.36D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.24D-03 2.53D-03. 105 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.67D-07 3.98D-05. 17 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.86D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 9.86D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 730.981 -2.097 316.316 0.014 -0.029 102.572 1503.358 -13.251 772.628 0.034 -0.086 157.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3577.700S 2017-08-27T10:40:21.000+02:00 -9.92338 -9.92301 -9.92086 -9.92060 -9.92030 -9.92025 -9.92012 -9.92009 -9.91987 -9.91916 -9.91011 -9.90993 -9.90985 -9.90969 -9.90923 -9.90906 -9.90894 -9.90889 -9.90887 -9.90884 -9.90878 -9.90878 -9.90873 -9.90862 -9.90834 -9.90822 -0.81075 -0.80030 -0.78358 -0.76187 -0.73582 -0.72468 -0.71227 -0.70244 -0.69164 -0.67550 -0.66775 -0.64443 -0.63339 -0.59657 -0.58278 -0.56010 -0.55364 -0.54700 -0.54107 -0.53180 -0.51193 -0.48572 -0.47222 -0.46874 -0.44955 -0.44176 -0.44081 -0.41664 -0.41018 -0.40580 -0.40390 -0.39536 -0.38995 -0.38093 -0.37606 -0.37357 -0.36867 -0.36859 -0.36290 -0.35643 -0.35532 -0.34546 -0.33887 -0.33549 -0.32084 -0.31306 -0.30985 -0.30162 -0.29582 -0.29070 -0.28402 -0.28326 -0.27666 -0.26615 -0.24952 -0.24101 -0.22439 -0.21450 -0.18488 -0.17088 -0.10169 -0.08686 -0.05338 -0.04358 -0.02701 -0.01641 -0.00682 0.01067 0.02702 0.07178 0.08553 0.09666 0.09801 0.10364 0.10620 0.10847 0.11170 0.11571 0.11912 0.12714 0.12778 0.13022 0.13200 0.13588 0.13760 0.14939 0.15110 0.15183 0.18144 0.18854 0.20042 0.20521 0.21112 0.21353 0.21768 0.22050 0.22614 0.22699 0.23156 0.23404 0.23544 0.24714 0.24995 0.25652 0.26065 0.26171 0.26993 0.27275 0.27625 0.28345 0.29294 0.29464 0.29517 0.30262 0.30585 0.30856 0.31314 0.31755 0.32962 0.33138 0.33215 0.33767 0.34000 0.34326 0.34903 0.35415 0.35424 0.35885 0.35892 0.36255 0.37076 0.37248 0.37295 0.37407 0.37689 0.37833 0.37887 0.38659 0.39140 0.39179 0.39416 0.40088 0.40525 0.40751 0.41104 0.41548 0.42230 0.42508 0.42801 0.43496 0.43692 0.44094 0.45416 0.45948 0.46325 0.47625 0.48777 0.48881 0.49367 0.50173 0.51212 0.51248 0.52106 0.52119 0.52966 0.53613 0.54059 0.54497 0.55153 0.56007 0.56399 0.57169 0.58400 0.58500 0.59608 0.61040 0.62213 0.62273 0.63134 0.64625 0.65855 0.66872 0.68446 0.68983 0.69667 0.71339 0.73765 0.75180 0.76511 0.77165 0.80380 0.81660 0.81918 0.83639 0.85645 0.87502 0.88635 0.89957 0.91511 0.93403 0.93905 0.94429 0.95722 0.97027 0.97665 0.98333 0.99440 0.99994 1.01630 1.02013 1.02059 1.03771 1.04866 1.07351 1.08386 1.09626 1.10102 1.14324 1.15326 1.15406 1.16692 1.18067 1.18491 1.20078 1.22671 1.23692 1.24151 1.25558 1.26957 1.29653 1.30008 1.34396 1.37204 1.38890 1.39415 1.41619 1.43973 1.45784 1.46439 1.50976 22.23672 22.39016 22.43792 22.47022 22.51329 22.53518 22.56540 22.56850 22.58683 22.61800 22.63022 22.64565 22.67490 22.67699 22.69859 22.72357 22.74268 22.75398 22.75875 22.76750 22.77200 22.78678 22.79158 22.80058 22.80832 22.83312 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 C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.237397 0.225855 0.483004 0.443187 0.436271 0.470731 -0.631222 -0.731193 -0.612729 -0.498860 0.420352 -0.495226 0.400198 -0.714493 -0.684206 -0.673943 0.403581 0.402170 -0.440229 -0.427663 -0.428826 -0.423523 -0.246246 -0.242846 -0.243980 -0.243027 0.232271 0.249454 0.229636 0.240018 0.239243 0.245866 0.248294 0.248959 0.242392 0.242477 0.241613 0.241266 0.228687 0.228732 0.228257 0.228301 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 C C C C C C C C C C C C C C C C C C C C C C C C C C 0.237397 0.225855 0.483004 0.443187 0.436271 0.470731 -0.398951 -0.481739 -0.383094 -0.258842 0.420352 -0.255983 0.400198 -0.468627 -0.435912 -0.424984 0.403581 0.402170 -0.197837 -0.185186 -0.187213 -0.182257 -0.017559 -0.014114 -0.015722 -0.014726 0.00000 3.20843446e-03 -3.77401981e-02 -1.52227422e-05 7.30981296e+02 -2.09689081e+00 3.16315915e+02 1.35174037e-02 -2.89613296e-02 1.02571711e+02 -6.3739 -3.3467 -0.0010 -0.0003 0.0008 9.3259 37.8793 46.0770 78.9930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7349 46.0699 78.9896 82.9411 107.4979 161.1280 169.0161 188.5937 237.7194 238.7825 261.1829 312.9289 314.9008 334.2598 378.7222 395.0250 398.9479 408.8284 463.6708 467.9859 472.1573 477.3884 504.5407 513.9864 536.9382 548.2402 563.4799 578.1059 600.2548 622.9425 625.3832 648.1262 669.8624 717.8485 747.5814 752.6949 753.6544 753.6899 755.6683 780.7963 786.2899 793.5576 803.5355 815.0469 833.4681 842.7607 851.9115 860.5854 871.3880 896.4660 899.9912 907.3136 907.5448 927.7733 938.2278 950.4005 965.6921 967.7697 969.0083 986.4846 989.6842 990.3128 1012.6236 1019.5773 1103.5227 1123.4921 1142.7893 1170.5219 1171.9519 1186.8763 1193.5141 1195.8309 1208.9001 1215.2936 1246.7193 1257.4609 1274.4286 1278.8601 1286.1301 1301.6006 1310.8556 1327.0116 1346.8339 1383.1667 1398.8766 1412.8922 1426.7297 1429.3635 1433.8906 1436.5542 1445.7585 1451.7587 1468.3653 1480.9543 1508.2284 1535.2163 1558.0747 1566.7896 1577.5405 1600.0635 1616.1527 1627.5482 1636.6982 1641.7889 3113.9701 3115.2956 3116.3584 3117.9725 3118.6047 3119.0076 3119.0679 3123.9556 3124.2172 3127.2812 3138.0108 3141.8465 3142.0583 3142.5286 3160.9804 3161.2459 4.9680 4.2032 5.2750 5.8043 4.5024 4.8446 4.3480 5.5829 4.1872 6.3245 4.7653 5.2421 4.0572 3.8465 6.3072 5.3228 3.3624 3.2892 2.4854 4.7426 2.4842 2.6669 7.3210 6.3944 3.5436 3.7219 3.2983 6.7941 6.5795 6.7132 6.8134 6.7105 3.4702 6.2304 5.9991 1.3215 5.5502 2.9211 1.2728 2.6453 5.1042 2.0995 1.9594 1.4160 3.7532 4.5880 1.3551 1.4351 1.5248 5.1044 1.5942 5.4779 1.7284 1.5438 2.1163 2.2048 1.4188 3.4211 1.4106 1.4188 1.3504 1.3964 2.3369 2.2609 2.4453 1.8912 1.5603 1.0971 1.0813 1.3345 1.3684 1.2933 1.6101 1.8052 2.1377 2.0012 2.2388 2.2355 1.6527 1.4824 3.0013 2.4973 2.1403 4.1269 2.3695 3.6652 3.6638 3.3721 5.0593 5.1651 3.3048 3.8472 2.7102 3.1232 4.6217 5.0577 6.9011 6.5269 5.5904 5.9078 6.3070 6.5078 6.8024 7.0777 1.0908 1.0899 1.0901 1.0893 1.0887 1.0867 1.0868 1.0891 1.0886 1.0907 1.0888 1.0948 1.0952 1.0982 1.1003 1.1003 0.0042 0.0053 0.0194 0.0235 0.0307 0.0741 0.0732 0.1170 0.1394 0.2125 0.1915 0.3024 0.2370 0.2532 0.5330 0.4894 0.3153 0.3239 0.3148 0.6120 0.3263 0.3581 1.0980 0.9953 0.6019 0.6591 0.6170 1.3378 1.3967 1.5349 1.5700 1.6608 0.9174 1.8916 1.9754 0.4411 1.8574 0.9776 0.4282 0.9502 1.8593 0.7790 0.7454 0.5542 1.5361 1.9199 0.5794 0.6262 0.6822 2.4169 0.7608 2.6569 0.8388 0.7829 1.0976 1.1733 0.7796 1.8878 0.7804 0.8135 0.7793 0.8069 1.4118 1.3848 1.7544 1.4065 1.2006 0.8856 0.8750 1.1076 1.1485 1.0896 1.3864 1.5709 1.9576 1.8644 2.1424 2.1541 1.6107 1.4796 3.0386 2.5910 2.2874 4.6519 2.7319 4.3109 4.3941 4.0592 6.1287 6.2802 4.0700 4.7773 3.4428 4.0358 6.1942 7.0233 9.8706 9.4401 8.1970 8.9116 9.7060 10.1567 10.7362 11.2403 6.2322 6.2319 6.2375 6.2394 6.2385 6.2288 6.2293 6.2625 6.2603 6.2849 6.3169 6.3674 6.3702 6.3901 6.4776 6.4785 0.4593 0.0119 0.0325 0.0971 1.2836 0.4257 0.1308 0.5597 0.0423 0.5365 0.1046 0.7231 1.9210 0.0649 3.0190 0.4519 2.1938 1.2390 0.1144 0.3021 29.6920 14.8103 0.4622 4.8493 0.9682 0.5830 0.2133 1.2287 5.8337 1.8945 0.7558 0.2535 6.1348 1.7298 0.8653 13.6618 0.0687 0.5369 119.5732 0.8381 0.2166 1.0246 1.7103 5.1417 2.3542 5.2191 0.1712 1.1513 5.6678 0.5076 11.8587 0.6853 20.4271 100.5460 20.1830 2.5361 12.5483 1.1426 23.5033 0.0270 0.0216 0.0303 6.6109 6.8327 0.2470 4.4402 13.1724 0.2655 0.6506 7.6499 6.4094 1.7514 0.1417 2.1136 8.2974 2.2942 1.0664 3.6338 2.3093 0.3417 0.6572 1.2055 1.5744 6.4965 5.2399 0.7540 1.2972 2.1395 0.7043 0.3028 9.5678 0.1647 0.9133 1.9827 31.2063 12.0760 1.5399 1.2813 0.7675 1.9124 0.4886 0.4059 1.5008 0.9798 4.5240 5.5267 9.9876 5.6410 2.5672 14.8609 6.5620 4.4479 1.2487 2.4304 7.2857 19.2538 32.2614 54.4303 93.7433 30.6378 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 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