Gaussian 09 GINC-KIMIK2034 CBGUSER 000200132 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.24830639999976 0 1 AuxInfo=1/0/N:24,27,18,21,26,25,20,19,16,17,22,23,12,10,11,15,14,13,9,8,7,1,2,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:37FFNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3s6;s3s5;s7;s8;s9;s4s11;s5s10;s6s12;s10;s11;s12;s13;s14;s15;s1s16;s2s17;s18;s19s23;s20s22;s21s24;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1480.inp" -scrdir="/scratch/" chk=000200132.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 000200132 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 19 19 14 14 14 14 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 18.9984033 18.9984033 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 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 1 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 27 22 23 7 8 9 7 13 9 14 8 15 10 11 12 14 16 13 17 15 18 19 20 21 22 28 23 29 24 30 25 31 26 32 27 33 26 25 27 34 35 36 37 1.3349 1.3347 1.4474 1.4481 1.4497 1.312 1.4094 1.3129 1.4088 1.3113 1.4109 1.4708 1.4713 1.4665 1.4173 1.4095 1.4173 1.4091 1.4182 1.4112 1.4164 1.4168 1.412 1.3887 1.0956 1.3891 1.0958 1.389 1.0948 1.3859 1.0929 1.3855 1.0927 1.3883 1.0911 1.4087 1.4085 1.4076 1.0895 1.0917 1.0916 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 9 8 3 3 4 3 3 6 3 3 5 7 7 14 8 8 13 9 9 15 4 4 11 5 5 10 6 6 12 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 15 15 27 1 1 16 2 2 17 18 18 27 19 19 23 20 20 22 21 21 24 3 3 3 4 5 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 27 27 27 8 9 9 13 14 15 4 10 10 6 11 11 5 12 12 14 16 16 13 17 17 15 18 18 11 19 19 10 20 20 12 21 21 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 27 33 33 16 26 26 17 25 25 27 34 34 23 35 35 22 36 36 24 37 37 119.9973 120.0976 119.9051 120.6483 120.7545 120.751 122.3216 116.1767 121.5017 122.3062 116.1535 121.5403 122.0807 116.1742 121.7451 119.2864 120.9256 119.7881 119.3221 120.9054 119.7725 119.5675 121.2264 119.2061 121.5572 117.9096 120.5331 121.6042 117.9101 120.4857 121.296 118.3567 120.3473 117.9128 120.0698 122.0175 117.9042 120.0661 122.0297 120.0131 119.2458 120.7411 119.8137 118.9496 121.2367 119.8437 118.9164 121.2398 119.2898 119.1775 121.5327 118.5484 118.0236 123.428 118.5316 118.0303 123.4381 120.4259 119.9923 119.5818 118.5383 120.8063 120.6554 118.5418 120.8226 120.6356 120.7178 119.8251 119.457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 13 13 7 7 14 14 9 9 15 15 8 8 3 3 4 4 3 3 6 6 3 3 5 5 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 9 9 18 18 9 9 15 15 4 4 11 11 5 5 10 10 6 6 12 12 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 16 16 2 2 17 17 18 18 34 34 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 7 7 13 13 9 9 14 14 8 8 15 15 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 25 25 25 25 27 27 27 27 4 10 4 10 6 11 6 11 5 12 5 12 3 10 11 19 3 12 10 20 3 11 12 21 14 16 14 16 13 17 13 17 15 18 15 18 5 20 5 20 22 28 22 28 4 19 4 19 23 29 23 29 6 21 6 21 24 30 24 30 25 31 25 31 26 32 26 32 27 33 27 33 1 26 1 26 2 25 2 25 27 34 27 34 23 35 23 35 22 36 22 36 24 37 24 37 20 36 20 36 19 35 19 35 21 37 21 37 0.0023 179.9994 179.9966 -0.0063 -179.9978 -0.0053 0.0079 -179.9996 0.0094 -179.9957 -179.9963 -0.0014 0.0024 -179.9945 -0.0039 179.995 -0.0066 179.9988 0.0012 -179.9957 -0.0064 -179.9985 -0.0016 179.9999 0.0012 179.9967 179.9983 -0.0062 0.0039 -179.9938 179.9964 -0.0012 -0.006 179.9949 179.9889 -0.0102 0.0015 179.9983 -179.994 0.0028 -179.9973 -0.0011 -0.0019 179.9943 0.0006 -179.9983 179.9982 -0.0006 179.9973 -0.0016 -0.0004 -179.9993 0.0079 -179.9937 -179.993 0.0054 179.9945 -0.0026 -0.0045 179.9984 -179.9991 0.0011 -0.0002 -180.0 179.9938 -0.0018 -0.0032 -179.9988 179.996 -0.0071 -0.0025 179.9944 179.9906 0.0013 -0.0055 -179.9947 179.9993 0.0022 -0.0018 -179.9989 0.0008 -179.9986 179.9978 -0.0015 0.0019 179.9997 -179.9983 -0.0005 0.0026 -179.9959 179.998 -0.0004 -0.0013 179.9976 -179.9981 0.0007 -179.991 0.0075 -0.0017 179.9968 179.9999 0.002 -0.003 179.9992 0.0022 -179.9967 -179.9985 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 16653 NPrTT= 88168 LenC2= 13904 LenP2D= 44347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.09D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01108 0.01302 0.01311 0.01414 0.01577 0.01585 0.01660 0.01673 0.01674 0.01684 0.01839 0.01840 0.01841 0.01983 0.01989 0.02023 0.02029 0.02037 0.02041 0.02043 0.02044 0.02091 0.02092 0.02093 0.02110 0.02113 0.02114 0.02127 0.02130 0.02131 0.02167 0.02177 0.02182 0.02197 0.15854 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16098 0.18643 0.22005 0.22439 0.22524 0.22594 0.23533 0.24461 0.24620 0.24649 0.24984 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25012 0.25046 0.25334 0.31734 0.34144 0.34171 0.34263 0.34463 0.34493 0.34531 0.34571 0.34620 0.34632 0.34684 0.34707 0.34872 0.34967 0.36939 0.37008 0.37867 0.39303 0.39326 0.40635 0.40870 0.40988 0.41111 0.42924 0.42974 0.43249 0.43402 0.43443 0.43860 0.43883 0.44336 0.45183 0.46302 0.46423 0.47012 0.47325 0.47449 0.50339 0.58382 0.61717 0.61926 0.63142 RFO step: Lambda=-1.99727728D-06. 1 2 0.00053965 0.00000028 0.00000018 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.65910 2.65862 2.71973 2.72121 2.72422 2.50461 2.64390 2.50550 2.64308 2.50222 2.64718 2.76849 2.77056 2.76818 2.70667 2.67940 2.70601 2.67854 2.70486 2.68264 2.68908 2.68951 2.68552 2.63830 2.06477 2.63891 2.06488 2.65571 2.06659 2.65139 2.06595 2.65118 2.06585 2.65498 2.06729 2.67406 2.67378 2.69004 2.06916 2.06680 2.06686 2.06990 2.09456 2.09701 2.09162 2.08355 2.08554 2.08452 2.15225 2.02669 2.10424 2.15312 2.02590 2.10417 2.14715 2.02799 2.10804 2.08229 2.09909 2.10181 2.08382 2.09807 2.10130 2.08413 2.10572 2.09334 2.12629 2.07299 2.08390 2.12768 2.07263 2.08287 2.12499 2.07268 2.08552 2.06111 2.09156 2.13052 2.06118 2.09065 2.13136 2.09424 2.06213 2.12682 2.10324 2.06164 2.11831 2.10374 2.06116 2.11829 2.09561 2.05989 2.12769 2.07416 2.05987 2.14916 2.07376 2.06009 2.14934 2.09697 2.09348 2.09274 2.06742 2.12599 2.08978 2.06769 2.12623 2.08927 2.10071 2.09128 2.09120 0.00001 3.14159 -3.14157 0.00001 -3.14156 -0.00001 0.00002 3.14157 -0.00001 3.14156 -3.14159 -0.00002 -0.00001 -3.14159 0.00001 -3.14158 0.00001 -3.14156 0.00000 -3.14159 -0.00001 -3.14157 0.00002 -3.14158 -0.00001 -3.14158 3.14158 0.00000 0.00001 -3.14159 3.14156 -0.00003 0.00002 -3.14157 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00002 3.14159 -0.00001 0.00001 -3.14158 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 -0.00002 3.14157 3.14157 -0.00002 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14158 3.14158 0.00000 -0.00001 -3.14159 3.14158 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 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00006 0.00005 0.00002 0.00005 0.00003 -0.00020 0.00008 -0.00026 0.00004 -0.00016 0.00009 -0.00009 -0.00005 -0.00015 -0.00012 0.00007 -0.00015 0.00009 -0.00007 -0.00007 0.00000 -0.00001 -0.00002 -0.00018 -0.00003 -0.00016 -0.00004 -0.00020 0.00003 -0.00006 0.00000 -0.00006 0.00000 -0.00017 -0.00004 -0.00006 -0.00008 -0.00006 -0.00004 -0.00007 -0.00007 -0.00001 -0.00003 0.00000 0.00004 0.00012 0.00008 0.00012 -0.00009 0.00005 0.00004 -0.00015 0.00008 0.00007 -0.00007 0.00006 0.00001 -0.00008 0.00011 -0.00003 -0.00007 0.00013 -0.00006 -0.00006 0.00009 -0.00003 0.00000 -0.00015 0.00016 0.00003 -0.00018 0.00015 0.00000 -0.00004 0.00005 -0.00017 0.00009 0.00009 -0.00016 0.00008 0.00008 0.00000 0.00007 -0.00007 -0.00009 0.00003 0.00006 -0.00010 0.00003 0.00007 -0.00009 0.00010 -0.00001 -0.00014 -0.00012 0.00026 -0.00014 -0.00013 0.00026 0.00002 0.00001 -0.00003 -0.00011 0.00001 0.00010 -0.00010 0.00001 0.00010 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00030 -0.00013 -0.00016 0.00038 -0.00022 -0.00015 0.00025 -0.00010 -0.00006 -0.00065 0.00070 0.00012 -0.00078 0.00066 -0.00007 -0.00023 0.00031 -0.00051 0.00031 0.00020 -0.00045 0.00030 0.00015 -0.00003 0.00047 -0.00044 -0.00043 0.00007 0.00037 -0.00046 0.00007 0.00040 -0.00040 0.00053 -0.00013 -0.00036 -0.00031 0.00067 -0.00035 -0.00032 0.00067 0.00002 0.00012 -0.00014 -0.00027 -0.00014 0.00041 -0.00022 -0.00017 0.00038 0.00021 0.00005 -0.00026 -0.00002 0.00001 -0.00004 -0.00001 -0.00007 0.00002 -0.00005 0.00004 0.00000 0.00006 -0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00004 -0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00006 0.00007 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00054 0.00052 0.00003 0.00010 0.00001 -0.00025 0.00012 -0.00036 0.00004 -0.00018 0.00017 -0.00028 -0.00018 -0.00045 -0.00023 0.00021 -0.00030 0.00026 -0.00012 -0.00014 0.00003 0.00001 0.00001 -0.00044 -0.00011 -0.00041 -0.00014 -0.00043 0.00008 -0.00009 0.00000 -0.00010 0.00001 -0.00036 -0.00012 -0.00018 -0.00022 -0.00013 -0.00012 -0.00023 -0.00024 -0.00002 -0.00013 -0.00001 0.00014 0.00044 0.00026 0.00046 -0.00038 0.00030 0.00008 -0.00063 0.00043 0.00020 -0.00033 0.00033 0.00000 -0.00035 0.00044 -0.00009 -0.00033 0.00051 -0.00018 -0.00030 0.00038 -0.00007 -0.00002 -0.00065 0.00068 0.00013 -0.00076 0.00063 -0.00001 -0.00017 0.00019 -0.00088 0.00042 0.00046 -0.00082 0.00041 0.00041 -0.00003 0.00039 -0.00036 -0.00036 0.00005 0.00031 -0.00039 0.00005 0.00034 -0.00035 0.00053 -0.00018 -0.00066 -0.00061 0.00127 -0.00066 -0.00061 0.00127 0.00002 0.00011 -0.00013 -0.00059 0.00003 0.00056 -0.00055 0.00001 0.00054 0.00025 -0.00001 -0.00024 -0.00001 0.00002 -0.00003 -0.00001 -0.00007 0.00002 -0.00004 0.00004 0.00000 0.00006 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00001 0.00003 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00006 0.00006 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 2.65963 2.65914 2.71975 2.72130 2.72423 2.50436 2.64402 2.50515 2.64312 2.50204 2.64735 2.76820 2.77039 2.76773 2.70644 2.67960 2.70571 2.67879 2.70474 2.68249 2.68911 2.68951 2.68553 2.63786 2.06465 2.63850 2.06475 2.65528 2.06667 2.65130 2.06595 2.65108 2.06586 2.65461 2.06717 2.67388 2.67356 2.68991 2.06903 2.06657 2.06662 2.06988 2.09443 2.09699 2.09176 2.08399 2.08580 2.08498 2.15187 2.02700 2.10432 2.15250 2.02632 2.10436 2.14683 2.02832 2.10804 2.08194 2.09953 2.10172 2.08349 2.09858 2.10112 2.08383 2.10610 2.09326 2.12627 2.07234 2.08457 2.12781 2.07187 2.08350 2.12498 2.07250 2.08570 2.06023 2.09197 2.13098 2.06036 2.09106 2.13177 2.09421 2.06253 2.12645 2.10288 2.06169 2.11862 2.10335 2.06121 2.11863 2.09526 2.06041 2.12751 2.07350 2.05926 2.15043 2.07310 2.05948 2.15061 2.09699 2.09359 2.09261 2.06682 2.12601 2.09035 2.06714 2.12624 2.08981 2.10096 2.09126 2.09097 -0.00001 -3.14158 3.14158 0.00001 3.14156 0.00001 -0.00003 -3.14157 -0.00002 -3.14157 3.14157 0.00001 0.00000 3.14157 0.00000 -3.14159 0.00001 3.14157 0.00000 3.14159 0.00002 3.14157 0.00000 3.14158 0.00000 3.14159 -3.14157 0.00002 -0.00001 3.14158 -3.14156 0.00003 0.00000 3.14159 -3.14156 0.00003 -0.00001 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 -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 0.00000 -3.14159 -3.14158 0.00000 0.00001 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 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000070 0.002307 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951417e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 27 22 23 7 8 9 7 13 9 14 8 15 10 11 12 14 16 13 17 15 18 19 20 21 22 28 23 29 24 30 25 31 26 32 27 33 26 25 27 34 35 36 37 1.4071 1.4069 1.4392 1.44 1.4416 1.3254 1.3991 1.3259 1.3987 1.3241 1.4008 1.465 1.4661 1.4649 1.4323 1.4179 1.432 1.4174 1.4313 1.4196 1.423 1.4232 1.4211 1.3961 1.0926 1.3965 1.0927 1.4053 1.0936 1.4031 1.0933 1.4029 1.0932 1.405 1.094 1.4151 1.4149 1.4235 1.0949 1.0937 1.0937 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 8 7 9 8 3 3 4 3 3 6 3 3 5 7 7 14 8 8 13 9 9 15 4 4 11 5 5 10 6 6 12 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 15 15 27 1 1 16 2 2 17 18 18 27 19 19 23 20 20 22 21 21 24 3 3 3 4 5 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 27 27 27 8 9 9 13 14 15 4 10 10 6 11 11 5 12 12 14 16 16 13 17 17 15 18 18 11 19 19 10 20 20 12 21 21 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 27 33 33 16 26 26 17 25 25 27 34 34 23 35 35 22 36 36 24 37 37 120.0096 120.1497 119.8407 119.3785 119.4928 119.4339 123.3149 116.121 120.5641 123.365 116.0752 120.5598 123.0229 116.1953 120.7818 119.3064 120.2689 120.4247 119.394 120.2104 120.3956 119.4119 120.6487 119.9394 121.8277 118.7738 119.3985 121.9073 118.7531 119.3396 121.7532 118.7555 119.4912 118.0929 119.8373 122.0698 118.0969 119.7854 122.1177 119.9909 118.1515 121.8576 120.5069 118.1231 121.37 120.5354 118.0955 121.3691 120.0694 118.0229 121.9077 118.8406 118.0217 123.1377 118.8176 118.0345 123.1479 120.1474 119.9476 119.905 118.4542 121.81 119.7358 118.4697 121.824 119.7063 120.3617 119.8213 119.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 9 9 7 7 9 9 7 7 8 8 13 13 7 7 14 14 9 9 15 15 8 8 3 3 4 4 3 3 6 6 3 3 5 5 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 9 9 18 18 9 9 15 15 4 4 11 11 5 5 10 10 6 6 12 12 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 16 16 2 2 17 17 18 18 34 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 7 7 13 13 9 9 14 14 8 8 15 15 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 25 25 25 25 27 27 27 4 10 4 10 6 11 6 11 5 12 5 12 3 10 11 19 3 12 10 20 3 11 12 21 14 16 14 16 13 17 13 17 15 18 15 18 5 20 5 20 22 28 22 28 4 19 4 19 23 29 23 29 6 21 6 21 24 30 24 30 25 31 25 31 26 32 26 32 27 33 27 33 1 26 1 26 2 25 2 25 27 34 27 34 23 35 23 35 22 36 22 36 24 37 24 37 20 36 20 36 19 35 19 35 21 37 21 0.0003 -180.0002 180.0012 0.0007 180.0019 -0.0003 0.001 -180.0012 -0.0007 -180.0021 180.0002 -0.0012 -0.0004 180.0002 0.0005 -179.9995 0.0004 180.0019 -0.0001 180.0002 -0.0008 180.0016 0.0009 180.0007 -0.0004 180.0004 -180.0009 -0.0001 0.0005 180.0002 -180.0017 -0.002 0.0013 180.0014 -180.0001 0.0 0.0001 179.9998 -180.0007 -0.0011 -180.0003 -0.0004 0.0006 180.0005 -0.0006 -180.0005 -180.0003 -0.0003 180.0006 0.0002 0.0003 -180.0001 -0.0012 179.999 179.9988 -0.0011 -179.9994 0.0005 0.0006 180.0006 180.0 0.0001 0.0 180.0 -179.9996 0.0002 0.0008 180.0006 -179.9992 0.0009 0.0007 -179.9993 -180.0005 0.0002 -0.0004 180.0003 -180.0004 -0.0002 0.0 180.0003 0.0002 -180.0 -179.9997 0.0001 0.0002 -179.9998 180.0002 0.0002 0.0 -180.0 180.0002 0.0002 0.0001 -180.0001 180.0001 -0.0001 180.0002 0.0002 -0.0006 -180.0005 180.0002 0.0002 -0.0001 179.9999 -0.0006 179.9997 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.24830639999976 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4.898463 2.424226 2.805141 1.466119 3.800150 4.269284 0.000000 7.832212 7.527942 2.467462 4.901193 2.427263 2.474162 3.801358 2.805520 1.464857 4.273021 4.270773 0.000000 6.497043 4.206419 2.802271 1.399091 5.057561 3.712090 2.352337 2.502171 4.242707 3.708506 1.431960 5.098426 0.000000 4.207686 8.777867 2.800081 3.712032 1.398659 5.056264 2.500400 4.238773 2.353732 1.432308 5.095404 3.710849 4.852172 0.000000 8.781868 6.496623 2.804525 5.059901 3.714047 1.400830 4.242438 2.353434 2.500781 5.099048 3.710661 1.431349 4.855076 4.853890 0.000000 2.413395 8.459134 3.774818 2.854890 3.762658 6.182010 2.500147 4.989812 4.225914 1.417877 5.160468 5.690331 4.253947 2.473608 6.490506 0.000000 8.876623 2.413170 3.775051 3.761519 6.181324 2.853821 4.221522 2.499980 4.989679 5.686148 1.417421 5.160396 2.472551 6.486240 4.254604 6.538120 0.000000 8.473372 8.874652 3.782109 6.190334 2.868239 3.760337 4.998681 4.223715 2.506230 5.173118 5.689517 1.419591 6.493295 4.266880 2.468239 6.551546 6.537876 0.000000 7.083361 3.696007 4.225146 2.428796 6.443283 4.888141 3.639632 3.802486 5.665122 4.852692 2.464947 6.493789 1.423002 6.116802 6.137757 5.088022 2.847706 7.897981 0.000000 3.696270 10.154762 4.223186 4.888028 2.428360 6.442256 3.800704 5.661391 3.640661 2.464701 6.491049 4.855125 6.135043 1.423227 6.118506 2.847747 7.891545 5.101965 7.316779 0.000000 10.157424 7.079868 4.225490 6.443207 4.890089 2.428433 5.662874 3.638243 3.799960 6.493216 4.852136 2.463958 6.116845 6.136226 1.421118 7.894185 5.085974 2.839454 7.316514 7.318410 0.000000 1.407133 9.853914 4.876630 4.248901 4.199024 7.310515 3.761914 6.199099 5.002999 2.413272 6.506833 6.439365 5.647896 2.800648 7.430177 1.396126 7.900064 7.066827 6.465613 2.421431 8.789803 0.000000 9.257926 1.406882 4.877580 4.198452 7.310472 4.248194 4.999675 3.762489 6.200140 6.435779 2.413207 6.507459 2.799626 7.426795 5.648950 7.052837 1.396450 7.900931 2.421201 8.787574 6.463675 8.447348 0.000000 9.878436 9.293626 4.912997 7.346741 4.272820 4.237097 6.233144 5.037202 3.790463 6.536876 6.474648 2.446362 7.465797 5.671453 2.836526 7.929528 7.090352 1.405342 8.826729 6.483167 2.453990 8.471750 8.485275 0.000000 8.486300 2.419181 5.094123 3.717377 7.457345 5.115283 4.805048 4.304466 6.516908 6.123806 2.838438 7.107736 2.453684 7.305366 6.481216 6.466292 2.472410 8.527007 1.403055 8.572160 7.476315 7.851447 1.414901 9.287629 0.000000 2.419363 10.648203 5.092362 5.115479 3.717084 7.456556 4.303031 6.514158 4.806820 2.838116 7.105839 6.126453 6.479202 2.454132 7.307506 2.472137 8.523122 6.480139 7.477440 1.402945 8.573800 1.415051 9.248597 7.869995 8.822043 0.000000 10.643522 8.484782 5.089227 7.453301 5.109522 3.715797 6.510074 4.800926 4.294655 7.101440 6.121678 2.829867 7.303005 6.472815 2.448319 8.519161 6.464643 2.451691 8.570177 7.470955 1.404954 9.243512 7.850175 1.423510 8.820563 8.815703 0.000000 2.672680 7.980557 4.140907 2.528662 4.648826 6.419472 2.718561 5.139686 4.888702 2.178485 4.994471 6.326370 3.856319 3.461785 6.941149 1.092628 6.285383 7.325833 4.421931 3.940369 8.361909 2.182402 6.591804 8.667687 5.824518 3.466538 9.124124 0.000000 9.696400 2.673246 4.139763 4.647109 6.417438 2.526109 4.883215 2.716688 5.137186 6.321326 2.177566 4.992215 3.460551 6.935556 3.854881 7.312488 1.092689 6.281149 3.940386 8.358361 4.418135 8.634934 2.183242 6.626547 3.467114 9.126617 5.822397 7.171338 0.000000 7.971961 9.679883 4.123649 6.403444 2.515577 4.632538 5.123071 4.866804 2.698580 4.981622 6.305821 2.162426 6.921474 3.844758 3.447050 6.273972 7.296291 1.093591 8.344045 4.415170 3.932718 6.582667 8.619184 2.189355 9.111655 5.817541 3.455600 7.159467 7.154114 0.000000 6.566648 4.596126 4.828318 2.624906 6.834732 5.838607 3.946765 4.664949 6.233312 4.917834 3.444994 7.220189 2.164889 6.289620 7.018381 4.839993 3.940641 8.592763 1.093251 7.350890 8.259708 6.150393 3.426962 9.614611 2.181912 7.303818 9.465518 3.995312 5.033263 8.931785 0.000000 4.596200 10.912586 4.826191 5.838332 2.623963 6.833366 4.663003 6.228759 3.946483 3.444728 7.216895 4.919541 7.015336 2.164743 6.290457 3.940636 8.584637 4.853513 8.259599 1.093200 7.352300 3.427105 9.575705 6.161662 9.467659 2.181760 7.296709 5.033205 8.945335 3.992127 8.361650 0.000000 10.913463 6.559372 4.826708 6.831621 5.839552 2.622149 6.228219 3.942832 4.661522 7.217171 4.914056 3.443736 6.286172 7.015232 2.162672 8.585267 4.834493 3.933105 7.346936 8.260215 1.093961 9.576215 6.144708 3.457882 7.298821 9.468039 2.189836 8.946644 3.988285 5.026124 8.358056 8.362493 0.000000 10.484504 10.378023 5.895962 8.324007 4.933941 5.331947 7.159943 6.111659 4.673846 7.319320 7.557149 3.439288 8.514535 6.314307 3.931454 8.677034 8.184993 2.170309 9.888699 6.943255 3.442643 9.087728 9.580083 1.094950 10.376192 8.345988 2.186204 9.483403 7.707938 2.529236 10.652136 6.461424 4.363102 0.000000 9.100079 2.634861 6.164854 4.612851 8.502479 6.179716 5.783332 5.397729 7.594462 7.037222 3.931616 8.201375 3.456346 8.277746 7.555998 7.235746 3.448663 9.620594 2.186882 9.500094 8.512899 8.594832 2.175599 10.370604 1.093701 9.651405 9.871608 6.486815 4.353086 10.201436 2.548659 10.430435 8.278277 11.460735 0.000000 2.634389 11.733097 6.163124 6.179937 4.612527 8.501704 5.396328 7.591630 5.784837 3.931320 8.199516 7.039775 7.554074 3.456843 8.279730 3.448210 9.616768 7.249715 8.514170 2.186956 9.501812 2.175443 10.331635 8.609967 9.872946 1.093734 9.644874 4.352137 10.216412 6.482112 8.283490 2.548752 10.431058 8.984621 10.676736 0.000000 11.733445 9.073215 6.155166 8.490625 6.181899 4.595143 7.583599 5.766925 5.389994 8.196618 7.019369 3.925193 8.262410 7.554390 3.440612 9.614381 7.213066 3.440896 9.482777 8.518389 2.168929 10.331954 8.571558 2.185578 9.630543 9.876122 1.095342 10.212537 6.460908 4.361522 10.414667 8.290789 2.527973 2.514050 10.655085 10.681868 0.000000 0.2133729 0.1640331 0.0927389 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= 278 278 281 281 281 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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= 16653 NPrTT= 88168 LenC2= 13880 LenP2D= 44247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.20D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 281 281 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1223.08120412335 -1222.86423079284 0.216973330506 -1223.35061749675 -0.486386703905 -1223.40149183977 -0.050874343016 -1223.43700248757 -0.035510647800 -1223.44060470824 -0.003602220671 -1223.44099635544 -0.000391647202 -1223.44100871400 -0.000012358557 -1223.44102094845 -0.000012234452 -1223.44125719237 -0.000236243919 -1223.44125710440 0.000000087963 -1223.44125753441 -0.000000430002 -1223.44125773162 -0.000000197215 -1223.44125776943 -0.000000037809 -1223.44125777087 -0.000000001436 -1223.44125777102 -0.000000000151 -1223.44125777098 0.000000000041 -1223.44125777102 -0.000000000044 -1223.44125777 18 1.218451195963e+03 -7.301435738133e+03 2.636530624020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 939524096 MDV= 49019583 LenX= 49019583 LenY= 48935042 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91590624e-01 7.36559246e-01 -2.56397106e-05 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 9 9 7 7 7 7 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 0.035234542 -0.044666487 0.000003794 -0.056258412 -0.008177629 -0.000002584 0.000051815 -0.000668320 0.000011682 -0.004682574 -0.012057585 -0.000001659 0.012013943 0.001948286 0.000003521 -0.008895335 0.009941939 0.000001605 -0.001119891 0.012362201 -0.000005470 0.011474313 -0.004338740 -0.000012395 -0.008233449 -0.008506149 -0.000008684 -0.008465527 -0.003063350 0.000005361 0.001765758 0.008686774 0.000000222 0.005478325 -0.003774313 0.000003270 0.019438381 -0.001251004 0.000001388 -0.008402284 0.017262436 -0.000001288 -0.007746232 -0.016918717 0.000002657 -0.007635627 -0.004470929 -0.000001288 -0.000202476 0.008793774 -0.000000883 0.014202108 -0.003255769 -0.000003397 0.009760415 -0.001395020 0.000002339 -0.004081878 0.009280706 0.000000905 -0.006362555 -0.005762766 -0.000003999 -0.022523368 0.030305230 0.000005668 0.037436077 0.004540896 0.000006751 0.002554789 0.010545898 0.000002185 -0.004666981 -0.006408581 -0.000004054 0.007903492 -0.001154013 -0.000005090 -0.006921889 0.012046857 -0.000002511 0.000980463 0.001655076 -0.000001958 0.001064958 -0.001729952 -0.000000020 -0.000430902 -0.002285884 -0.000000151 0.001248637 0.001172476 0.000000300 -0.001602653 0.000605234 -0.000000752 -0.001151574 -0.001996853 0.000002960 0.001716795 0.003288983 0.000000414 -0.002888014 -0.000208907 0.000000302 0.001694974 -0.002390120 -0.000000203 -0.001748164 0.002044320 0.000001061 0.056258412 0.010694120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.45217414529 -1223.45220585686 -0.000031711561 -1223.45220840749 -0.000002550634 -1223.45222560467 -0.000017197182 -1223.45222681422 -0.000001209553 -1223.45222685288 -0.000000038655 -1223.45222687720 -0.000000024323 -1223.45222687759 -0.000000000387 -1223.45222687768 -0.000000000088 -1223.45222687769 -0.000000000009 -1223.45222688 10 1.217707799182e+03 -7.280869034347e+03 2.626616706283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 939524096 MDV= 49019583 LenX= 49019583 LenY= 48935042 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= 42195 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.284190 -24.283994 -14.107844 -14.017062 -14.015473 -14.015324 -10.016395 -10.015824 -10.014761 -10.005843 -10.005495 -9.969033 -9.968667 -9.964824 -9.951081 -9.950828 -9.942260 -9.938147 -9.938050 -9.932738 -9.932693 -9.932666 -9.932416 -9.928680 -9.925281 -9.924661 -9.922362 -1.113164 -1.112898 -0.972563 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0.51495 0.24929 0.50863 0.22763 0.50871 0.22802 0.51487 0.24851 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 F F N N N N 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 -0.197802 -0.197246 -0.353052 -0.033727 -0.031887 -0.037834 0.082719 0.077426 0.079586 0.191236 0.190416 0.149441 0.077300 0.074698 0.087427 -0.498684 -0.498179 -0.336247 -0.327439 -0.328961 -0.359160 0.338094 0.338957 -0.244416 -0.358915 -0.359394 -0.209906 0.303046 0.304102 0.279027 0.268507 0.267609 0.263858 0.235767 0.263736 0.263271 0.236622 0.00000 2.21040212e-01 9.35931619e-01 -8.06238840e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5618 2.3789 0.0000 2.4443 -158.7881 -134.2146 -156.8445 3.9398 0.0001 -0.0002 -8.8391 15.7345 -6.8954 3.9398 0.0001 -0.0002 86.0766 48.1981 -0.0248 -63.6140 91.2198 -0.0090 0.2101 -12.9634 -0.0088 -0.0015 -7510.8521 -5219.1528 -164.1218 37.6115 0.0505 76.3540 0.0000 0.0428 0.0108 -2324.5902 -1296.4344 -1152.0303 0.0072 0.0120 2.6645 0 -1223.4522269 6.863E-9 1.349E-4 -6.5716213,11.6981949,-5.1265736,2.9291656,0.0000628,-0.0001655 C01 [X(C21H10F2N4)] 0.2210402 0.9359316 -0.0000081 @ 0.000029168 -0.000053351 -0.000000381 -0.000053710 0.000001781 -0.000000187 0.000017406 0.000073149 0.000000709 0.000069230 0.000215073 0.000000877 -0.000237766 -0.000028142 0.000000119 0.000189989 -0.000144622 0.000002197 0.000131156 -0.000140662 -0.000000476 -0.000193956 -0.000139904 -0.000004300 0.000090409 0.000204439 -0.000002311 -0.000060102 0.000119662 -0.000001326 0.000170572 -0.000020867 0.000001348 0.000123312 -0.000034787 0.000000723 -0.000359427 0.000156459 0.000000053 -0.000012939 -0.000357153 0.000001708 0.000154589 0.000188185 0.000000447 0.000205233 -0.000330485 0.000000181 -0.000398736 -0.000016805 0.000000465 -0.000199931 0.000021561 0.000000340 0.000076083 -0.000094029 -0.000000212 0.000045078 0.000116636 -0.000000498 -0.000085055 0.000042195 -0.000000158 -0.000422879 0.000411862 0.000001118 0.000564139 0.000139819 0.000000164 0.000109183 -0.000094490 0.000000091 -0.000244877 -0.000094067 -0.000000139 0.000197850 -0.000146084 -0.000000202 0.000029186 -0.000193491 -0.000000224 0.000010392 0.000025765 0.000000040 0.000019576 -0.000029782 -0.000000092 0.000024882 0.000065977 0.000000151 0.000008953 0.000012213 0.000000058 -0.000015877 0.000004438 -0.000000023 0.000035704 0.000063657 -0.000000259 -0.000029539 -0.000032375 0.000000008 0.000067129 0.000047418 -0.000000013 -0.000077809 0.000033927 -0.000000051 0.000023382 0.000006876 0.000000055 346.24830639999976 AuxInfo=1/0/N:24,27,18,21,26,25,20,19,16,17,22,23,12,10,11,15,14,13,9,8,7,1,2,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:37FFNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3s6;s3s5;s7;s8;s9;s4s11;s5s10;s6s12;s10;s11;s12;s13;s14;s15;s1s16;s2s17;s18;s19s23;s20s22;s21s24;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000200132 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H10F2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.24830639999976 0 1 AuxInfo=1/0/N:24,27,18,21,26,25,20,19,16,17,22,23,12,10,11,15,14,13,9,8,7,1,2,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:37FFNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3s6;s3s5;s7;s8;s9;s4s11;s5s10;s6s12;s10;s11;s12;s13;s14;s15;s1s16;s2s17;s18;s19s23;s20s22;s21s24;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26613.inp" -scrdir="/scratch/" chk=000200132-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 000200132 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 19 19 14 14 14 14 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 18.9984033 18.9984033 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 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 1 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000572 0.000136 0.002820 0.000858 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.392994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.0922785503 290 688 290 91 91 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 37 37 37 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 0 346.24830639999976 AuxInfo=1/0/N:24,27,18,21,26,25,20,19,16,17,22,23,12,10,11,15,14,13,9,8,7,1,2,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:37FFNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3s6;s3s5;s7;s8;s9;s4s11;s5s10;s6s12;s10;s11;s12;s13;s14;s15;s1s16;s2s17;s18;s19s23;s20s22;s21s24;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.650529 0.000000 6.148727 6.148966 0.000000 5.125205 5.605086 2.433796 0.000000 5.605890 8.573215 2.432973 4.215415 0.000000 8.573971 5.123531 2.433964 4.214815 4.215011 0.000000 4.913425 6.382556 1.439218 1.325384 2.890070 3.724710 0.000000 7.400885 4.913048 1.440000 2.890744 3.724437 1.324120 2.493596 0.000000 6.386406 7.400655 1.441594 3.728433 1.325856 2.889169 2.496737 2.493529 0.000000 3.699882 7.828228 2.464594 2.424388 2.474962 4.898464 1.465020 3.798742 2.809118 0.000000 7.528715 3.699304 2.465579 2.474078 4.898463 2.424227 2.805141 1.466120 3.800150 4.269283 0.000000 7.832212 7.527942 2.467462 4.901193 2.427264 2.474162 3.801358 2.805520 1.464857 4.273021 4.270773 0.000000 6.497044 4.206419 2.802272 1.399092 5.057561 3.712091 2.352336 2.502171 4.242706 3.708506 1.431959 5.098425 0.000000 4.207686 8.777866 2.800081 3.712032 1.398658 5.056264 2.500401 4.238774 2.353732 1.432309 5.095404 3.710849 4.852172 0.000000 8.781868 6.496623 2.804525 5.059901 3.714047 1.400830 4.242438 2.353434 2.500781 5.099048 3.710662 1.431349 4.855076 4.853890 0.000000 2.413395 8.459134 3.774819 2.854890 3.762658 6.182011 2.500147 4.989812 4.225914 1.417877 5.160468 5.690331 4.253947 2.473609 6.490506 0.000000 8.876623 2.413170 3.775051 3.761519 6.181324 2.853821 4.221522 2.499979 4.989679 5.686147 1.417421 5.160396 2.472550 6.486240 4.254603 6.538120 0.000000 8.473372 8.874652 3.782108 6.190333 2.868239 3.760337 4.998681 4.223715 2.506230 5.173118 5.689517 1.419591 6.493295 4.266879 2.468239 6.551546 6.537876 0.000000 7.083362 3.696006 4.225147 2.428797 6.443283 4.888142 3.639632 3.802486 5.665121 4.852692 2.464946 6.493789 1.423002 6.116802 6.137757 5.088022 2.847706 7.897981 0.000000 3.696270 10.154761 4.223186 4.888027 2.428360 6.442256 3.800705 5.661391 3.640661 2.464701 6.491049 4.855125 6.135043 1.423227 6.118506 2.847747 7.891545 5.101965 7.316779 0.000000 10.157425 7.079867 4.225490 6.443207 4.890090 2.428433 5.662875 3.638243 3.799960 6.493216 4.852137 2.463959 6.116845 6.136226 1.421118 7.894186 5.085974 2.839455 7.316514 7.318410 0.000000 1.407133 9.853914 4.876631 4.248901 4.199023 7.310516 3.761914 6.199100 5.002999 2.413272 6.506833 6.439365 5.647896 2.800649 7.430177 1.396126 7.900064 7.066827 6.465613 2.421430 8.789803 0.000000 9.257927 1.406881 4.877581 4.198453 7.310473 4.248195 4.999675 3.762489 6.200140 6.435779 2.413207 6.507459 2.799627 7.426796 5.648951 7.052837 1.396451 7.900931 2.421201 8.787574 6.463675 8.447348 0.000000 9.878436 9.293626 4.912996 7.346741 4.272821 4.237097 6.233144 5.037203 3.790464 6.536876 6.474649 2.446362 7.465797 5.671453 2.836526 7.929528 7.090352 1.405342 8.826729 6.483167 2.453990 8.471750 8.485276 0.000000 8.486300 2.419180 5.094124 3.717378 7.457345 5.115284 4.805048 4.304466 6.516909 6.123806 2.838438 7.107736 2.453685 7.305367 6.481217 6.466292 2.472410 8.527007 1.403055 8.572160 7.476316 7.851447 1.414902 9.287629 0.000000 2.419363 10.648203 5.092361 5.115478 3.717083 7.456556 4.303031 6.514158 4.806820 2.838116 7.105838 6.126452 6.479202 2.454132 7.307505 2.472137 8.523121 6.480138 7.477440 1.402944 8.573800 1.415051 9.248597 7.869995 8.822044 0.000000 10.643522 8.484782 5.089227 7.453301 5.109522 3.715797 6.510075 4.800927 4.294655 7.101440 6.121679 2.829868 7.303005 6.472815 2.448319 8.519162 6.464643 2.451692 8.570178 7.470956 1.404955 9.243513 7.850176 1.423510 8.820563 8.815703 0.000000 2.672681 7.980556 4.140907 2.528661 4.648825 6.419472 2.718560 5.139686 4.888701 2.178484 4.994470 6.326369 3.856318 3.461785 6.941149 1.092627 6.285383 7.325832 4.421931 3.940368 8.361908 2.182403 6.591804 8.667687 5.824518 3.466538 9.124124 0.000000 9.696400 2.673246 4.139763 4.647109 6.417438 2.526109 4.883214 2.716688 5.137186 6.321326 2.177566 4.992214 3.460551 6.935556 3.854881 7.312487 1.092688 6.281148 3.940385 8.358360 4.418135 8.634934 2.183242 6.626547 3.467114 9.126617 5.822397 7.171337 0.000000 7.971961 9.679883 4.123648 6.403443 2.515577 4.632538 5.123071 4.866804 2.698580 4.981621 6.305821 2.162426 6.921474 3.844757 3.447049 6.273972 7.296291 1.093591 8.344045 4.415170 3.932718 6.582666 8.619184 2.189356 9.111655 5.817540 3.455600 7.159466 7.154114 0.000000 6.566649 4.596125 4.828319 2.624907 6.834732 5.838608 3.946765 4.664949 6.233312 4.917834 3.444993 7.220189 2.164890 6.289621 7.018381 4.839993 3.940641 8.592763 1.093252 7.350891 8.259709 6.150394 3.426962 9.614612 2.181912 7.303818 9.465519 3.995312 5.033263 8.931785 0.000000 4.596200 10.912586 4.826191 5.838332 2.623963 6.833367 4.663004 6.228760 3.946483 3.444729 7.216896 4.919541 7.015336 2.164743 6.290457 3.940637 8.584637 4.853513 8.259600 1.093201 7.352301 3.427106 9.575706 6.161662 9.467660 2.181759 7.296709 5.033205 8.945335 3.992126 8.361651 0.000000 10.913463 6.559372 4.826707 6.831621 5.839552 2.622148 6.228219 3.942832 4.661521 7.217170 4.914056 3.443735 6.286171 7.015231 2.162671 8.585267 4.834493 3.933105 7.346936 8.260215 1.093961 9.576215 6.144708 3.457882 7.298821 9.468038 2.189836 8.946643 3.988285 5.026123 8.358056 8.362492 0.000000 10.484504 10.378023 5.895961 8.324007 4.933941 5.331947 7.159944 6.111660 4.673847 7.319320 7.557150 3.439289 8.514536 6.314307 3.931454 8.677034 8.184993 2.170309 9.888699 6.943255 3.442643 9.087728 9.580083 1.094950 10.376192 8.345988 2.186204 9.483403 7.707938 2.529236 10.652136 6.461423 4.363102 0.000000 9.100079 2.634861 6.164854 4.612852 8.502479 6.179717 5.783332 5.397729 7.594462 7.037222 3.931616 8.201376 3.456346 8.277746 7.555998 7.235747 3.448664 9.620595 2.186882 9.500094 8.512899 8.594832 2.175599 10.370604 1.093701 9.651405 9.871609 6.486815 4.353086 10.201436 2.548659 10.430435 8.278277 11.460736 0.000000 2.634388 11.733097 6.163124 6.179937 4.612526 8.501704 5.396328 7.591630 5.784837 3.931320 8.199516 7.039775 7.554073 3.456843 8.279729 3.448210 9.616768 7.249715 8.514170 2.186956 9.501812 2.175442 10.331636 8.609967 9.872946 1.093734 9.644874 4.352137 10.216412 6.482111 8.283490 2.548753 10.431057 8.984620 10.676736 0.000000 11.733445 9.073214 6.155166 8.490625 6.181900 4.595143 7.583599 5.766926 5.389994 8.196618 7.019370 3.925194 8.262410 7.554390 3.440612 9.614382 7.213066 3.440897 9.482777 8.518389 2.168929 10.331954 8.571558 2.185578 9.630543 9.876121 1.095341 10.212537 6.460908 4.361523 10.414667 8.290789 2.527973 2.514051 10.655085 10.681869 0.000000 C21H10F2N4 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 0 346.24830639999976 AuxInfo=1/0/N:24,27,18,21,26,25,20,19,16,17,22,23,12,10,11,15,14,13,9,8,7,1,2,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2,26.2/rA:37FFNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3s6;s3s5;s7;s8;s9;s4s11;s5s10;s6s12;s10;s11;s12;s13;s14;s15;s1s16;s2s17;s18;s19s23;s20s22;s21s24;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2133729 0.1640331 0.0927389 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= 16653 NPrTT= 88168 LenC2= 13880 LenP2D= 44247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.20D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 281 281 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1223.10230865667 -1223.18129864067 -0.078989983998 -1223.31997117568 -0.138672535016 -1222.60611238926 0.713858786423 -1223.39226505311 -0.786152663848 -1223.45025953165 -0.057994478545 -1223.45183647959 -0.001576947938 -1223.45192258867 -0.000086109076 -1223.45196139089 -0.000038802226 -1223.45196677871 -0.000005387819 -1223.45222164877 -0.000254870060 -1223.45222162996 0.000000018818 -1223.45222194084 -0.000000310887 -1223.45222221618 -0.000000275334 -1223.45222226820 -0.000000052028 -1223.45222226938 -0.000000001175 -1223.45222226965 -0.000000000273 -1223.45222226966 -0.000000000011 -1223.45222226968 -0.000000000018 -1223.45222227 19 1.217707817831e+03 -7.280868980990e+03 2.626616662339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825926. IVT= 274876 IEndB= 274876 NGot= 939524096 MDV= 49019111 LenX= 49019111 LenY= 48934570 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= 42195 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902562336. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.68D+03 2.87D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 4.16D+02 3.72D+00. 111 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.02D+00 1.50D-01. 111 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.95D-03 3.24D-03. 105 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 7.03D-07 5.85D-05. 30 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.23D-10 8.82D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.12D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 581 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.084 1.866 413.646 -0.004 0.001 91.764 945.303 6.304 938.071 -0.010 0.002 144.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4861S Sun Nov 5 14:14:29 2017 -24.28419 -24.28399 -14.10784 -14.01706 -14.01547 -14.01532 -10.01639 -10.01582 -10.01476 -10.00584 -10.00550 -9.96903 -9.96867 -9.96482 -9.95108 -9.95083 -9.94226 -9.93815 -9.93805 -9.93274 -9.93269 -9.93267 -9.93242 -9.92868 -9.92528 -9.92466 -9.92236 -1.11316 -1.11290 -0.97256 -0.89493 -0.89415 -0.84447 -0.81086 -0.80546 -0.78659 -0.74092 -0.73725 -0.71863 -0.69839 -0.69243 -0.68320 -0.64157 -0.63821 -0.62356 -0.57951 -0.57534 -0.56735 -0.55543 -0.55043 -0.52908 -0.52719 -0.50039 -0.49032 -0.47693 -0.46153 -0.45466 -0.45208 -0.44832 -0.43618 -0.43054 -0.42529 -0.41273 -0.40805 -0.40589 -0.40580 -0.40294 -0.39673 -0.38008 -0.37895 -0.37833 -0.37502 -0.36366 -0.35720 -0.34356 -0.33875 -0.33084 -0.32933 -0.32507 -0.32202 -0.32160 -0.28123 -0.26928 -0.26593 -0.25662 -0.24713 -0.23739 -0.23580 -0.23287 -0.22915 -0.19196 -0.10735 -0.10604 -0.10269 -0.05451 -0.04736 -0.04408 -0.00882 -0.00742 0.02076 0.03705 0.04060 0.07925 0.09165 0.09438 0.09478 0.09742 0.10847 0.11843 0.12276 0.12495 0.12611 0.13272 0.13724 0.14082 0.14430 0.14639 0.15458 0.15515 0.16125 0.17161 0.18132 0.18801 0.20263 0.20307 0.20740 0.21669 0.22205 0.22665 0.22846 0.24279 0.24851 0.25060 0.25446 0.25677 0.26180 0.27148 0.27285 0.27780 0.28036 0.28808 0.29168 0.29336 0.29500 0.30284 0.31777 0.32115 0.32262 0.32295 0.32472 0.32655 0.33227 0.34106 0.34407 0.34622 0.34954 0.35318 0.35577 0.36558 0.36630 0.36630 0.36905 0.37089 0.38306 0.38661 0.38680 0.38763 0.38934 0.39909 0.40027 0.40512 0.40718 0.41217 0.41477 0.42268 0.43147 0.44500 0.44886 0.45770 0.46175 0.46713 0.48810 0.50119 0.50836 0.51551 0.52415 0.52938 0.53988 0.54218 0.54431 0.56937 0.58240 0.58314 0.58823 0.59960 0.60553 0.61328 0.61694 0.62479 0.62986 0.64648 0.67065 0.67700 0.68209 0.68622 0.68775 0.68912 0.69440 0.70494 0.73879 0.74425 0.76619 0.76631 0.79439 0.79934 0.85368 0.88409 0.88413 0.88874 0.88976 0.89365 0.90931 0.91185 0.92412 0.94134 0.94517 0.94931 0.95389 0.97468 0.98128 0.99180 1.00210 1.00701 1.00848 1.01479 1.01781 1.03400 1.06502 1.07050 1.11608 1.11888 1.13610 1.13864 1.15435 1.16567 1.17757 1.18232 1.21277 1.21686 1.22740 1.23208 1.30431 1.32818 1.32899 1.40440 1.42101 1.44785 1.48308 1.51552 1.52320 1.54373 1.93129 1.93581 22.23071 22.34404 22.36108 22.46736 22.48178 22.50242 22.54389 22.54434 22.56393 22.59828 22.59959 22.60019 22.65335 22.65601 22.66684 22.68319 22.68693 22.69612 22.75688 22.76057 22.77119 31.47233 31.55915 31.56130 31.57780 52.98212 52.98372 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 F F N N N N 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 -0.197801 -0.197243 -0.353036 -0.033717 -0.031885 -0.037835 0.082714 0.077416 0.079590 0.191228 0.190414 0.149440 0.077273 0.074709 0.087431 -0.498698 -0.498166 -0.336244 -0.327429 -0.328955 -0.359163 0.338095 0.338952 -0.244419 -0.358917 -0.359394 -0.209905 0.303050 0.304102 0.279025 0.268506 0.267608 0.263860 0.235767 0.263737 0.263271 0.236622 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 27 F F N N N N C C C C C C C C C C C C C C C C C C C C C -0.197801 -0.197243 -0.353036 -0.033717 -0.031885 -0.037835 0.082714 0.077416 0.079590 0.191228 0.190414 0.149440 0.077273 0.074709 0.087431 -0.195648 -0.194064 -0.057219 -0.058923 -0.061348 -0.095304 0.338095 0.338952 -0.008652 -0.095180 -0.096123 0.026717 0.00000 -2.16204118e-01 9.37073100e-01 7.94357051e-06 4.19083620e+02 1.86620377e+00 4.13646174e+02 -3.92958562e-03 1.17506514e-03 9.17643745e+01 -6.5353 -0.0006 0.0004 0.0008 3.9573 4.0717 45.8784 46.2399 59.9506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8776 46.2333 59.9495 94.4219 119.6009 137.3270 142.8924 158.1693 218.4301 220.1386 239.2073 286.3291 294.8990 298.9491 327.7428 347.2373 371.8278 389.7544 395.5193 425.4992 442.5125 445.5833 495.0692 496.9150 496.9673 530.9290 533.1730 560.9634 565.0678 570.9346 590.3156 619.1064 649.4299 653.4063 669.8760 675.3447 680.5591 703.9583 755.9922 759.7514 766.4070 772.1141 782.5680 796.5878 815.4818 824.1355 833.9651 835.2214 889.8170 896.4043 912.1431 914.1633 926.2688 952.3025 961.3567 961.7719 980.2864 1003.4529 1012.7264 1031.6464 1071.5970 1080.2845 1106.2343 1124.2926 1129.2268 1156.7502 1159.3224 1169.4667 1207.2501 1210.3933 1219.1197 1240.6238 1246.8086 1258.5171 1292.9738 1302.5160 1317.4108 1381.7973 1397.2706 1399.7632 1425.7107 1437.7669 1452.5362 1461.6005 1471.4492 1474.7615 1488.5832 1561.6548 1565.3753 1566.6822 1581.0503 1584.6096 1618.4875 1620.8072 1624.5754 3138.4472 3154.5747 3165.2701 3165.3952 3170.1014 3177.9419 3183.7650 3183.8001 3185.5173 3185.5930 7.2175 8.2360 5.4676 4.4471 9.4828 7.4425 6.5881 5.9875 7.4154 8.2245 9.1727 9.3842 9.7243 5.7866 7.5271 7.7879 6.8673 5.3876 7.0170 6.0213 3.3997 3.5073 8.6276 3.9610 8.8221 3.6465 8.1040 7.6025 4.0689 3.7855 7.9265 8.7719 7.0775 7.7539 5.8093 8.0305 7.8579 5.0414 7.6707 3.7733 4.0772 6.8825 1.3648 4.1183 6.6503 7.7593 1.5417 1.6240 7.3454 1.4698 1.4671 1.4634 6.8446 4.4497 1.3424 1.3436 1.3703 1.3360 2.9091 2.0134 2.7480 3.4175 1.5594 1.5073 1.6527 2.5643 3.1299 1.1905 3.7423 2.8390 2.4978 3.1342 1.6572 1.9141 2.6750 3.4897 3.2866 7.7770 10.3217 10.1667 4.5584 3.5345 2.7992 4.2194 3.7740 3.7121 8.9955 7.2914 8.4104 7.9241 9.6507 9.7259 7.4688 7.9167 7.7647 1.0864 1.0907 1.0887 1.0887 1.0951 1.0994 1.0952 1.0956 1.0958 1.0952 0.0090 0.0104 0.0116 0.0234 0.0799 0.0827 0.0793 0.0883 0.2085 0.2348 0.3092 0.4533 0.4983 0.3047 0.4764 0.5532 0.5594 0.4822 0.6468 0.6423 0.3922 0.4103 1.2459 0.5763 1.2837 0.6056 1.3573 1.4095 0.7655 0.7270 1.6274 1.9809 1.7587 1.9504 1.5359 2.1580 2.1443 1.4719 2.5830 1.2833 1.4110 2.4175 0.4925 1.5397 2.6057 3.1050 0.6317 0.6675 3.4266 0.6959 0.7192 0.7206 3.4600 2.3776 0.7310 0.7323 0.7759 0.7926 1.7579 1.2625 1.8592 2.3498 1.1243 1.1226 1.2417 2.0216 2.4785 0.9593 3.2135 2.4505 2.1873 2.8423 1.5178 1.7862 2.6349 3.4882 3.3608 8.7488 11.8731 11.7365 5.4591 4.3048 3.4797 5.3107 4.8144 4.7568 11.7442 10.4769 12.1424 11.4594 14.2134 14.3889 11.5271 12.2535 12.0742 6.3049 6.3952 6.4269 6.4273 6.4839 6.5419 6.5409 6.5434 6.5516 6.5481 0.0080 0.0153 1.0480 0.6357 0.0914 0.0023 0.1940 1.5516 0.0699 3.5848 0.7675 7.8326 2.4036 0.2654 0.5351 0.0729 0.0090 1.9507 2.7751 2.2162 0.2685 0.0139 12.8305 17.2660 17.5326 7.6624 3.2930 2.0655 5.5813 0.0534 5.5953 0.0868 1.5730 0.1773 4.6311 0.3325 0.0081 0.2940 17.1404 0.7643 0.0195 39.9375 82.0140 0.5036 0.6464 13.5353 0.1348 107.2284 6.0480 0.4445 17.3576 29.3765 7.0176 36.9765 0.0177 1.4982 3.6199 0.0721 9.8736 1.9209 9.0364 2.5671 5.5991 66.5259 81.4033 59.6920 19.3511 5.5831 35.0155 23.3568 7.0935 4.4969 71.4141 36.2471 7.4613 1.1653 12.8362 0.5206 23.9377 36.6014 18.4918 11.8300 18.3223 15.2258 197.2352 278.1484 4.7900 47.2533 78.0739 21.9679 296.5530 265.6360 45.7568 139.2499 33.2856 3.2480 13.1674 1.7749 2.5244 6.1582 26.4388 0.0540 0.0145 7.0112 12.6887 9 9 7 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