Gaussian 09 GINC-KIMIK2032 CBGUSER 000289490 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2327999999998 0 1 AuxInfo=1/0/N:22,23,14,15,20,21,12,13,18,19,7,11,16,8,10,9,24,17,6,1,2,4,3,5/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2/rA:44NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s3s4s7;s2;;s8;s8;s11s12;s11s13;;s2s3s5;s10;s10;s16s18;s16s19;s11;s16;s4s5s6;s7;s7;s1;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4726.inp" -scrdir="/scratch/" chk=000289490.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289490 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 21 22 22 22 23 23 23 7 8 27 10 17 32 9 17 9 24 17 24 24 43 44 9 25 26 12 13 18 19 14 15 22 14 28 15 29 30 31 20 21 23 20 33 21 34 35 36 37 38 39 40 41 42 1.4773 1.4325 1.0288 1.4366 1.3829 1.0284 1.3671 1.389 1.3629 1.3969 1.3925 1.3819 1.3748 1.008 1.0082 1.5214 1.1193 1.1196 1.408 1.412 1.4099 1.404 1.4036 1.4037 1.4949 1.394 1.0887 1.3931 1.0872 1.0891 1.0889 1.404 1.4042 1.4936 1.3939 1.0882 1.3946 1.0932 1.0891 1.0897 1.0971 1.0992 1.0988 1.1 1.0975 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 17 9 9 17 24 24 43 1 1 1 9 9 25 1 1 12 3 3 4 2 2 18 14 14 15 8 8 14 8 8 15 11 11 12 11 11 13 20 20 21 2 2 3 10 10 20 10 10 21 16 16 18 16 16 19 11 11 11 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 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 22 22 22 23 23 23 23 23 23 24 24 24 8 27 27 17 32 32 17 24 24 43 44 44 9 25 26 25 26 26 12 13 13 4 7 7 18 19 19 15 22 22 14 28 28 15 29 29 12 30 30 13 31 31 21 23 23 3 5 5 20 33 33 21 34 34 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 5 6 6 118.0898 110.912 112.9046 127.2808 116.5745 115.9747 116.0997 115.3782 115.2771 120.0668 119.945 118.7133 114.3242 107.8509 109.919 108.4055 109.9056 106.0769 122.6158 117.677 119.5119 125.2156 116.6756 118.1054 116.4599 123.2206 120.2792 119.0738 120.0482 120.8779 119.8638 120.5523 119.5837 119.9426 120.2974 119.7563 120.8693 119.7662 119.3643 120.7327 119.8996 119.3676 119.1919 120.8021 120.0059 122.0322 114.3196 123.6479 119.5948 120.8157 119.5884 119.372 120.8273 119.7995 120.6186 119.9985 119.3825 120.9424 119.8048 119.2527 112.6494 111.076 111.336 107.0608 107.05 107.39 111.1087 112.8343 111.3895 107.0006 107.2086 106.9965 124.3785 117.6365 117.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 27 27 27 7 7 27 27 17 17 32 32 10 10 32 32 17 17 9 9 24 24 9 9 24 24 17 17 43 43 44 44 1 1 25 25 26 26 1 1 13 13 1 1 12 12 2 2 19 19 2 2 18 18 15 15 22 22 14 14 22 22 14 14 14 15 15 15 8 8 28 28 8 8 29 29 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 33 33 10 10 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 17 17 17 9 9 17 17 9 9 24 24 17 17 24 24 24 24 24 24 9 9 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 9 25 26 9 25 26 12 13 12 13 18 19 18 19 3 5 3 5 4 7 2 5 3 7 5 6 2 3 4 6 4 5 4 5 3 4 3 4 3 4 14 28 14 28 15 29 15 29 20 33 20 33 21 34 21 34 12 30 12 30 13 31 13 31 37 38 39 37 38 39 11 30 11 30 11 31 11 31 18 35 18 35 19 36 19 36 40 41 42 40 41 42 16 35 16 35 16 36 16 36 -70.6378 168.7253 53.5021 61.9101 -58.7268 -173.95 -21.7954 163.3142 -153.4566 31.6531 154.6631 -27.6436 -20.3777 157.3155 2.3677 -177.8003 177.4342 -2.7338 0.2446 179.552 -179.9139 0.27 -0.3829 -179.6814 0.0247 178.3692 179.5955 -0.5756 0.422 -177.9175 174.3627 -7.1843 7.4221 -174.1248 132.0151 -48.6264 -107.6565 71.7021 7.868 -172.7734 -173.9802 6.1804 0.8199 -179.0195 174.1474 -5.1498 -0.9074 179.7953 177.8232 -2.5541 0.0577 179.6805 -177.9362 2.4675 -0.3276 -179.9239 -0.0954 179.7444 179.8971 -0.263 0.0071 -179.9117 -179.9854 0.0958 176.6546 -63.2458 56.3846 -3.353 116.7467 -123.6229 -0.3218 179.8377 179.5191 -0.3214 0.4962 -179.5846 179.7972 -0.2836 -0.1726 -179.9469 179.6887 -0.0856 -0.1032 179.9512 -179.9656 0.0888 -116.8531 3.3199 123.6881 63.0071 -176.82 -56.4517 0.1942 179.9698 -179.4333 0.3424 0.3511 -179.703 179.9516 -0.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14089 LenP2D= 43252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.56D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00434 0.00605 0.00796 0.00850 0.01075 0.01288 0.01470 0.01535 0.01543 0.01553 0.01758 0.01767 0.01786 0.01871 0.01913 0.01954 0.01978 0.01999 0.02024 0.02047 0.02058 0.02061 0.02072 0.02087 0.02089 0.02100 0.02113 0.02115 0.02120 0.02122 0.02131 0.02221 0.03247 0.05003 0.05204 0.06394 0.07169 0.07181 0.07186 0.07225 0.10319 0.13510 0.14520 0.15171 0.15969 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16028 0.16041 0.16099 0.16220 0.21995 0.22009 0.22264 0.22587 0.22874 0.23063 0.23304 0.23656 0.24111 0.24890 0.24981 0.24987 0.25000 0.25001 0.25012 0.25374 0.25811 0.29809 0.30382 0.31473 0.31895 0.32971 0.33077 0.33699 0.33754 0.33790 0.33878 0.33982 0.34132 0.34228 0.34682 0.34850 0.34913 0.34931 0.34973 0.35020 0.35111 0.35637 0.36287 0.39767 0.40991 0.41270 0.41409 0.42679 0.42971 0.43405 0.43739 0.44441 0.44660 0.44912 0.45197 0.45344 0.45552 0.45895 0.46208 0.46306 0.46502 0.46869 0.47151 0.48014 0.49944 0.50749 0.51135 0.52525 0.59151 RFO step: Lambda=-9.98349209D-08. 1 2 0.00107926 0.00000068 0.00000034 0.00000011 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 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 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 2.75819 2.65969 1.92737 2.68584 2.60400 1.93556 2.58371 2.60463 2.57060 2.61563 2.60171 2.58128 2.58723 1.92135 1.92137 2.89006 2.08942 2.08462 2.69317 2.69153 2.68487 2.68435 2.67971 2.68131 2.87275 2.66532 2.06912 2.66264 2.07459 2.07476 2.07382 2.67903 2.68193 2.87034 2.66315 2.07482 2.66309 2.06161 2.07220 2.07376 2.08705 2.09252 2.09140 2.09149 2.08571 2.09054 2.15096 2.02424 2.03192 2.30204 2.02946 1.95168 2.00207 1.99802 2.00319 2.08614 2.07420 2.12248 1.99766 1.88716 1.92868 1.88167 1.88702 1.87767 2.13758 2.08432 2.06100 2.19701 2.04695 2.03917 2.03883 2.16629 2.07806 2.04447 2.11739 2.12132 2.09869 2.10362 2.08063 2.10717 2.08482 2.09117 2.13114 2.08181 2.07016 2.12378 2.08286 2.07654 2.05016 2.11939 2.11363 2.11443 1.98929 2.17944 2.10299 2.09207 2.08813 2.08506 2.07541 2.12271 2.11626 2.08633 2.08060 2.13384 2.07931 2.07003 1.94236 1.94803 1.94825 1.87567 1.87796 1.86763 1.94408 1.94553 1.94469 1.87839 1.86741 1.88007 2.18640 2.03916 2.05761 -1.28079 2.90513 0.85433 1.43620 -0.66106 -2.71186 -0.10261 3.06520 -2.81789 0.34993 -3.12726 0.01661 0.01165 -3.12766 0.01007 -3.13724 -3.12894 0.00694 0.01089 3.14055 -3.13880 0.00916 -0.02217 3.13131 0.01541 -3.13123 3.13279 -0.01477 0.00159 -3.13491 3.13764 -0.00862 0.02442 -3.12183 2.20950 -0.94293 -1.97336 1.15739 0.05188 -3.10055 -3.09959 0.06566 0.01611 -3.10183 3.10946 -0.02343 -0.00706 -3.13995 -3.13887 0.00446 0.00056 -3.13930 3.13900 -0.00349 -0.00026 3.14044 -0.00101 3.12743 3.14117 -0.01357 0.01032 -3.13671 -3.13186 0.00429 3.06681 -1.12093 0.96830 -0.07416 2.02128 -2.17267 -0.01233 -3.14085 3.10592 -0.02260 -0.00633 3.14069 3.12653 -0.00964 -0.00088 3.14011 3.13788 -0.00431 0.00119 -3.14032 -3.13758 0.00409 -2.04188 0.05650 2.15743 1.09678 -3.08803 -0.98709 0.00003 -3.14096 3.13989 -0.00110 -0.00064 3.14088 -3.14131 0.00021 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00010 -0.00050 -0.00012 -0.00012 0.00004 0.00045 0.00031 -0.00006 0.00018 -0.00019 -0.00074 -0.00011 -0.00105 -0.00042 -0.00100 -0.00037 -0.00021 -0.00009 0.00006 0.00019 0.00012 0.00001 -0.00015 -0.00025 -0.00008 -0.00012 -0.00021 -0.00026 -0.00010 0.00016 0.00005 0.00030 -0.00006 -0.00007 -0.00013 -0.00015 -0.00003 0.00013 0.00004 0.00021 -0.00172 -0.00175 -0.00176 -0.00180 -0.00183 -0.00184 0.00004 0.00006 -0.00008 -0.00006 0.00014 -0.00003 0.00024 0.00007 -0.00019 0.00012 -0.00012 0.00019 0.00003 -0.00011 -0.00004 -0.00018 0.00008 0.00012 0.00007 0.00015 0.00019 0.00014 0.00029 -0.00002 0.00033 0.00002 0.00004 0.00018 -0.00022 -0.00008 0.00009 -0.00018 -0.00003 -0.00010 0.00005 0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00007 0.00008 0.00006 0.00000 0.00002 0.00006 0.00000 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00004 -0.00004 0.00015 0.00015 0.00024 0.00002 0.00008 -0.00010 0.00001 -0.00001 0.00002 -0.00002 -0.00010 0.00011 -0.00003 -0.00017 0.00010 -0.00006 0.00004 0.00012 -0.00005 0.00013 -0.00008 0.00001 -0.00004 0.00004 0.00009 -0.00002 -0.00007 -0.00004 0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00007 0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00005 0.00003 -0.00001 -0.00005 -0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00062 0.00083 0.00073 0.00211 0.00232 0.00221 0.00001 -0.00010 -0.00146 -0.00157 -0.00099 -0.00101 -0.00060 -0.00062 0.00016 0.00040 -0.00022 0.00002 -0.00056 0.00080 0.00055 0.00029 0.00039 -0.00097 0.00010 -0.00086 -0.00013 0.00012 -0.00033 0.00064 0.00044 -0.00044 0.00068 -0.00021 -0.00112 0.00011 -0.00139 -0.00016 -0.00126 -0.00003 -0.00012 -0.00007 0.00000 0.00005 0.00004 -0.00005 -0.00007 -0.00016 -0.00015 -0.00021 -0.00013 -0.00019 0.00007 0.00027 0.00005 0.00025 -0.00005 -0.00003 -0.00014 -0.00011 -0.00001 0.00009 0.00007 0.00017 -0.00156 -0.00159 -0.00160 -0.00165 -0.00168 -0.00169 0.00006 0.00004 0.00001 -0.00001 0.00007 -0.00003 0.00017 0.00006 -0.00007 0.00008 -0.00004 0.00011 -0.00001 -0.00004 -0.00004 -0.00007 0.00009 0.00010 0.00008 0.00012 0.00013 0.00011 0.00015 -0.00001 0.00021 0.00005 0.00003 0.00005 -0.00018 -0.00015 2.75828 2.65952 1.92734 2.68574 2.60405 1.93558 2.58370 2.60462 2.57059 2.61567 2.60170 2.58127 2.58725 1.92133 1.92136 2.89009 2.08935 2.08470 2.69323 2.69154 2.68489 2.68441 2.67971 2.68128 2.87276 2.66527 2.06911 2.66262 2.07458 2.07474 2.07381 2.67902 2.68189 2.87038 2.66313 2.07481 2.66307 2.06162 2.07220 2.07376 2.08701 2.09250 2.09136 2.09147 2.08568 2.09050 2.15111 2.02439 2.03216 2.30206 2.02954 1.95157 2.00208 1.99801 2.00321 2.08612 2.07411 2.12259 1.99763 1.88699 1.92878 1.88162 1.88706 1.87779 2.13753 2.08444 2.06092 2.19702 2.04691 2.03921 2.03892 2.16627 2.07798 2.04443 2.11745 2.12131 2.09873 2.10358 2.08063 2.10720 2.08482 2.09114 2.13116 2.08182 2.07014 2.12381 2.08286 2.07650 2.05014 2.11937 2.11367 2.11444 1.98930 2.17943 2.10301 2.09205 2.08813 2.08509 2.07534 2.12275 2.11628 2.08632 2.08059 2.13386 2.07930 2.07002 1.94235 1.94800 1.94822 1.87567 1.87800 1.86766 1.94407 1.94548 1.94465 1.87843 1.86744 1.88010 2.18639 2.03913 2.05765 -1.28017 2.90596 0.85506 1.43831 -0.65875 -2.70965 -0.10260 3.06510 -2.81935 0.34835 -3.12826 0.01560 0.01105 -3.12828 0.01023 -3.13684 -3.12916 0.00696 0.01033 3.14134 -3.13825 0.00944 -0.02178 3.13034 0.01550 -3.13210 3.13266 -0.01464 0.00126 -3.13427 3.13808 -0.00907 0.02510 -3.12204 2.20838 -0.94281 -1.97476 1.15723 0.05062 -3.10058 -3.09971 0.06559 0.01611 -3.10178 3.10950 -0.02348 -0.00712 -3.14010 -3.13902 0.00425 0.00043 -3.13949 3.13907 -0.00322 -0.00021 3.14069 -0.00107 3.12740 3.14103 -0.01369 0.01031 -3.13662 -3.13179 0.00447 3.06524 -1.12252 0.96671 -0.07582 2.01960 -2.17436 -0.01227 -3.14082 3.10594 -0.02261 -0.00625 3.14066 3.12670 -0.00958 -0.00095 3.14019 3.13784 -0.00420 0.00118 -3.14036 -3.13762 0.00402 -2.04179 0.05660 2.15752 1.09690 -3.08790 -0.98698 0.00017 -3.14097 3.14009 -0.00105 -0.00061 3.14093 -3.14149 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.004412 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.635046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 21 22 22 22 23 23 23 7 8 27 10 17 32 9 17 9 24 17 24 24 43 44 9 25 26 12 13 18 19 14 15 22 14 28 15 29 30 31 20 21 23 20 33 21 34 35 36 37 38 39 40 41 42 1.4596 1.4074 1.0199 1.4213 1.378 1.0243 1.3672 1.3783 1.3603 1.3841 1.3768 1.366 1.3691 1.0167 1.0167 1.5294 1.1057 1.1031 1.4252 1.4243 1.4208 1.4205 1.418 1.4189 1.5202 1.4104 1.0949 1.409 1.0978 1.0979 1.0974 1.4177 1.4192 1.5189 1.4093 1.0979 1.4092 1.091 1.0966 1.0974 1.1044 1.1073 1.1067 1.1068 1.1037 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 8 10 10 17 9 9 17 24 24 43 1 1 1 9 9 25 1 1 12 3 3 4 2 2 18 14 14 15 8 8 14 8 8 15 11 11 12 11 11 13 20 20 21 2 2 3 10 10 20 10 10 21 16 16 18 16 16 19 11 11 11 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 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 22 22 22 23 23 23 23 23 23 24 24 24 8 27 27 17 32 32 17 24 24 43 44 44 9 25 26 25 26 26 12 13 13 4 7 7 18 19 19 15 22 22 14 28 28 15 29 29 12 30 30 13 31 31 21 23 23 3 5 5 20 33 33 21 34 34 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 5 6 6 123.2411 115.9804 116.4206 131.8974 116.2795 111.8229 114.71 114.4784 114.7745 119.5272 118.8431 121.6091 114.4572 108.1261 110.5052 107.812 108.1184 107.5824 122.4742 119.4226 118.0867 125.8792 117.2815 116.836 116.8165 124.1194 119.064 117.1395 121.3177 121.5428 120.2462 120.5286 119.2115 120.7318 119.4512 119.8152 122.105 119.2792 118.6116 121.6834 119.3389 118.977 117.4657 121.4321 121.102 121.1481 113.9781 124.8729 120.4922 119.8667 119.641 119.4652 118.9123 121.6225 121.2527 119.5376 119.2097 122.2603 119.1358 118.604 111.289 111.6139 111.6264 107.4679 107.599 107.0076 111.3874 111.4704 111.4228 107.624 106.9948 107.72 125.2713 116.8354 117.8926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 27 27 27 7 7 27 27 17 17 32 32 10 10 32 32 17 17 9 9 24 24 9 9 24 24 17 17 43 43 44 44 1 1 25 25 26 26 1 1 13 13 1 1 12 12 2 2 19 19 2 2 18 18 15 15 22 22 14 14 22 22 14 14 14 15 15 15 8 8 28 28 8 8 29 29 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 33 33 10 10 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 10 10 10 10 17 17 17 17 9 9 17 17 9 9 24 24 17 17 24 24 24 24 24 24 9 9 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 9 25 26 9 25 26 12 13 12 13 18 19 18 19 3 5 3 5 4 7 2 5 3 7 5 6 2 3 4 6 4 5 4 5 3 4 3 4 3 4 14 28 14 28 15 29 15 29 20 33 20 33 21 34 21 34 12 30 12 30 13 31 13 31 37 38 39 37 38 39 11 30 11 30 11 31 11 31 18 35 18 35 19 36 19 36 40 41 42 40 41 42 16 35 16 35 16 36 16 -73.3838 166.4517 48.9498 82.2883 -37.8762 -155.3782 -5.8792 175.6233 -161.4532 20.0493 -179.179 0.9519 0.6675 -179.2016 0.5767 -179.7506 -179.2751 0.3976 0.624 179.9401 -179.8399 0.5247 -1.2704 179.4108 0.8829 -179.4065 179.4954 -0.846 0.0909 -179.617 179.7732 -0.4941 1.3994 -178.8679 126.5953 -54.0257 -113.0655 66.3135 2.9726 -177.6484 -177.5934 3.7618 0.9232 -177.7216 178.1588 -1.3424 -0.4044 -179.9056 -179.844 0.2554 0.032 -179.8686 179.8514 -0.1997 -0.0149 179.934 -0.0581 179.1883 179.9759 -0.7776 0.5916 -179.7201 -179.4425 0.2458 175.7152 -64.2248 55.4797 -4.2493 115.8108 -124.4848 -0.7063 -179.9576 177.9562 -1.2951 -0.3624 179.9481 179.137 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2327999999998 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AuxInfo=1/0/N:22,23,14,15,20,21,12,13,18,19,7,11,16,8,10,9,24,17,6,1,2,4,3,5/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2/rA:44NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s3s4s7;s2;;s8;s8;s11s12;s11s13;;s2s3s5;s10;s10;s16s18;s16s19;s11;s16;s4s5s6;s7;s7;s1;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893824 0.000000 3.575776 2.400703 0.000000 2.982265 4.121206 2.428953 0.000000 5.047590 2.310032 2.442369 2.442374 0.000000 5.156952 4.652858 4.108475 2.345465 2.343082 0.000000 1.459573 4.874390 2.474901 2.463266 4.268704 4.808612 0.000000 1.407449 6.102253 4.011706 3.768099 5.459817 5.730133 2.522583 0.000000 2.513485 3.598960 1.367239 1.360302 2.739361 3.554351 1.529355 3.254297 0.000000 6.468151 1.421283 3.042497 5.211151 3.700774 6.033547 5.392273 6.576657 4.398774 0.000000 4.288770 7.489061 6.001969 6.166710 7.226560 7.678521 5.253890 2.882149 5.679831 7.739837 0.000000 2.483136 5.459983 3.667371 4.217239 5.320143 6.114768 2.975386 1.425164 3.411958 5.714120 2.475089 0.000000 2.445215 7.346428 5.352261 4.743019 6.513651 6.424367 3.808052 1.424299 4.510595 7.877646 2.469542 2.443576 0.000000 3.760975 6.258938 4.823404 5.427671 6.274051 7.086405 4.385227 2.458743 4.718905 6.399884 1.418040 1.410424 2.806519 0.000000 3.738865 7.940741 6.188893 5.838423 7.299552 7.346522 4.984060 2.462725 5.556496 8.370048 1.418888 2.815700 1.409009 2.420681 0.000000 8.400279 4.284801 5.429500 7.813706 6.559237 8.879877 7.341997 8.352921 6.765244 2.865747 9.055359 7.244464 9.645575 7.659542 9.942250 0.000000 4.694889 1.377976 1.378312 2.744779 1.376764 3.567331 3.716451 5.043697 2.311841 2.556291 6.772056 4.653896 6.272298 5.634612 7.015701 5.342113 0.000000 7.867861 2.420869 4.439050 6.494504 4.682106 7.012402 6.812356 7.908244 5.780296 1.420772 8.826916 6.966062 9.169689 7.500251 9.562069 2.463528 3.762398 0.000000 6.004153 2.510531 2.975496 5.389589 4.485117 6.698511 4.906602 6.093643 4.293711 1.420496 7.268859 5.156630 7.445263 5.865985 7.936045 2.476943 3.141929 2.448924 0.000000 8.714706 3.725100 5.440831 7.667824 6.026579 8.367647 7.651287 8.688959 6.807821 2.456958 9.417913 7.629117 9.961255 8.055327 10.271341 1.417681 4.994512 1.409279 2.826058 0.000000 7.090948 3.775023 4.335200 6.762304 5.870864 8.104965 6.030263 7.090404 5.608338 2.444008 7.987349 6.034736 8.413667 6.572095 8.789755 1.419215 4.543065 2.803929 1.409249 2.424855 0.000000 5.808803 8.527733 7.295374 7.571106 8.412807 8.916559 6.744433 4.402318 7.098512 8.680873 1.520191 3.868573 3.866545 2.561796 2.565348 9.750308 7.958381 9.627585 8.231975 10.114407 8.806401 0.000000 9.609511 5.803578 6.841641 9.253109 8.075852 10.391853 8.580330 9.507553 8.146320 4.384631 10.015233 8.341453 10.771184 8.640338 10.985591 1.518916 6.844021 3.860449 3.866470 2.561797 2.558976 10.588922 0.000000 4.281617 3.541501 2.739468 1.384134 1.365956 1.369102 3.711296 4.856999 2.307934 4.851230 6.902494 5.071463 5.781291 6.127005 6.715995 7.651919 2.310289 5.957701 5.391618 7.257981 6.800865 8.189693 9.151067 0.000000 2.087345 5.456823 3.131834 2.777316 4.726352 5.024279 1.105672 3.394984 2.143816 5.997041 6.219651 4.025199 4.527278 5.427973 5.808260 7.918790 4.286387 7.404530 5.512698 8.239985 6.605804 7.725754 9.133463 4.053156 0.000000 2.115483 4.807365 2.505340 3.361287 4.731633 5.669463 1.103132 2.776164 2.145956 5.030319 5.186350 2.792405 4.149033 4.145422 5.152177 6.624033 3.877881 6.434827 4.287728 7.103763 5.253917 6.609214 7.763848 4.453399 1.782217 0.000000 1.019921 6.505133 4.228619 3.018892 5.331766 4.983565 2.115382 2.073309 2.980828 7.219417 4.820386 3.355665 2.608234 4.522565 4.006191 9.295703 5.216666 8.615388 6.862025 9.539395 8.003975 6.319047 10.541760 4.344241 2.342633 2.981180 0.000000 2.748795 4.580646 2.837091 3.967363 4.766268 5.924785 2.658566 2.194379 2.912956 4.713072 3.454303 1.094934 3.445227 2.166920 3.909972 6.210111 3.886829 5.988365 4.079161 6.620721 4.973624 4.728283 7.336542 4.730292 3.727811 2.224578 3.721915 0.000000 2.669293 8.013666 5.930264 4.918809 6.934860 6.499544 4.125876 2.184367 4.898856 8.646426 3.457674 3.441245 1.097824 3.904274 2.174562 10.531531 6.838043 9.971982 8.250760 10.822241 9.273424 4.739108 11.688486 6.022090 4.622941 4.646111 2.409883 4.360153 0.000000 4.641769 6.119260 5.026971 6.024417 6.498065 7.601129 5.024157 3.444134 5.210129 6.064003 2.176945 2.162821 3.904320 1.097914 3.420697 7.021626 5.732004 7.029183 5.503146 7.450087 6.041575 2.766306 7.909517 6.574787 6.092056 4.620038 5.476948 2.470657 5.002112 0.000000 4.608776 8.959202 7.226597 6.679551 8.198682 8.035916 5.940006 3.448505 6.525175 9.430073 2.177950 3.913033 2.165143 3.420521 1.097419 11.012650 8.011961 10.604986 9.025964 11.325996 9.875037 2.772657 12.041447 7.538767 6.689660 6.171783 4.701567 5.007301 2.486534 4.335853 0.000000 6.654516 1.024252 3.263096 4.568255 2.338495 4.576308 5.696727 6.851903 4.310463 2.087632 8.145452 6.253772 8.021676 6.983083 8.584353 4.788591 1.999313 2.539935 3.394616 3.946716 4.531588 9.126344 6.281506 3.698458 6.244674 5.738655 7.182573 5.448926 8.656037 6.833915 9.561200 0.000000 8.418194 2.627834 4.942172 6.722763 4.624067 6.864491 7.398621 8.470109 6.210281 2.185802 9.371047 7.592012 9.680020 8.107267 10.069012 3.452073 3.996556 1.097949 3.446059 2.173028 3.901847 10.147859 4.733872 5.973216 7.976271 7.154956 9.090384 6.676480 10.447028 7.668265 11.078520 2.294380 0.000000 4.987549 2.754105 2.250635 4.662266 4.245111 6.267054 3.873500 5.153118 3.445228 2.169441 6.575539 4.317003 6.538163 5.186454 7.127039 3.469016 2.872121 3.433058 1.090959 3.916958 2.188239 7.660618 4.746441 4.909720 4.488345 3.203597 5.860384 3.224675 7.304154 4.981697 8.222959 3.760702 4.341827 0.000000 9.781483 4.587577 6.473017 8.633252 6.840245 9.160173 8.727855 9.728366 7.836319 3.444204 10.338341 8.645464 10.975649 8.999736 11.236117 2.178318 5.917269 2.167213 3.922556 1.096563 3.424274 10.953467 2.771562 8.124653 9.311807 8.197453 10.595762 7.659540 11.848333 8.341689 12.275328 4.621416 2.487417 5.013408 0.000000 7.061446 4.665175 4.757077 7.159725 6.599955 8.734391 6.048625 7.043426 5.903437 3.431547 7.900640 5.987025 8.348707 6.500044 8.708147 2.176003 5.232391 3.901278 2.161252 3.422120 1.097386 8.705236 2.759412 7.390285 6.587918 5.135442 8.012318 4.956498 9.210131 5.969971 9.786034 5.502686 4.999209 2.506874 4.336317 0.000000 6.291099 9.413415 8.108612 8.115023 9.100636 9.361960 7.377770 4.914580 7.775221 9.657887 2.179418 4.653277 4.077618 3.475496 2.670815 10.829894 8.761965 10.625902 9.248525 11.163762 9.871915 1.104417 11.688361 8.757454 8.302936 7.350541 6.654550 5.606385 4.755651 3.833726 2.417285 9.977600 11.105729 8.641959 12.002632 9.774392 0.000000 6.293231 8.961357 7.728214 8.244890 9.070751 9.742989 7.149522 4.915180 7.623410 8.949769 2.185690 4.252172 4.498539 2.923310 3.276708 9.709203 8.475559 9.863425 8.358101 10.206224 8.771498 1.107315 10.410508 8.917661 8.113384 6.857668 6.889168 5.009852 5.386854 2.891977 3.503550 9.623331 10.469201 7.803467 11.035697 8.552231 1.783274 0.000000 6.312618 8.249545 7.311521 7.687595 8.221236 8.827461 7.123145 4.920633 7.253778 8.399097 2.185393 4.212865 4.539016 2.866435 3.325699 9.463596 7.803141 9.228752 8.082302 9.718586 8.644709 1.106722 10.308947 8.128277 8.161971 6.994282 6.851199 4.938044 5.448840 2.780133 3.583464 8.761487 9.674980 7.636702 10.488919 8.649334 1.784290 1.779856 0.000000 9.852683 6.294528 7.155183 9.561534 8.516625 10.798785 8.747251 9.868452 8.416141 4.894141 10.575725 8.779412 11.172973 9.185664 11.477133 2.181314 7.258317 4.495293 4.236846 3.277523 2.906524 11.227202 1.106768 9.537396 9.187146 7.892502 10.773125 7.747773 12.045290 8.521799 12.546225 6.824776 5.389725 5.009225 3.512237 2.860962 12.322603 11.015504 11.034453 0.000000 10.522742 6.281422 7.605574 9.977637 8.589359 10.929614 9.492231 10.398585 8.944297 4.902084 10.815284 9.212561 11.646183 9.458213 11.821811 2.180025 7.442545 4.075910 4.655900 2.669193 3.475460 11.323754 1.103711 9.748636 10.057676 8.726383 11.439395 8.220034 12.575226 8.686766 12.866825 6.604334 4.754660 5.624260 2.417950 3.828628 12.421066 11.167912 10.959764 1.784043 0.000000 9.590600 6.300675 7.117450 9.535239 8.517700 10.799535 8.681732 9.354473 8.373476 4.897283 9.597336 8.114227 10.549852 8.264637 10.647843 2.181375 7.247914 4.524654 4.210512 3.315228 2.865780 10.055911 1.106266 9.528726 9.306004 7.801556 10.562165 7.174373 11.511269 7.457236 11.675885 6.847821 5.431693 4.968557 3.572894 2.783952 11.160297 9.784331 9.783927 1.778902 1.784729 0.000000 6.113498 4.746394 4.701109 3.273912 2.529869 1.016735 5.719497 6.603847 4.371924 6.165851 8.364107 6.871312 7.286085 7.757323 8.116707 9.030997 3.891830 6.973210 7.014888 8.367725 8.398236 9.520118 10.549827 2.068880 5.961676 6.514715 5.979753 6.636535 7.403163 8.184507 8.791776 4.447601 6.667613 6.728368 9.066898 9.123883 9.974580 10.366082 9.329275 10.999925 10.994565 11.011380 0.000000 5.012758 5.551484 4.676870 2.508329 3.262474 1.016747 4.868173 5.658437 3.854371 6.897000 7.699656 6.266922 6.192513 7.254547 7.184819 9.711792 4.369789 7.943760 7.444723 9.276540 8.853488 8.968804 11.212580 2.061864 4.976723 5.844197 4.643949 6.219431 6.100924 7.892354 7.781831 5.552206 7.845605 6.906898 10.102682 9.406304 9.313929 9.828422 8.969285 11.590015 11.798560 11.582285 1.775151 0.000000 0.2732068 0.1300697 0.0993042 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13993 LenP2D= 42857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1024.66367455203 -1024.76898925940 -0.105314707371 -1025.04752927963 -0.278540020224 -1025.05641445229 -0.008885172659 -1025.09286518679 -0.036450734502 -1025.09612160495 -0.003256418164 -1025.09642912372 -0.000307518770 -1025.09646111063 -0.000031986911 -1025.09672644024 -0.000265329604 -1025.09672569533 0.000000744906 -1025.09672732994 -0.000001634606 -1025.09672745244 -0.000000122500 -1025.09672752812 -0.000000075680 -1025.09672753047 -0.000000002346 -1025.09672753079 -0.000000000323 -1025.09672753084 -0.000000000053 -1025.09672753082 0.000000000022 -1025.09672753 17 1.020433846398e+03 -6.146122379693e+03 2.220105441132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.57027409e-01 -5.16666001e-01 -6.60691465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010228465 0.002596243 -0.009032490 -0.006354814 0.005201610 0.009173031 0.008947418 0.003975964 -0.004670766 0.001968535 -0.005589170 -0.005335279 -0.005679266 -0.000532897 0.004101069 -0.001980233 0.009224948 0.002884872 -0.004184135 0.001401434 0.015345872 -0.000239330 -0.017091955 0.015593842 0.010337367 0.001787646 -0.007236339 0.001833729 -0.017326037 -0.011422641 -0.003829159 0.004676869 -0.005266309 0.007047282 0.000375525 0.005277700 0.000800976 -0.002289742 0.001319932 0.000505125 0.002151816 -0.000725996 -0.002383406 -0.001862942 -0.002662801 0.003773081 0.005895222 0.002437092 -0.007547253 -0.016536067 -0.006618366 -0.000889606 -0.003446104 -0.002343686 -0.014565483 -0.001312430 0.000571246 0.004429461 0.002468399 -0.000078766 -0.001093813 0.000428044 0.000995174 -0.004652047 0.007187820 -0.006457834 0.003227342 0.010341269 0.005141149 0.003591523 0.012161297 0.008074763 -0.000757129 0.003496901 -0.006377620 0.000710189 -0.011418103 -0.004921819 -0.002451887 0.001461135 0.002003216 0.002977995 0.001248884 0.001093408 -0.001743333 -0.006129426 0.002302420 0.001945257 0.004938024 -0.001104922 -0.004143753 -0.000648139 -0.003133198 -0.006033507 -0.002614695 0.003566786 0.002902126 -0.004685688 -0.002605319 0.003161610 -0.002407858 -0.000749740 0.004176515 0.002090886 0.000434185 -0.002890297 0.003149597 0.001606062 -0.003486699 -0.002881291 -0.001615342 -0.001601426 0.005232587 0.001349112 0.002907674 0.002943735 -0.003515889 -0.001343615 0.001160917 0.004425892 0.004257447 -0.000425843 -0.001036609 -0.002735215 0.003767835 -0.000953064 0.008435637 0.001098877 -0.004387582 -0.007579348 -0.003265100 0.004555554 0.017326037 0.005655364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.10800582458 -1025.10801465614 -0.000008831558 -1025.10801462930 0.000000026837 -1025.10801468461 -0.000000055314 -1025.10801469248 -0.000000007867 -1025.10801469357 -0.000000001090 -1025.10801469361 -0.000000000041 -1025.10801469358 0.000000000027 -1025.10801469 8 1.020066568817e+03 -6.116865837031e+03 2.205682014833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.045048 -14.027980 -14.003417 -14.000683 -14.000628 -13.999358 -10.017257 -10.015716 -9.979374 -9.953208 -9.934623 -9.929913 -9.910599 -9.907924 -9.904055 -9.900116 -9.895777 -9.890151 -9.888847 -9.885844 -9.884226 -9.884060 -9.881259 -9.876617 -0.953704 -0.894072 -0.863982 -0.842806 -0.816070 -0.794869 -0.770101 -0.751142 -0.699425 -0.687201 -0.674263 -0.657979 -0.650629 -0.636966 -0.602051 -0.594267 -0.579136 -0.556279 -0.538777 -0.534022 -0.527766 -0.509535 -0.497566 -0.476297 -0.470169 -0.456105 -0.444651 -0.434984 -0.417173 -0.415410 -0.403055 -0.396765 -0.388306 -0.380923 -0.380508 -0.372197 -0.371124 -0.370003 -0.359678 -0.355314 -0.354313 -0.341667 -0.336511 -0.322913 -0.320734 -0.317147 -0.311029 -0.305700 -0.298105 -0.294170 -0.290738 -0.277087 -0.253452 -0.239737 -0.224601 -0.220907 -0.217230 -0.214541 -0.205846 -0.185346 -0.152844 -0.069033 -0.051368 -0.035589 -0.019197 -0.009169 -0.000465 0.060295 0.065005 0.065318 0.080757 0.088420 0.098786 0.102827 0.105600 0.106508 0.112196 0.115403 0.118255 0.133129 0.137424 0.143881 0.150581 0.152605 0.155308 0.162802 0.165765 0.167136 0.170385 0.173822 0.180676 0.182049 0.183338 0.188028 0.196844 0.198339 0.200373 0.210628 0.221630 0.226074 0.229447 0.234899 0.244698 0.250123 0.250965 0.258414 0.264150 0.270000 0.271435 0.276663 0.288208 0.290426 0.291961 0.304241 0.308166 0.316492 0.320280 0.326519 0.331407 0.336004 0.341578 0.342608 0.345400 0.348125 0.353440 0.357619 0.358670 0.365453 0.370608 0.373977 0.380529 0.384286 0.391299 0.393128 0.401772 0.404193 0.406538 0.410120 0.410888 0.418311 0.422883 0.424628 0.426061 0.433756 0.437898 0.441004 0.444461 0.455072 0.458993 0.461078 0.474819 0.484797 0.493071 0.500478 0.511221 0.514371 0.521007 0.526054 0.541371 0.547210 0.549702 0.579673 0.585694 0.590894 0.600310 0.629027 0.632699 0.635689 0.646963 0.650438 0.658879 0.664722 0.674794 0.679419 0.702688 0.721828 0.739951 0.742305 0.754397 0.760538 0.771926 0.774799 0.796139 0.815127 0.826036 0.851597 0.863994 0.876805 0.878382 0.897399 0.908675 0.913070 0.922074 0.925501 0.938018 0.956702 0.962545 0.970121 0.987639 0.997529 1.012001 1.028132 1.032502 1.050452 1.056220 1.066498 1.071522 1.079439 1.081213 1.100623 1.111207 1.121344 1.132597 1.167955 1.184404 1.204791 1.207113 1.240147 1.264630 1.284857 1.300084 1.302873 1.327602 1.361712 1.382247 1.390281 1.433104 1.473008 1.484981 1.505788 1.529158 1.573711 22.302788 22.315430 22.433397 22.450209 22.474584 22.553552 22.566509 22.579874 22.596691 22.613228 22.621005 22.632929 22.659792 22.678194 22.710119 22.726747 22.787251 22.807353 31.444377 31.477504 31.510835 31.547078 31.550823 31.570236 22.044420 22.045693 22.045426 22.046589 22.044710 22.045338 15.957574 15.956921 15.955401 15.957029 15.956807 15.957191 15.956549 15.954662 15.955229 15.954772 15.954010 15.956170 15.956665 15.955410 15.954936 15.955223 15.954717 15.956440 1.805487 1.925504 1.915964 1.861497 2.037876 2.120976 1.579149 1.519438 1.621469 1.575901 1.594397 1.567396 1.626527 1.600883 1.618617 1.765898 1.566308 1.465645 1.550676 1.482188 1.513160 1.510014 1.432203 1.448013 1.280331 1.592247 1.648622 1.316540 1.314856 1.304184 1.356888 1.362775 1.437247 1.302305 1.347665 1.202486 0.993376 1.274300 1.231914 1.126543 1.008983 1.281869 1.178454 1.602119 1.241004 1.221288 1.327216 1.518744 1.379004 1.443051 1.458253 1.369457 1.425878 1.352649 1.211773 1.692979 1.900187 1.928515 1.130901 1.538554 1.547057 1.803583 1.829893 1.395651 1.343710 1.744837 1.550294 1.363277 1.932719 1.374183 1.557585 1.257906 1.350510 1.331830 1.356572 1.335737 1.210387 1.409317 1.293501 1.362311 1.430290 1.254656 1.479652 1.344598 1.435005 1.241532 1.670900 1.220259 1.279286 1.432711 1.446877 1.645362 0.938909 1.135477 0.972991 1.398282 1.219222 1.856692 1.191065 1.399801 1.291604 1.208406 1.579458 1.532276 1.487508 1.597139 1.466400 1.527502 1.500361 1.334681 1.516864 1.839410 1.493091 1.515014 1.526737 1.403717 1.537599 1.691245 1.439493 1.974537 1.466407 1.504939 1.702100 1.848804 1.935072 1.467580 2.119813 1.415773 1.885911 1.723650 1.937540 1.752198 2.163827 1.963666 2.231196 1.560616 1.765161 1.954014 1.716342 2.271798 2.069105 2.084629 1.850686 1.744170 1.908058 2.407623 1.813412 2.372325 1.771247 2.276129 2.222709 2.170929 2.272663 1.676044 2.742675 1.867058 2.260254 2.177536 2.211090 1.946967 3.793040 2.130161 2.346785 2.257687 2.180227 3.284908 2.271354 2.465941 3.252307 2.138580 2.640624 2.043474 1.982778 2.139976 2.215945 2.478614 2.158050 2.380856 2.413266 2.368867 2.390652 2.265837 2.586537 2.494497 2.678324 2.709617 2.659635 2.869106 2.635523 3.037461 2.875040 2.890483 3.111350 2.751028 2.609073 2.937603 2.955839 3.020719 2.828759 2.880547 2.866634 2.803703 2.808312 2.880297 2.854879 2.549552 2.774992 2.655708 2.676215 2.706094 2.783788 2.780674 2.664349 2.695008 2.676642 2.578300 2.654472 2.773376 2.800557 2.651920 2.761300 2.902752 3.129048 2.963038 2.963644 3.440281 3.896608 3.217151 3.632725 3.448722 3.826899 3.859024 57.410292 57.411016 57.394433 57.398520 57.408637 57.412497 57.412514 57.407737 57.407978 57.394947 57.394321 57.399283 57.383499 57.383528 57.396922 57.397096 57.382582 57.382259 80.072436 80.073209 80.073855 80.070450 80.070505 80.070408 1.020066568817D+03 PT4727.600S 2018-04-13T11:48:16.000+02:00 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 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H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15908 0.83123 0.81350 0.73529 1.00553 0.98739 1.12691 0.23357 0.15941 0.32973 1.15909 0.83117 0.82232 0.73923 1.02801 1.01462 1.09178 0.23149 0.16547 0.32824 1.15970 0.83030 0.88171 0.74893 0.90811 1.07489 0.96534 0.01302 0.29141 0.25649 1.15971 0.83035 0.88384 0.73490 1.01709 1.01556 0.91231 0.23318 0.17383 0.13322 1.15965 0.83044 0.87758 0.72537 1.03760 0.91599 1.00591 0.25934 0.02353 0.29919 1.15907 0.83134 0.82409 0.72132 1.05219 1.00819 1.09548 0.26972 0.25163 0.36969 1.17425 0.81418 0.72827 0.69374 0.79627 0.97603 0.89089 0.07406 0.25123 0.14387 1.17441 0.81412 0.76788 0.30650 0.89862 0.86429 0.80439 -0.11116 -0.05009 0.06086 1.17452 0.81401 0.78809 0.32356 0.86923 0.83224 0.81332 0.01097 0.14657 0.08577 1.17438 0.81411 0.76375 0.32006 0.90862 0.80462 0.86046 -0.07814 -0.03394 0.01816 1.17438 0.81412 0.75287 0.38208 0.87973 0.87636 0.82811 -0.12993 -0.09519 0.07313 1.17431 0.81411 0.74689 0.52450 0.90903 0.87856 0.84813 0.17848 0.06969 0.22226 1.17432 0.81414 0.74488 0.53886 0.87648 0.90307 0.85223 0.10747 0.21355 0.20897 1.17440 0.81403 0.75008 0.56332 0.88680 0.89831 0.82265 0.08186 0.20060 0.18017 1.17442 0.81407 0.75319 0.53696 0.89337 0.88535 0.82629 0.20867 0.09631 0.21707 1.17441 0.81408 0.75672 0.38598 0.87337 0.87025 0.83113 -0.12428 -0.05628 0.01911 1.17439 0.81426 0.78181 0.23760 0.85250 0.85662 0.83326 0.12456 0.10193 0.18617 1.17434 0.81409 0.74713 0.54857 0.87406 0.89743 0.85535 0.13213 0.17687 0.23113 1.17434 0.81404 0.75196 0.54563 0.90926 0.89301 0.82562 0.20313 0.05777 0.15607 1.17440 0.81406 0.75285 0.54093 0.88895 0.88400 0.83592 0.20166 0.14159 0.17193 1.17439 0.81402 0.75002 0.56878 0.87953 0.88913 0.84220 0.10376 0.11303 0.22389 1.17421 0.81433 0.72332 0.72785 0.91670 0.90643 0.90260 0.23622 0.20827 0.20365 1.17420 0.81432 0.72311 0.73111 0.92548 0.88264 0.92202 0.24279 0.16559 0.22944 1.17444 0.81427 0.78556 0.22134 0.85910 0.85020 0.81970 0.24288 0.06775 0.15275 0.51096 0.24724 0.51112 0.24644 0.49969 0.21033 0.51568 0.23341 0.51601 0.27054 0.51679 0.26067 0.51749 0.26098 0.49056 0.18165 0.51583 0.26318 0.50649 0.18614 0.51665 0.25325 0.51591 0.25631 0.51173 0.27001 0.50873 0.26559 0.50913 0.26716 0.50782 0.26134 0.51147 0.26668 0.50817 0.26205 0.48794 0.17785 0.48725 0.17618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.381656 -0.411413 -0.129909 -0.094001 -0.134616 -0.582707 -0.542785 0.470182 0.141716 0.447927 0.444355 -0.365976 -0.433979 -0.372225 -0.405688 0.455517 0.036903 -0.451105 -0.330841 -0.406294 -0.358756 -0.813567 -0.810701 0.012030 0.241800 0.242438 0.289974 0.250916 0.213452 0.222537 0.221532 0.327784 0.220991 0.307376 0.230099 0.227782 0.218257 0.225678 0.223710 0.230843 0.221854 0.229780 0.334214 0.336574 0.00000 9.01026850e-01 -8.03483818e-01 -3.63477227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2902 -2.0423 -0.9239 3.2046 -134.7540 -114.8780 -137.3154 7.1793 -3.4592 7.1951 -5.7715 14.1044 -8.3329 7.1793 -3.4592 7.1951 95.7610 -107.5335 -14.5014 28.4843 -6.9514 -54.5481 20.4944 -20.9199 -29.7206 29.1020 -8555.7391 -4046.9870 -1343.2689 -578.3497 -733.6179 -720.1435 24.2813 -794.0840 -265.1092 -2064.5364 -1714.4279 -886.4420 -118.5288 -250.9906 -301.5489 0 -1025.1080147 6.067E-9 2.556E-5 -4.2909986,10.4863039,-6.1953053,5.3376351,-2.5718315,5.3493672 C01 [X(C18H20N6)] 0.9010269 -0.8034838 -0.3634772 @ -0.000021886 -0.000050087 -0.000020754 0.000007391 0.000046929 -0.000024844 -0.000078468 0.000009088 0.000001848 -0.000027841 0.000003737 0.000005503 0.000025580 0.000001585 0.000042289 0.000014841 -0.000019638 -0.000010583 -0.000035554 0.000039598 -0.000068390 0.000003413 -0.000008913 0.000006252 0.000117769 -0.000060605 0.000100734 0.000001296 -0.000055925 -0.000015186 0.000020082 -0.000006548 0.000005241 -0.000005331 0.000031146 -0.000017057 -0.000009746 0.000011053 0.000000173 0.000006638 -0.000003820 -0.000008926 -0.000010820 0.000015270 0.000008146 -0.000024450 -0.000022548 0.000002105 0.000026897 -0.000026566 -0.000009220 0.000009173 0.000017019 0.000005261 0.000015626 0.000058958 0.000028108 0.000000927 0.000003711 -0.000000426 -0.000001455 -0.000002896 -0.000016577 -0.000007312 -0.000010163 -0.000011251 0.000011676 0.000010954 -0.000002179 -0.000059075 0.000034815 -0.000085825 0.000014686 -0.000004994 -0.000000394 0.000011812 0.000024582 0.000031346 -0.000004727 0.000013946 0.000029601 -0.000012801 0.000001314 -0.000007520 0.000008318 0.000011586 -0.000003560 -0.000005030 -0.000014327 0.000000189 0.000011464 -0.000000338 0.000005477 -0.000000475 -0.000015929 -0.000003075 -0.000002500 0.000002391 0.000008999 -0.000008873 -0.000010083 -0.000009613 -0.000006336 -0.000007584 0.000000082 0.000010633 -0.000005448 -0.000003495 0.000020464 0.000008541 -0.000003910 -0.000009801 -0.000015240 -0.000004553 -0.000007861 -0.000000366 0.000016747 0.000001307 0.000003646 -0.000016975 -0.000014668 -0.000001303 0.000003856 0.000010847 -0.000010954 -0.000006044 -0.000003491 -0.000001787 0.000026623 0.000007662 0.000006192 0.000021778 300.2327999999998 AuxInfo=1/0/N:22,23,14,15,20,21,12,13,18,19,7,11,16,8,10,9,24,17,6,1,2,4,3,5/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2/rA:44NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s3s4s7;s2;;s8;s8;s11s12;s11s13;;s2s3s5;s10;s10;s16s18;s16s19;s11;s16;s4s5s6;s7;s7;s1;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000289490 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2327999999998 0 1 AuxInfo=1/0/N:22,23,14,15,20,21,12,13,18,19,7,11,16,8,10,9,24,17,6,1,2,4,3,5/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2/rA:44NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s3s4s7;s2;;s8;s8;s11s12;s11s13;;s2s3s5;s10;s10;s16s18;s16s19;s11;s16;s4s5s6;s7;s7;s1;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5478.inp" -scrdir="/scratch/" chk=000289490-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289490 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000055 0.100438 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.0092808615 280 656 280 85 85 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2327999999998 AuxInfo=1/0/N:22,23,14,15,20,21,12,13,18,19,7,11,16,8,10,9,24,17,6,1,2,4,3,5/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2/rA:44NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s3s4s7;s2;;s8;s8;s11s12;s11s13;;s2s3s5;s10;s10;s16s18;s16s19;s11;s16;s4s5s6;s7;s7;s1;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893824 0.000000 3.575776 2.400702 0.000000 2.982265 4.121206 2.428953 0.000000 5.047590 2.310032 2.442369 2.442373 0.000000 5.156951 4.652858 4.108475 2.345464 2.343082 0.000000 1.459573 4.874390 2.474902 2.463266 4.268704 4.808612 0.000000 1.407448 6.102252 4.011705 3.768099 5.459816 5.730133 2.522582 0.000000 2.513485 3.598960 1.367240 1.360302 2.739361 3.554350 1.529355 3.254297 0.000000 6.468151 1.421283 3.042497 5.211150 3.700773 6.033547 5.392273 6.576657 4.398774 0.000000 4.288769 7.489061 6.001969 6.166710 7.226560 7.678520 5.253889 2.882148 5.679830 7.739836 0.000000 2.483136 5.459982 3.667371 4.217239 5.320143 6.114767 2.975386 1.425164 3.411957 5.714120 2.475089 0.000000 2.445215 7.346428 5.352262 4.743020 6.513652 6.424367 3.808052 1.424299 4.510595 7.877646 2.469542 2.443577 0.000000 3.760975 6.258938 4.823404 5.427671 6.274051 7.086404 4.385227 2.458743 4.718904 6.399883 1.418040 1.410424 2.806519 0.000000 3.738864 7.940741 6.188893 5.838423 7.299552 7.346521 4.984060 2.462725 5.556496 8.370048 1.418888 2.815700 1.409009 2.420681 0.000000 8.400279 4.284802 5.429500 7.813706 6.559237 8.879877 7.341997 8.352920 6.765244 2.865747 9.055359 7.244463 9.645576 7.659542 9.942250 0.000000 4.694889 1.377975 1.378312 2.744778 1.376763 3.567330 3.716452 5.043697 2.311842 2.556290 6.772056 4.653896 6.272298 5.634612 7.015701 5.342114 0.000000 7.867861 2.420869 4.439049 6.494504 4.682106 7.012402 6.812356 7.908243 5.780296 1.420772 8.826916 6.966061 9.169689 7.500251 9.562069 2.463528 3.762398 0.000000 6.004153 2.510531 2.975495 5.389588 4.485116 6.698510 4.906602 6.093642 4.293710 1.420497 7.268859 5.156629 7.445263 5.865985 7.936045 2.476944 3.141928 2.448925 0.000000 8.714706 3.725100 5.440830 7.667823 6.026578 8.367647 7.651287 8.688958 6.807821 2.456958 9.417913 7.629116 9.961256 8.055327 10.271341 1.417682 4.994512 1.409278 2.826059 0.000000 7.090948 3.775023 4.335199 6.762304 5.870863 8.104964 6.030263 7.090404 5.608338 2.444008 7.987349 6.034736 8.413667 6.572095 8.789755 1.419215 4.543065 2.803929 1.409249 2.424855 0.000000 5.808803 8.527732 7.295374 7.571106 8.412807 8.916559 6.744433 4.402318 7.098511 8.680872 1.520191 3.868573 3.866545 2.561796 2.565348 9.750308 7.958381 9.627584 8.231975 10.114406 8.806401 0.000000 9.609511 5.803578 6.841640 9.253109 8.075851 10.391852 8.580330 9.507552 8.146320 4.384631 10.015233 8.341453 10.771184 8.640338 10.985591 1.518915 6.844021 3.860449 3.866471 2.561798 2.558975 10.588922 0.000000 4.281617 3.541501 2.739468 1.384134 1.365956 1.369102 3.711295 4.856998 2.307934 4.851229 6.902493 5.071462 5.781291 6.127005 6.715995 7.651920 2.310289 5.957702 5.391617 7.257981 6.800865 8.189692 9.151066 0.000000 2.087345 5.456823 3.131835 2.777316 4.726351 5.024279 1.105672 3.394984 2.143816 5.997041 6.219651 4.025199 4.527278 5.427973 5.808259 7.918791 4.286387 7.404531 5.512697 8.239985 6.605804 7.725753 9.133463 4.053156 0.000000 2.115484 4.807365 2.505340 3.361288 4.731632 5.669463 1.103133 2.776164 2.145957 5.030319 5.186350 2.792405 4.149033 4.145422 5.152177 6.624032 3.877881 6.434827 4.287727 7.103762 5.253917 6.609214 7.763847 4.453400 1.782218 0.000000 1.019921 6.505133 4.228620 3.018892 5.331766 4.983565 2.115381 2.073309 2.980828 7.219417 4.820386 3.355665 2.608235 4.522565 4.006191 9.295704 5.216667 8.615388 6.862025 9.539395 8.003976 6.319047 10.541760 4.344241 2.342633 2.981181 0.000000 2.748795 4.580646 2.837091 3.967363 4.766268 5.924784 2.658566 2.194378 2.912956 4.713072 3.454303 1.094933 3.445227 2.166920 3.909972 6.210111 3.886829 5.988365 4.079161 6.620722 4.973624 4.728282 7.336542 4.730292 3.727811 2.224578 3.721915 0.000000 2.669292 8.013666 5.930264 4.918810 6.934860 6.499544 4.125876 2.184368 4.898856 8.646426 3.457674 3.441245 1.097824 3.904274 2.174561 10.531531 6.838044 9.971983 8.250760 10.822241 9.273424 4.739108 11.688486 6.022091 4.622941 4.646112 2.409883 4.360153 0.000000 4.641769 6.119259 5.026971 6.024417 6.498065 7.601128 5.024157 3.444133 5.210128 6.064002 2.176944 2.162821 3.904320 1.097913 3.420697 7.021627 5.732004 7.029183 5.503146 7.450087 6.041575 2.766305 7.909518 6.574787 6.092056 4.620038 5.476948 2.470657 5.002112 0.000000 4.608776 8.959202 7.226597 6.679551 8.198682 8.035916 5.940005 3.448506 6.525174 9.430073 2.177949 3.913033 2.165143 3.420521 1.097419 11.012650 8.011961 10.604986 9.025964 11.325996 9.875036 2.772658 12.041446 7.538767 6.689660 6.171783 4.701567 5.007301 2.486533 4.335852 0.000000 6.654516 1.024252 3.263095 4.568254 2.338494 4.576307 5.696727 6.851902 4.310463 2.087632 8.145451 6.253772 8.021676 6.983083 8.584353 4.788591 1.999312 2.539935 3.394616 3.946716 4.531588 9.126344 6.281506 3.698458 6.244674 5.738654 7.182573 5.448926 8.656037 6.833915 9.561200 0.000000 8.418194 2.627833 4.942171 6.722762 4.624067 6.864491 7.398621 8.470108 6.210281 2.185802 9.371046 7.592011 9.680020 8.107267 10.069012 3.452073 3.996555 1.097949 3.446059 2.173028 3.901846 10.147858 4.733872 5.973216 7.976271 7.154956 9.090384 6.676480 10.447028 7.668264 11.078519 2.294381 0.000000 4.987549 2.754105 2.250635 4.662266 4.245110 6.267053 3.873501 5.153118 3.445228 2.169441 6.575539 4.317003 6.538163 5.186454 7.127039 3.469016 2.872121 3.433058 1.090958 3.916957 2.188239 7.660618 4.746440 4.909720 4.488345 3.203597 5.860384 3.224676 7.304155 4.981698 8.222959 3.760702 4.341826 0.000000 9.781484 4.587578 6.473017 8.633252 6.840245 9.160173 8.727856 9.728366 7.836319 3.444204 10.338341 8.645464 10.975649 8.999736 11.236117 2.178318 5.917270 2.167213 3.922557 1.096563 3.424274 10.953466 2.771562 8.124653 9.311807 8.197453 10.595762 7.659541 11.848334 8.341689 12.275328 4.621416 2.487417 5.013408 0.000000 7.061446 4.665174 4.757076 7.159724 6.599954 8.734390 6.048625 7.043425 5.903437 3.431547 7.900640 5.987024 8.348707 6.500044 8.708146 2.176002 5.232391 3.901277 2.161252 3.422120 1.097386 8.705235 2.759412 7.390284 6.587918 5.135441 8.012318 4.956498 9.210131 5.969971 9.786034 5.502685 4.999209 2.506874 4.336317 0.000000 6.291099 9.413415 8.108612 8.115024 9.100636 9.361959 7.377770 4.914580 7.775221 9.657887 2.179418 4.653277 4.077618 3.475496 2.670815 10.829894 8.761965 10.625901 9.248525 11.163762 9.871915 1.104418 11.688361 8.757454 8.302936 7.350541 6.654550 5.606385 4.755651 3.833726 2.417285 9.977600 11.105728 8.641960 12.002632 9.774391 0.000000 6.293230 8.961357 7.728213 8.244889 9.070751 9.742988 7.149521 4.915179 7.623409 8.949768 2.185689 4.252172 4.498538 2.923309 3.276708 9.709203 8.475559 9.863424 8.358101 10.206224 8.771497 1.107315 10.410507 8.917660 8.113383 6.857667 6.889167 5.009851 5.386853 2.891976 3.503549 9.623330 10.469200 7.803467 11.035697 8.552230 1.783273 0.000000 6.312618 8.249544 7.311520 7.687595 8.221236 8.827461 7.123145 4.920632 7.253778 8.399096 2.185393 4.212865 4.539016 2.866436 3.325700 9.463596 7.803141 9.228752 8.082302 9.718585 8.644708 1.106722 10.308947 8.128277 8.161971 6.994281 6.851199 4.938044 5.448840 2.780133 3.583464 8.761487 9.674980 7.636702 10.488919 8.649334 1.784291 1.779856 0.000000 9.852684 6.294528 7.155183 9.561535 8.516626 10.798785 8.747252 9.868452 8.416142 4.894142 10.575725 8.779412 11.172973 9.185665 11.477134 2.181314 7.258318 4.495293 4.236847 3.277523 2.906525 11.227202 1.106768 9.537396 9.187147 7.892502 10.773126 7.747774 12.045290 8.521800 12.546226 6.824777 5.389725 5.009225 3.512238 2.860963 12.322603 11.015504 11.034453 0.000000 10.522743 6.281423 7.605574 9.977638 8.589359 10.929614 9.492232 10.398585 8.944297 4.902085 10.815285 9.212561 11.646183 9.458214 11.821812 2.180025 7.442545 4.075911 4.655902 2.669194 3.475461 11.323754 1.103712 9.748637 10.057677 8.726383 11.439396 8.220035 12.575227 8.686767 12.866826 6.604335 4.754661 5.624261 2.417950 3.828628 12.421067 11.167912 10.959765 1.784043 0.000000 9.590600 6.300675 7.117449 9.535239 8.517700 10.799534 8.681732 9.354473 8.373475 4.897283 9.597336 8.114227 10.549851 8.264637 10.647843 2.181375 7.247914 4.524654 4.210513 3.315228 2.865780 10.055910 1.106266 9.528726 9.306004 7.801555 10.562165 7.174373 11.511269 7.457237 11.675884 6.847821 5.431693 4.968557 3.572894 2.783952 11.160297 9.784330 9.783927 1.778903 1.784730 0.000000 6.113498 4.746394 4.701109 3.273912 2.529870 1.016736 5.719497 6.603848 4.371925 6.165852 8.364107 6.871312 7.286085 7.757324 8.116707 9.030998 3.891830 6.973211 7.014888 8.367725 8.398237 9.520118 10.549828 2.068880 5.961676 6.514716 5.979754 6.636536 7.403164 8.184507 8.791777 4.447601 6.667613 6.728368 9.066899 9.123884 9.974581 10.366082 9.329275 10.999926 10.994566 11.011381 0.000000 5.012758 5.551483 4.676870 2.508328 3.262474 1.016747 4.868173 5.658437 3.854370 6.897000 7.699656 6.266921 6.192513 7.254547 7.184819 9.711792 4.369789 7.943760 7.444723 9.276540 8.853487 8.968804 11.212579 2.061864 4.976722 5.844197 4.643949 6.219431 6.100924 7.892354 7.781831 5.552206 7.845605 6.906898 10.102682 9.406303 9.313929 9.828421 8.969284 11.590015 11.798560 11.582284 1.775151 0.000000 C18H20N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2327999999998 AuxInfo=1/0/N:22,23,14,15,20,21,12,13,18,19,7,11,16,8,10,9,24,17,6,1,2,4,3,5/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2/rA:44NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s3s4s7;s2;;s8;s8;s11s12;s11s13;;s2s3s5;s10;s10;s16s18;s16s19;s11;s16;s4s5s6;s7;s7;s1;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2732068 0.1300697 0.0993042 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= 17020 NPrTT= 87300 LenC2= 13993 LenP2D= 42857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1024.69059838868 -1024.79124187503 -0.100643486358 -1025.06080441399 -0.269562538952 -1025.05891900209 0.001885411899 -1025.10454739829 -0.045628396205 -1025.10777318407 -0.003225785776 -1025.10808330139 -0.000310117324 -1025.10811608905 -0.000032787661 -1025.10812063626 -0.000004547205 -1025.10793265588 0.000187980382 -1025.10793320448 -0.000000548609 -1025.10793310788 0.000000096606 -1025.10793356239 -0.000000454508 -1025.10793357115 -0.000000008759 -1025.10793357210 -0.000000000950 -1025.10793357227 -0.000000000170 -1025.10793357233 -0.000000000065 -1025.10793357 17 1.020066953200e+03 -6.116866420109e+03 2.205682252475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944422. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 6.59D+02 1.19D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.52D+02 2.42D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.98D-01 5.49D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.08D-04 1.20D-03. 93 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.11D-08 1.34D-05. 13 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.75D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.41D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.158 56.414 273.191 5.863 -5.449 178.035 554.978 134.132 497.355 33.628 -16.247 347.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4497.300S 2018-04-13T12:07:21.000+02:00 -14.04505 -14.02798 -14.00341 -14.00068 -14.00061 -13.99934 -10.01725 -10.01571 -9.97936 -9.95320 -9.93463 -9.92991 -9.91059 -9.90792 -9.90405 -9.90011 -9.89577 -9.89014 -9.88885 -9.88585 -9.88423 -9.88406 -9.88127 -9.87662 -0.95369 -0.89407 -0.86398 -0.84281 -0.81607 -0.79487 -0.77010 -0.75113 -0.69942 -0.68721 -0.67426 -0.65798 -0.65063 -0.63696 -0.60205 -0.59426 -0.57914 -0.55628 -0.53878 -0.53402 -0.52776 -0.50954 -0.49756 -0.47629 -0.47016 -0.45610 -0.44465 -0.43498 -0.41717 -0.41541 -0.40305 -0.39677 -0.38830 -0.38093 -0.38051 -0.37219 -0.37112 -0.37000 -0.35968 -0.35533 -0.35432 -0.34167 -0.33651 -0.32290 -0.32074 -0.31714 -0.31103 -0.30570 -0.29811 -0.29416 -0.29074 -0.27709 -0.25345 -0.23974 -0.22460 -0.22090 -0.21722 -0.21453 -0.20586 -0.18534 -0.15285 -0.06903 -0.05136 -0.03559 -0.01921 -0.00917 -0.00047 0.06030 0.06501 0.06532 0.08076 0.08843 0.09879 0.10283 0.10560 0.10651 0.11220 0.11540 0.11825 0.13313 0.13743 0.14389 0.15060 0.15261 0.15531 0.16281 0.16578 0.16713 0.17040 0.17384 0.18070 0.18205 0.18335 0.18803 0.19680 0.19831 0.20037 0.21064 0.22164 0.22612 0.22947 0.23494 0.24469 0.25014 0.25098 0.25842 0.26411 0.27001 0.27143 0.27664 0.28825 0.29042 0.29199 0.30423 0.30812 0.31645 0.32025 0.32650 0.33143 0.33599 0.34160 0.34260 0.34541 0.34814 0.35345 0.35758 0.35868 0.36548 0.37058 0.37402 0.38052 0.38429 0.39130 0.39314 0.40178 0.40420 0.40653 0.41014 0.41087 0.41833 0.42292 0.42467 0.42609 0.43376 0.43794 0.44099 0.44447 0.45508 0.45899 0.46107 0.47483 0.48481 0.49308 0.50049 0.51130 0.51437 0.52102 0.52606 0.54137 0.54721 0.54971 0.57967 0.58568 0.59089 0.60036 0.62903 0.63266 0.63570 0.64697 0.65046 0.65889 0.66476 0.67477 0.67944 0.70269 0.72183 0.73996 0.74232 0.75444 0.76054 0.77191 0.77480 0.79615 0.81512 0.82600 0.85160 0.86399 0.87679 0.87838 0.89740 0.90868 0.91308 0.92208 0.92550 0.93804 0.95670 0.96253 0.97011 0.98766 0.99751 1.01200 1.02815 1.03249 1.05042 1.05620 1.06651 1.07153 1.07943 1.08119 1.10062 1.11119 1.12131 1.13258 1.16797 1.18440 1.20477 1.20713 1.24011 1.26464 1.28484 1.30009 1.30288 1.32760 1.36169 1.38225 1.39031 1.43317 1.47301 1.48497 1.50581 1.52916 1.57370 22.30279 22.31543 22.43341 22.45022 22.47459 22.55356 22.56650 22.57988 22.59669 22.61323 22.62101 22.63292 22.65980 22.67819 22.71012 22.72674 22.78726 22.80735 31.44438 31.47751 31.51085 31.54708 31.55082 31.57025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.381719 -0.411447 -0.129859 -0.094135 -0.134549 -0.582698 -0.542824 0.470378 0.141800 0.447894 0.444283 -0.366131 -0.434057 -0.372107 -0.405632 0.455635 0.036806 -0.451082 -0.330844 -0.406232 -0.358888 -0.813604 -0.810648 0.012089 0.241824 0.242454 0.289971 0.250966 0.213460 0.222524 0.221477 0.327781 0.220986 0.307377 0.230100 0.227776 0.218262 0.225693 0.223731 0.230810 0.221833 0.229757 0.334210 0.336579 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 N N N N N N C C C C C C C C C C C C C C C C C C -0.091748 -0.083666 -0.129859 -0.094135 -0.134549 0.088091 -0.058545 0.470378 0.141800 0.447894 0.444283 -0.115165 -0.220597 -0.149583 -0.184155 0.455635 0.036806 -0.230097 -0.023467 -0.176132 -0.131112 -0.145918 -0.128248 0.012089 0.00000 -4.83433261e-01 1.07434759e+00 -4.48350706e-01 3.20158325e+02 5.64137487e+01 2.73191324e+02 5.86342137e+00 -5.44906318e+00 1.78034812e+02 -38.9151 -9.5573 -5.0861 -1.9720 -0.0011 -0.0006 -0.0004 3.9446 8.8070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.9017 -4.8580 8.1506 21.2333 37.2751 44.2301 46.4922 74.9582 104.2803 132.3544 144.2459 169.6170 186.7768 214.8507 221.2878 248.0396 256.4024 310.0099 332.2208 341.7485 343.5777 356.9058 405.1373 410.4836 411.4710 433.2003 455.8246 497.3610 513.2644 514.7050 533.0183 541.9447 546.0635 552.6671 583.8697 632.1043 638.1209 671.1208 681.8527 713.4111 718.9797 725.7886 732.3406 753.6372 761.7474 806.1851 812.2126 818.1435 821.5992 823.1608 835.4595 856.1833 901.7709 929.8371 938.0052 943.9463 954.8273 978.2319 985.3852 992.7947 994.9218 1002.4923 1009.4609 1035.2792 1044.8542 1046.9655 1076.6187 1108.8783 1126.0983 1136.5112 1192.8142 1195.2974 1211.2759 1221.9701 1226.2689 1234.8817 1279.2016 1289.8505 1300.1609 1318.7400 1326.3042 1347.3801 1369.8113 1371.8879 1396.1031 1398.1075 1410.3311 1414.0159 1419.5054 1439.6427 1458.2991 1468.7817 1470.2541 1470.5011 1476.7240 1488.7165 1495.3939 1507.2685 1523.8706 1529.5584 1551.6601 1586.6584 1595.8129 1619.7070 1628.9762 1636.3156 2967.4498 2974.3606 3009.5903 3042.7151 3051.1561 3073.6883 3075.9271 3082.3759 3104.5284 3109.2495 3112.5432 3121.4127 3130.2624 3138.5370 3150.2352 3188.0072 3517.3327 3554.2499 3564.5200 3713.5720 1.0297 4.9975 1.0356 4.6660 4.1704 3.6734 4.6745 4.6991 4.2680 4.6569 5.8547 4.2103 7.3230 5.6169 3.9556 3.8972 4.0989 3.1462 2.1665 3.0693 3.3745 2.8842 2.4880 2.9633 2.9026 2.5098 3.5284 1.2397 2.5345 2.4749 4.4748 2.5470 1.7697 2.2980 5.4659 6.7847 6.7844 2.1504 3.5046 2.8564 2.9517 3.8191 3.0251 5.3573 4.7914 5.6526 1.6268 4.8728 1.3521 1.5246 5.8424 1.2889 11.6672 1.3201 2.9010 1.3558 1.3540 1.9460 1.4604 1.9522 1.3437 2.8710 2.9439 3.7446 1.5113 1.5396 2.3526 2.8465 1.3149 1.4617 1.1171 1.1230 2.3482 2.5478 2.7380 1.7597 2.6623 2.2296 2.0683 1.4541 1.7713 1.5558 3.4037 5.2664 1.2329 1.2439 3.9253 3.3135 3.2329 3.2735 1.1527 1.2319 1.0459 1.0549 1.1470 1.3501 4.1351 2.7748 3.1394 2.9764 2.8921 4.8040 3.4822 2.1036 6.2648 6.2960 1.0371 1.0373 1.0609 1.0976 1.0975 1.0983 1.1017 1.0985 1.0865 1.0877 1.0888 1.0908 1.0963 1.0960 1.0947 1.0942 1.0749 1.0443 1.0763 1.1058 0.0009 0.0001 0.0000 0.0012 0.0034 0.0042 0.0060 0.0156 0.0273 0.0481 0.0718 0.0714 0.1505 0.1528 0.1141 0.1413 0.1588 0.1782 0.1409 0.2112 0.2347 0.2165 0.2406 0.2942 0.2895 0.2775 0.4319 0.1807 0.3934 0.3863 0.7490 0.4408 0.3109 0.4136 1.0978 1.5972 1.6277 0.5706 0.9600 0.8566 0.8990 1.1853 0.9559 1.7927 1.6381 2.1646 0.6323 1.9217 0.5377 0.6087 2.4026 0.5567 5.5899 0.6724 1.5039 0.7118 0.7273 1.0972 0.8355 1.1337 0.7837 1.7000 1.7675 2.3647 0.9721 0.9943 1.6066 2.0622 0.9824 1.1124 0.9365 0.9453 2.0299 2.2415 2.4258 1.5810 2.5667 2.1855 2.0599 1.4900 1.8358 1.6641 3.7629 5.8399 1.4159 1.4326 4.6001 3.9034 3.8381 3.9974 1.4443 1.5658 1.3320 1.3439 1.4737 1.7629 5.4481 3.7142 4.2953 4.1027 4.1026 7.1255 5.2247 3.2516 9.7946 9.9322 5.3806 5.4070 5.6613 5.9873 6.0200 6.1133 6.1416 6.1490 6.1700 6.1953 6.2151 6.2616 6.3291 6.3610 6.4006 6.5521 7.8350 7.7728 8.0570 8.9847 0.2988 0.0034 0.4079 0.3358 0.2887 0.9219 0.8560 0.2338 1.7609 0.0540 1.9253 1.9071 0.2898 4.7003 2.0526 4.0726 1.6123 0.9271 17.3697 4.2755 0.6414 7.1660 69.0816 0.2407 7.5496 58.8943 10.5509 256.3233 16.2711 57.3206 23.4302 3.3610 14.9661 11.5353 7.7371 2.4612 3.1924 18.6338 32.4380 1.3563 0.4881 2.8065 9.5513 17.6381 5.9351 9.5787 57.5938 6.9914 24.0277 75.0589 1.0036 18.6151 11.3597 1.9833 1.9039 4.1591 0.2834 1.7372 1.4594 3.8309 4.2719 0.5921 3.4203 1.7535 10.2231 11.2874 4.3289 10.1506 10.5863 24.1116 1.9801 5.2015 7.6483 2.4642 0.9596 21.2106 20.7577 80.0500 9.1727 17.7907 7.4968 17.9045 52.3101 17.4172 3.0233 8.0392 56.2184 152.0308 15.1307 32.8888 12.6175 44.4378 12.3714 12.5858 3.0023 11.4443 977.9849 177.6530 244.9887 391.3666 743.7990 6.6935 254.3211 250.0684 3.5006 86.0318 63.5057 52.2434 33.0643 27.1469 22.1267 21.1555 9.8531 21.4454 17.8958 18.6516 21.5101 20.9204 35.9660 23.2607 7.5133 13.4219 34.4698 132.6279 22.6812 47.5046 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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