Gaussian 09 GINC-KIMIK2066 CBGUSER 000146733 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23809999999986 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,19,20,13,21,22,8,18,23,3,4,5,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:39N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s18;s18;s19;s20;s2s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24472.inp" -scrdir="/scratch/" chk=000146733.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146733 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 6 7 23 38 39 4 5 8 6 9 7 10 11 12 13 24 14 25 15 26 16 27 17 28 18 29 16 30 17 31 32 33 19 20 21 34 22 35 23 36 23 37 1.3471 1.347 1.4106 1.0113 1.0113 1.3986 1.3985 1.4688 1.4051 1.4057 1.4052 1.4057 1.3924 1.3924 1.3246 1.085 1.3916 1.0868 1.3917 1.0866 1.3971 1.0886 1.397 1.0885 1.4744 1.0875 1.389 1.0856 1.3891 1.0856 1.0861 1.086 1.385 1.385 1.395 1.0851 1.3949 1.0868 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 23 23 38 4 4 5 3 3 6 3 3 7 1 1 4 1 1 5 3 3 13 4 4 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 2 2 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 38 39 39 5 8 8 6 9 9 7 10 10 4 11 11 5 12 12 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 16 30 30 17 31 31 14 32 32 15 33 33 19 20 20 21 34 34 22 35 35 23 36 36 23 37 37 21 22 22 120.0943 120.0324 120.0294 119.9381 120.5785 119.721 119.7004 117.7708 121.7773 120.4519 117.7695 121.7857 120.4448 121.8945 120.0618 118.0437 121.8924 120.0635 118.0441 122.1812 113.6816 124.1002 120.3761 122.4281 117.1952 120.3847 122.5252 117.0887 121.6591 119.7749 118.566 121.6611 119.7676 118.5713 122.9626 120.6514 116.3801 119.5109 120.2534 120.2357 119.501 120.2587 120.2403 119.9584 119.9394 120.1022 119.9643 119.9393 120.0964 119.2898 119.2767 121.4335 119.2764 123.5527 117.149 119.2878 121.5413 119.1708 120.0036 119.3355 120.6598 119.9956 119.3116 120.6928 119.9993 119.9977 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 38 38 39 39 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 1 1 4 4 1 1 5 5 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 13 13 20 20 13 13 19 19 18 18 34 34 18 18 35 35 19 19 36 36 20 20 37 37 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 7 7 23 23 23 23 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 11 5 12 21 22 21 22 6 9 6 9 7 10 7 10 13 24 13 24 1 11 1 11 14 25 14 25 1 12 1 12 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 19 20 19 20 11 32 11 32 12 33 12 33 21 34 21 34 22 35 22 35 23 36 23 36 23 37 23 37 2 22 2 22 2 21 2 21 0.0059 179.9965 -0.0007 179.9976 -179.9625 0.0671 -0.072 179.9576 0.0099 -179.9908 -179.8993 0.1 -0.0051 179.9899 179.9041 -0.1008 92.8087 -89.3192 -87.1014 90.7708 -0.0104 179.9988 179.9903 -0.0005 -179.9995 0.2902 -0.0002 -179.7105 0.0003 -179.9981 -179.9948 0.0068 179.998 -0.4461 -0.0071 179.5488 -179.9906 0.0027 0.0003 179.9936 -179.9959 0.0034 0.0026 -179.9982 178.8164 -0.2614 1.1698 -177.908 0.001 -179.9224 179.7261 -0.1974 -0.0022 179.9032 -179.5816 0.3237 0.0004 179.9775 -179.9929 -0.0159 -0.0118 -179.9722 179.9889 0.0285 19.9936 -160.0043 -160.892 19.1101 -0.0011 -179.9781 179.9223 -0.0546 0.0115 179.9718 -179.8939 0.0664 -179.9965 1.7543 0.0013 -178.2479 -179.9994 0.0912 0.0028 -179.9066 -0.0059 -179.6342 178.3544 -1.274 -0.0023 -179.992 179.9093 -0.0804 -179.9641 0.0064 -0.3407 179.6297 179.9682 -0.0022 -0.0423 179.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12295 LenP2D= 39182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.40D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00696 0.01540 0.01552 0.01860 0.01863 0.01975 0.01995 0.02069 0.02078 0.02091 0.02104 0.02112 0.02124 0.02138 0.02147 0.02154 0.02156 0.02157 0.02158 0.02162 0.02173 0.02179 0.02183 0.02184 0.02188 0.02199 0.02207 0.02214 0.02218 0.02229 0.02237 0.02292 0.02300 0.02767 0.03674 0.13179 0.15112 0.15966 0.15995 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16006 0.16013 0.16042 0.16093 0.16107 0.16200 0.21125 0.21995 0.22010 0.22048 0.22598 0.22809 0.22962 0.23059 0.23552 0.24457 0.24655 0.24863 0.24928 0.24982 0.25163 0.25454 0.31776 0.34747 0.34979 0.35037 0.35110 0.35148 0.35175 0.35182 0.35227 0.35271 0.35277 0.35308 0.35326 0.35405 0.35496 0.35579 0.36368 0.39314 0.41095 0.41815 0.42300 0.42539 0.42868 0.43452 0.43886 0.44835 0.45268 0.45618 0.45639 0.45754 0.45767 0.45869 0.46554 0.46906 0.46961 0.47104 0.47374 0.48289 0.49422 0.51955 0.54425 0.54942 0.60865 RFO step: Lambda=-7.10428609D-07. 1 2 3 0.00197420 0.00000203 0.00000000 0.00000127 0.00000016 0.00000016 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 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 2.59084 2.58971 2.63133 1.91990 1.91987 2.72250 2.72171 2.78259 2.75731 2.72118 2.76495 2.72329 2.72056 2.72144 2.59860 2.07566 2.63317 2.06834 2.63207 2.06607 2.62846 2.06801 2.62765 2.06795 2.76917 2.07741 2.71383 2.07071 2.71435 2.07067 2.07053 2.07062 2.69846 2.69568 2.64838 2.07089 2.65253 2.07369 2.70101 2.07330 2.69480 2.07265 2.05368 2.11006 2.11036 2.06276 2.05357 2.08472 2.14471 2.07713 2.14889 2.05663 2.06934 2.15967 2.05320 2.15285 2.04612 2.08405 2.15761 2.04242 2.08305 2.19995 2.01859 2.06318 2.11727 2.08540 2.08031 2.11812 2.07743 2.08700 2.11004 2.04015 2.13298 2.11107 2.03872 2.13324 2.21733 2.05570 2.00904 2.10372 2.09312 2.08628 2.10503 2.09150 2.08651 2.09387 2.10073 2.08851 2.09296 2.10061 2.08928 2.16026 2.08058 2.04233 2.12295 2.09116 2.06900 2.13040 2.07470 2.07807 2.10634 2.09301 2.08382 2.09916 2.09516 2.08887 2.10612 2.11192 2.06514 -0.04222 3.11926 0.00265 -3.12287 -3.14035 -0.00304 0.00421 3.14152 0.02961 3.13532 -3.13228 -0.02656 -0.06529 3.02763 3.09734 -0.09293 2.40943 -0.67264 -0.75356 2.44756 0.02616 -3.13574 -3.08146 0.03983 3.13675 -0.02672 -0.04032 3.07940 0.05203 -3.10599 -3.04388 0.08129 3.12729 -0.05289 -0.06256 3.04045 3.10885 -0.02726 -0.01366 3.13340 3.08447 -0.03870 -0.04177 3.11824 -3.13681 -0.04899 -0.05610 3.03171 0.01397 -3.13915 -3.10581 0.02426 0.00266 3.12572 -3.10014 0.02292 -0.01361 3.14123 3.12221 -0.00614 -0.01949 -3.13315 3.10268 -0.01099 -0.13626 3.01103 3.05787 -0.07802 0.01386 -3.14088 -3.11625 0.01220 0.03999 -3.12935 -3.08313 0.03072 3.13830 -0.01601 -0.00888 3.11999 -3.13696 -0.00147 0.00996 -3.13773 0.00161 3.13763 -3.12742 0.00860 -0.00370 3.13844 -3.13919 0.00295 -3.14083 0.00493 0.00630 -3.13112 -3.14131 -0.00390 -0.00026 3.13714 0.00006 0.00004 0.00000 0.00000 0.00000 -0.00017 0.00017 0.00000 -0.00004 -0.00007 0.00005 0.00009 0.00004 0.00004 0.00003 0.00007 0.00000 0.00006 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00007 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00032 0.00032 0.00007 -0.00017 0.00009 -0.00006 0.00012 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00007 0.00003 -0.00004 -0.00003 0.00007 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00004 -0.00008 0.00001 0.00004 -0.00005 -0.00001 0.00007 -0.00005 -0.00010 -0.00004 0.00014 -0.00007 0.00002 0.00006 -0.00006 0.00006 0.00000 -0.00003 -0.00002 0.00006 -0.00001 -0.00004 0.00006 0.00001 -0.00005 0.00004 0.00012 0.00012 -0.00013 -0.00029 -0.00022 -0.00038 -0.00020 -0.00036 -0.00039 -0.00040 -0.00019 -0.00020 0.00038 0.00063 0.00018 0.00042 -0.00035 -0.00019 -0.00014 0.00002 0.00014 0.00014 0.00016 0.00016 0.00001 -0.00015 0.00000 -0.00016 -0.00013 0.00004 -0.00036 -0.00019 -0.00011 0.00011 0.00013 0.00035 -0.00018 -0.00010 -0.00018 -0.00011 0.00027 0.00021 0.00011 0.00006 0.00024 -0.00003 0.00006 -0.00022 -0.00013 -0.00018 0.00003 -0.00002 0.00002 0.00014 -0.00020 -0.00008 0.00006 0.00001 -0.00002 -0.00007 0.00004 -0.00006 0.00010 0.00000 -0.00011 0.00020 0.00014 0.00046 0.00010 0.00015 0.00015 0.00020 -0.00011 -0.00001 -0.00023 -0.00013 0.00029 0.00032 -0.00002 0.00000 -0.00021 -0.00028 0.00009 0.00002 -0.00002 -0.00002 -0.00004 -0.00005 -0.00012 -0.00018 -0.00005 -0.00011 -0.00017 -0.00001 -0.00016 0.00000 0.00023 0.00007 0.00030 0.00014 0.00008 0.00006 -0.00001 0.00000 0.00000 -0.00010 0.00033 -0.00025 -0.00009 -0.00009 0.00009 0.00013 0.00006 0.00008 0.00013 0.00011 0.00001 0.00010 -0.00001 -0.00008 0.00004 0.00000 -0.00006 0.00001 -0.00009 0.00002 0.00010 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00007 -0.00003 0.00000 0.00002 -0.00006 -0.00082 0.00088 0.00014 -0.00030 0.00015 -0.00013 0.00033 -0.00022 -0.00001 0.00004 -0.00003 0.00009 -0.00022 0.00012 0.00026 -0.00028 -0.00006 -0.00010 -0.00005 0.00015 0.00008 0.00008 -0.00017 -0.00005 -0.00004 0.00009 0.00000 -0.00004 0.00004 0.00000 0.00018 -0.00022 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00004 0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00008 0.00010 -0.00003 0.00004 -0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00033 -0.00023 0.00013 0.00043 -0.00008 -0.00016 -0.00001 -0.00009 0.00039 0.00024 0.00013 -0.00002 -0.00057 -0.00105 -0.00028 -0.00076 0.00265 0.00433 0.00236 0.00404 0.00006 -0.00004 0.00022 0.00012 0.00012 0.00004 -0.00003 -0.00011 0.00033 0.00002 0.00076 0.00046 -0.00010 -0.00028 -0.00058 -0.00076 -0.00019 -0.00018 -0.00009 -0.00008 -0.00028 -0.00028 0.00000 0.00000 0.00067 -0.00025 -0.00106 -0.00198 -0.00008 -0.00011 0.00000 -0.00003 0.00025 0.00011 0.00042 0.00028 -0.00001 -0.00004 -0.00003 -0.00006 -0.00036 -0.00003 -0.00037 -0.00003 -0.00224 -0.00212 -0.00136 -0.00123 0.00010 0.00013 0.00014 0.00016 0.00024 -0.00009 0.00038 0.00005 -0.00002 -0.00024 -0.00014 -0.00036 0.00002 -0.00011 0.00014 0.00000 0.00003 -0.00014 0.00025 0.00008 -0.00003 -0.00012 0.00011 0.00002 0.00001 0.00009 0.00018 0.00026 -0.00001 -0.00009 0.00008 0.00000 2.59092 2.58977 2.63132 1.91990 1.91987 2.72240 2.72204 2.78234 2.75722 2.72109 2.76505 2.72342 2.72062 2.72152 2.59874 2.07577 2.63318 2.06845 2.63207 2.06599 2.62851 2.06801 2.62759 2.06795 2.76908 2.07742 2.71392 2.07071 2.71439 2.07067 2.07054 2.07062 2.69847 2.69566 2.64839 2.07089 2.65250 2.07369 2.70104 2.07329 2.69483 2.07266 2.05362 2.11003 2.11036 2.06279 2.05351 2.08390 2.14558 2.07727 2.14859 2.05679 2.06921 2.16000 2.05298 2.15284 2.04616 2.08401 2.15770 2.04221 2.08316 2.20021 2.01831 2.06312 2.11717 2.08535 2.08046 2.11820 2.07751 2.08683 2.10998 2.04011 2.13308 2.11107 2.03868 2.13328 2.21733 2.05587 2.00882 2.10374 2.09308 2.08630 2.10507 2.09149 2.08648 2.09388 2.10074 2.08849 2.09290 2.10065 2.08929 2.16025 2.08054 2.04239 2.12293 2.09108 2.06911 2.13037 2.07474 2.07806 2.10632 2.09298 2.08387 2.09916 2.09515 2.08887 2.10615 2.11188 2.06515 -0.04255 3.11904 0.00278 -3.12245 -3.14042 -0.00320 0.00420 3.14142 0.03000 3.13556 -3.13214 -0.02658 -0.06586 3.02657 3.09706 -0.09369 2.41208 -0.66831 -0.75119 2.45160 0.02622 -3.13578 -3.08123 0.03995 3.13687 -0.02667 -0.04035 3.07928 0.05236 -3.10597 -3.04311 0.08175 3.12718 -0.05317 -0.06314 3.03969 3.10866 -0.02744 -0.01376 3.13332 3.08419 -0.03898 -0.04177 3.11825 -3.13614 -0.04924 -0.05716 3.02974 0.01389 -3.13926 -3.10581 0.02423 0.00290 3.12583 -3.09972 0.02321 -0.01362 3.14118 3.12219 -0.00620 -0.01985 -3.13317 3.10231 -0.01102 -0.13851 3.00891 3.05651 -0.07925 0.01396 -3.14075 -3.11611 0.01236 0.04024 -3.12944 -3.08275 0.03077 3.13828 -0.01625 -0.00902 3.11963 -3.13694 -0.00158 0.01010 -3.13773 0.00164 3.13749 -3.12717 0.00868 -0.00373 3.13832 -3.13907 0.00297 -3.14083 0.00502 0.00648 -3.13086 -3.14131 -0.00399 -0.00017 3.13715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000045 0.007666 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.832161e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 6 7 23 38 39 4 5 8 6 9 7 10 11 12 13 24 14 25 15 26 16 27 17 28 18 29 16 30 17 31 32 33 19 20 21 34 22 35 23 36 23 37 1.371 1.3704 1.3924 1.016 1.016 1.4407 1.4403 1.4725 1.4591 1.44 1.4632 1.4411 1.4397 1.4401 1.3751 1.0984 1.3934 1.0945 1.3928 1.0933 1.3909 1.0943 1.3905 1.0943 1.4654 1.0993 1.4361 1.0958 1.4364 1.0957 1.0957 1.0957 1.428 1.4265 1.4015 1.0959 1.4037 1.0973 1.4293 1.0971 1.426 1.0968 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 23 23 38 4 4 5 3 3 6 3 3 7 1 1 4 1 1 5 3 3 13 4 4 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 2 2 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 38 39 39 5 8 8 6 9 9 7 10 10 4 11 11 5 12 12 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 16 30 30 17 31 31 14 32 32 15 33 33 19 20 20 21 34 34 22 35 35 23 36 36 23 37 37 21 22 22 117.6674 120.8976 120.9145 118.1876 117.6611 119.4454 122.8827 119.0105 123.1225 117.8364 118.5645 123.7397 117.6398 123.3493 117.2338 119.4072 123.6218 117.0222 119.3497 126.048 115.6568 118.2113 121.3104 119.4848 119.1931 121.3591 119.0281 119.5761 120.8961 116.8921 122.211 120.9556 116.8098 122.2259 127.0435 117.7827 115.1092 120.5343 119.9271 119.5353 120.6091 119.8343 119.5482 119.9699 120.3631 119.6626 119.9177 120.3563 119.7068 123.7739 119.2083 117.0171 121.6362 119.8147 118.5452 122.063 118.8715 119.0645 120.6845 119.9209 119.3939 120.2728 120.0436 119.6836 120.6719 121.0041 118.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 38 38 39 39 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 1 1 4 4 1 1 5 5 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 13 13 20 20 13 13 19 19 18 18 34 34 18 18 35 35 19 19 36 36 20 20 37 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 7 7 23 23 23 23 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 11 5 12 21 22 21 22 6 9 6 9 7 10 7 10 13 24 13 24 1 11 1 11 14 25 14 25 1 12 1 12 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 19 20 19 20 11 32 11 32 12 33 12 33 21 34 21 34 22 35 22 35 23 36 23 36 23 37 23 37 2 22 2 22 2 21 2 -2.4192 178.7206 0.1518 -178.9274 -179.9287 -0.1743 0.2412 179.9956 1.6963 179.6408 -179.4662 -1.5217 -3.7411 173.4701 177.4644 -5.3244 138.0504 -38.5392 -43.1756 140.2347 1.4988 -179.6645 -176.5544 2.2822 179.7225 -1.5308 -2.3104 176.4364 2.9811 -177.96 -174.4012 4.6577 179.1804 -3.0304 -3.5844 174.2048 178.1242 -1.5621 -0.7829 179.5308 176.7273 -2.2175 -2.393 178.6622 -179.7259 -2.807 -3.2145 173.7044 0.8007 -179.8598 -177.9496 1.3899 0.1522 179.0907 -177.6251 1.3134 -0.7795 179.979 178.8897 -0.3518 -1.1164 -179.5161 177.7703 -0.6294 -7.8073 172.5196 175.203 -4.4701 0.7941 -179.9591 -178.548 0.6988 2.2915 -179.2983 -176.6501 1.7601 179.8116 -0.9173 -0.5087 178.7624 -179.7346 -0.084 0.5704 -179.7789 0.092 179.7729 -179.188 0.4929 -0.2122 179.8192 -179.8622 0.1692 -179.9566 0.2827 0.3609 -179.3999 -179.9835 -0.2236 -0.0148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,19,20,13,21,22,8,18,23,3,4,5,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:39N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s18;s18;s19;s20;s2s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.665380 0.000000 2.770062 7.919641 0.000000 2.406027 8.712733 1.398605 0.000000 2.406057 8.668363 1.398548 2.429435 0.000000 1.347090 10.083701 2.400327 1.405068 2.765022 0.000000 1.347013 10.047031 2.400379 2.765030 1.405206 2.334270 0.000000 4.238904 6.471709 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4.932926 5.252852 6.361981 6.608052 2.820788 4.680172 5.341099 7.296478 7.734492 2.800291 5.877104 6.661610 7.099528 7.763782 2.189996 1.095868 3.435664 2.152398 3.917154 3.442446 2.173022 3.782934 4.564741 8.334649 8.710661 3.873312 6.061954 7.004704 8.033586 8.773778 0.000000 7.517053 4.611223 5.057582 6.224785 5.318630 7.346248 6.618036 4.060220 6.606419 4.800356 8.568278 7.256254 2.690303 7.914335 5.663703 8.819168 6.851396 2.179613 3.431135 1.097347 3.909488 2.161240 3.442618 4.683996 6.042811 4.038596 9.419768 8.270731 2.366804 8.388887 5.680205 9.847285 7.626793 4.349073 0.000000 9.514444 2.689009 6.620896 7.350588 7.566999 8.795962 8.973987 5.165894 6.966248 7.430606 9.688857 10.021004 4.717760 8.057815 8.651009 9.374485 9.887426 3.460080 2.168352 3.909268 1.097142 3.447034 2.187690 4.624284 5.961178 6.497329 10.746468 11.037728 5.614205 8.042392 8.783236 10.242375 10.833098 2.472427 5.006606 0.000000 9.856715 2.697172 7.195525 8.288347 7.625020 9.547257 8.993934 5.947764 8.398715 7.061592 10.695417 9.667752 4.665573 9.661519 7.916194 10.752313 9.197356 3.464495 3.918308 2.171355 3.449210 1.096801 2.187602 6.226900 7.614613 6.147751 11.624116 10.705421 4.714128 9.931714 7.773772 11.736001 9.934825 5.013940 2.485885 4.358796 0.000000 11.628120 1.015966 8.785710 9.758419 9.424284 11.139136 10.856315 7.373515 9.603493 8.938044 12.184876 11.654516 6.313369 10.784318 9.898109 12.034018 11.233084 4.875159 4.558063 4.065858 3.376633 2.671781 2.103322 7.305821 8.656638 7.938151 13.193014 12.712798 6.690762 10.854757 9.750976 12.956057 12.017323 5.500665 4.773681 3.702240 2.483412 0.000000 11.508366 1.015952 8.598301 9.447908 9.401026 10.883585 10.844919 7.129433 9.128352 9.053012 11.837786 11.768703 6.324696 10.238328 10.137434 11.558379 11.461107 4.870338 4.060798 4.553280 2.667615 3.376586 2.103480 6.808738 8.116364 8.045247 12.886360 12.821222 6.958961 10.204507 10.084832 12.433329 12.319994 4.755545 5.505440 2.470979 3.710076 1.743405 0.000000 0.4160100 0.1328956 0.1032985 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= 254 254 254 254 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12120 LenP2D= 38497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.62D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -917.754937842031 -917.870828541912 -0.115890699881 -918.046314972941 -0.175486431030 -918.035516385542 0.010798587400 -918.063482206591 -0.027965821049 -918.069857025434 -0.006374818843 -918.070219300487 -0.000362275053 -918.070242392379 -0.000023091892 -918.070247098717 -0.000004706338 -918.070042514084 0.000204584634 -918.070058532961 -0.000016018877 -918.070057054350 0.000001478611 -918.070058794743 -0.000001740393 -918.070058836163 -0.000000041420 -918.070058836780 -0.000000000617 -918.070058837424 -0.000000000645 -918.070058837527 -0.000000000103 -918.070058837508 0.000000000020 -918.070058838 18 9.150880888233e+02 -5.465139432877e+03 1.966461122087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28484736e+00 -2.64560604e-02 -2.25874779e-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 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 1 1 1 1 1 1 0.034838457 0.000994005 0.005447501 0.012840886 -0.000107825 0.001742587 -0.017643880 -0.001976631 -0.001362034 -0.024839340 0.004865071 -0.004759318 -0.025163752 -0.006149828 -0.004101207 0.011181663 0.012819766 0.001216952 0.011852207 -0.012259597 0.001935580 0.029348743 -0.000472623 -0.019049970 -0.008551563 -0.028885778 -0.001424384 -0.010203774 0.028969653 -0.003056757 0.025624948 -0.035860361 0.004926083 0.023771385 0.037232937 0.002912897 -0.034817827 0.002348255 0.015336817 -0.029648673 0.000814623 -0.004969337 -0.029376158 -0.002752215 -0.004725280 0.031970539 0.008005337 0.005039450 0.032150838 -0.006072606 0.005399410 0.046877191 -0.000937381 0.007877464 -0.023246974 -0.007297017 -0.018011269 -0.017956351 0.003303359 0.011118612 0.010021143 -0.006680506 -0.015850608 0.002672822 0.008105771 0.017958188 -0.040709648 0.001156805 -0.004333393 -0.008509064 -0.000274221 -0.007368500 -0.005653557 0.005943435 -0.000203966 -0.005244258 -0.006447957 -0.000079899 0.003877999 0.004483504 0.000542921 0.004157937 -0.004250356 0.000793922 0.004614276 0.001756997 0.006188352 -0.003761650 -0.005631448 -0.000470753 -0.004043101 0.005371902 -0.000847352 0.004477405 -0.004689338 0.000852973 0.004313671 0.005020708 0.000588776 0.007246899 -0.001368115 -0.001301945 0.004507988 0.001458833 0.004302104 -0.004280722 -0.002276905 -0.004888616 -0.005568982 0.001888542 0.003577891 -0.003769684 0.000603004 0.001089380 -0.003358039 -0.000751801 -0.002043271 0.046877191 0.014034529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.105930322664 -918.105962728769 -0.000032406105 -918.105963950411 -0.000001221642 -918.106061350218 -0.000097399806 -918.106068838895 -0.000007488677 -918.106055426040 0.000013412855 -918.106070416790 -0.000014990750 -918.106071143832 -0.000000727043 -918.106071145043 -0.000000001210 -918.106071145619 -0.000000000576 -918.106071145645 -0.000000000026 -918.106071145636 0.000000000008 -918.106071146 12 9.133205367276e+02 -5.386171879810e+03 1.927985336988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.023081 -13.981629 -9.963483 -9.933324 -9.933074 -9.927814 -9.917748 -9.916029 -9.912947 -9.912120 -9.911481 -9.911400 -9.910789 -9.908767 -9.905550 -9.905079 -9.904922 -9.904334 -9.904276 -9.903662 -9.901791 -9.897796 -9.896820 -0.855326 -0.854491 -0.776753 -0.770638 -0.764011 -0.736136 -0.703832 -0.683399 -0.679798 -0.670185 -0.657442 -0.644350 -0.596017 -0.573888 -0.564294 -0.562760 -0.534029 -0.527780 -0.504760 -0.489313 -0.486823 -0.481268 -0.473905 -0.441158 -0.433046 -0.418802 -0.412228 -0.405457 -0.397957 -0.396356 -0.381901 -0.378696 -0.373240 -0.366493 -0.365647 -0.361856 -0.352616 -0.342430 -0.333602 -0.326784 -0.319676 -0.308231 -0.304723 -0.300741 -0.297926 -0.294136 -0.281397 -0.271758 -0.234739 -0.232897 -0.225998 -0.219270 -0.193912 -0.187754 -0.167377 -0.099460 -0.058726 -0.042273 -0.041445 -0.027745 -0.002172 0.016020 0.031604 0.046096 0.084258 0.090419 0.097139 0.099068 0.105093 0.112800 0.116134 0.122403 0.136754 0.141135 0.144748 0.147371 0.149442 0.150279 0.160282 0.162942 0.165858 0.168623 0.178118 0.194713 0.202543 0.210316 0.212896 0.221509 0.226308 0.230451 0.236337 0.244168 0.246617 0.255412 0.260078 0.261110 0.269880 0.272116 0.273994 0.283057 0.289420 0.294637 0.296957 0.302504 0.317372 0.322629 0.324323 0.328256 0.330874 0.334375 0.340719 0.345752 0.349201 0.356319 0.358418 0.363203 0.364478 0.370833 0.372296 0.374900 0.378141 0.382944 0.388582 0.391003 0.393996 0.395516 0.400089 0.401342 0.407840 0.412562 0.420511 0.426182 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0.19519 0.49481 0.19509 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 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 H H H H H H -0.036020 -0.685606 0.309853 0.222557 0.225880 -0.106525 -0.118913 -0.341699 -0.377384 -0.383797 -0.316943 -0.319102 -0.352073 -0.261757 -0.270240 -0.237713 -0.239484 0.521057 -0.387728 -0.399433 -0.423784 -0.429359 0.487996 0.209148 0.231393 0.266980 0.264054 0.263997 0.261492 0.225285 0.225688 0.229610 0.229379 0.225508 0.230143 0.218199 0.219213 0.310027 0.310101 0.00000 -2.92621843e+00 -1.12283215e-01 -1.87574652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4377 -0.2854 -0.4768 7.4584 -94.6603 -118.8994 -135.8877 -0.1161 1.7793 7.4385 21.8222 -2.4170 -19.4052 -0.1161 1.7793 7.4385 -399.1468 -2.6813 0.8506 46.4801 -12.7151 -3.7931 -24.1087 1.1729 -0.8302 -28.4931 -6584.9922 -2888.9185 -356.7984 172.0185 35.5186 159.6623 -103.1268 -36.4132 -115.3821 -2038.7272 -1687.0706 -660.7842 150.0763 3.9969 70.0735 0 -918.1060711 3.878E-9 2.876E-5 16.2242541,-1.796946,-14.4273082,-0.0863303,1.3228987,5.530343 C01 [X(C21H16N2)] -2.9262184 -0.1122832 -0.1875747 @ 0.000072685 0.000040632 0.000019405 -0.000012001 0.000001997 -0.000000160 -0.000022205 -0.000074209 0.000046799 -0.000006047 0.000013629 -0.000029649 0.000041662 0.000008870 0.000041989 -0.000067994 0.000000278 -0.000022980 -0.000052443 -0.000003293 0.000015183 0.000022054 -0.000056292 -0.000035057 -0.000036088 0.000033858 -0.000010494 -0.000007157 0.000102617 -0.000027054 0.000045872 -0.000023706 0.000007928 0.000033762 0.000058654 -0.000017719 0.000010809 0.000009143 -0.000039977 -0.000029397 0.000009269 -0.000002430 -0.000053514 -0.000023262 -0.000010228 0.000038766 -0.000003573 0.000007903 0.000050214 -0.000023331 0.000027760 -0.000042624 0.000003688 0.000024806 -0.000002828 -0.000007689 -0.000011949 0.000035259 -0.000009560 -0.000010238 -0.000004570 -0.000011745 -0.000002228 0.000000078 0.000012358 -0.000006294 -0.000004014 -0.000000005 -0.000001105 0.000031507 -0.000116906 0.000009942 -0.000065047 0.000041074 -0.000009486 0.000043154 0.000016889 -0.000006906 -0.000003132 0.000011680 0.000000599 0.000001861 -0.000001217 0.000000878 -0.000030152 -0.000013408 0.000032138 -0.000004292 0.000000395 0.000007437 -0.000000726 0.000004914 0.000005275 0.000001136 -0.000001751 -0.000003830 -0.000001207 0.000004542 -0.000001737 0.000003650 0.000006054 0.000004234 -0.000004764 -0.000002768 0.000005640 0.000009754 0.000000105 -0.000005269 -0.000001704 -0.000002907 0.000001990 0.000006407 -0.000003846 0.000000601 0.000003280 -0.000001178 -0.000005720 280.23809999999986 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,19,20,13,21,22,8,18,23,3,4,5,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:39N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s18;s18;s19;s20;s2s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146733 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,19,20,13,21,22,8,18,23,3,4,5,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:39N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s18;s18;s19;s20;s2s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25454.inp" -scrdir="/scratch/" chk=000146733-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146733 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000226 0.000053 0.037375 0.011322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.305674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.7599737802 262 616 262 78 78 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 39 39 39 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 0 280.23809999999986 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,19,20,13,21,22,8,18,23,3,4,5,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:39N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s18;s18;s19;s20;s2s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.015176 0.000000 2.913923 8.130238 0.000000 2.491612 9.055859 1.440683 0.000000 2.497868 8.852174 1.440269 2.465059 0.000000 1.371013 10.464735 2.498694 1.459105 2.817190 0.000000 1.370412 10.294607 2.496080 2.809953 1.463151 2.345752 0.000000 4.385742 6.683876 1.472481 2.515846 2.558396 3.846314 3.872340 0.000000 3.764152 8.842689 2.533050 1.439986 3.813966 2.482891 4.244824 2.952570 0.000000 3.766549 8.444607 2.541021 3.816816 1.441102 4.249499 2.484744 3.042469 5.065671 0.000000 2.399748 11.478696 3.811426 2.502889 4.256664 1.439657 3.650566 5.018719 2.838907 5.686989 0.000000 2.396937 11.163173 3.809969 4.250031 2.506058 3.649369 1.440124 5.062265 5.683863 2.839501 4.795470 0.000000 5.319450 5.736806 2.538159 3.718140 3.181760 4.961307 4.585174 1.375123 4.147942 3.153584 6.184122 5.561588 0.000000 4.216362 10.009384 3.802141 2.469940 4.933191 2.847621 5.044177 4.345850 1.393412 6.277577 2.448003 6.437230 5.524890 0.000000 4.214625 9.484615 3.807131 4.932073 2.471008 5.044673 2.847772 4.433662 6.276308 1.392834 6.436266 2.447229 4.445776 7.395338 0.000000 3.681645 11.284301 4.311539 2.871410 5.116582 2.462465 4.806936 5.219953 2.457087 6.544237 1.390923 6.063910 6.419742 1.436095 7.467576 0.000000 3.679157 10.810863 4.313464 5.112868 2.874160 4.806607 2.463224 5.288483 6.542862 2.457743 6.063368 1.390493 5.510448 7.469033 1.436372 7.264687 0.000000 6.761657 4.272318 3.915642 4.982774 4.611863 6.316054 6.036761 2.542863 5.128696 4.403836 7.460498 6.974740 1.465381 6.463530 5.615211 7.528190 6.804881 0.000000 7.477758 3.731459 4.564099 5.437943 5.462293 6.859390 6.879419 3.092813 5.298906 5.365888 7.878551 7.917724 2.552046 6.550149 6.630714 7.754230 7.819097 1.427962 0.000000 7.721350 3.730299 5.025462 6.145091 5.505765 7.399487 6.893209 3.795323 6.354333 5.077361 8.575852 7.667491 2.494464 7.667557 6.093923 8.696906 7.331927 1.426492 2.434045 0.000000 8.876375 2.452006 5.962618 6.810954 6.829368 8.243173 8.259100 4.490693 6.569076 6.626160 9.224406 9.257146 3.831570 7.753124 7.824470 9.019649 9.076219 2.470340 1.401465 2.812150 0.000000 9.087339 2.453172 6.329101 7.395169 6.868363 8.704150 8.274287 5.008244 7.455537 6.397271 9.833752 9.046094 3.798302 8.726855 7.375763 9.850161 8.660733 2.476083 2.821522 1.403656 2.451644 0.000000 9.627441 1.392440 6.749298 7.705874 7.466099 9.100990 8.905300 5.312337 7.569654 7.097190 10.147621 9.789552 4.344413 8.785100 8.178366 10.016585 9.478655 2.879890 2.459973 2.453962 1.429311 1.426025 0.000000 4.953062 6.510278 2.185233 2.768932 3.425963 4.189412 4.634538 1.098394 2.735835 3.972030 5.165561 5.894969 2.127313 4.060478 5.357405 5.120058 6.193895 2.785092 2.793126 4.183271 4.149573 5.198773 5.206458 0.000000 4.671061 7.871623 2.777705 2.196138 4.201315 3.478818 4.928970 2.607532 1.094520 5.257598 3.932700 6.357245 3.675153 2.151125 6.573864 3.444461 7.051674 4.404785 4.407817 5.654152 5.607355 6.641769 6.641549 2.128405 0.000000 4.668306 7.441746 2.782674 4.199420 2.191162 4.927063 3.476225 2.713771 5.249989 1.093317 6.352527 3.931612 2.520385 6.565576 2.153737 7.043812 3.446358 3.555459 4.492182 4.204743 5.681640 5.460129 6.118052 3.582982 5.216083 0.000000 2.573722 12.505127 4.663341 3.475288 4.847015 2.166891 3.940342 5.968739 3.932651 6.229645 1.094343 4.829042 7.096133 3.457363 6.783051 2.180592 6.184189 8.424457 8.902426 9.499246 10.262779 10.791089 11.160563 6.184649 5.026427 7.012095 0.000000 2.568295 12.219652 4.659883 4.837536 3.478202 3.936143 2.166348 6.001608 6.224941 3.933139 4.826684 1.094310 6.572094 6.782875 3.456684 6.183326 2.180328 8.005464 8.934326 8.704919 10.289086 10.092520 10.840658 6.786645 7.015083 5.025011 4.611248 0.000000 5.169916 6.255317 2.763147 4.011474 2.983139 5.043602 4.296282 2.123374 4.675750 2.759605 6.335236 5.087642 1.099316 6.013554 3.881292 6.742978 4.924637 2.173248 3.490567 2.641241 4.642803 4.043630 4.888290 3.089783 4.382318 2.263754 7.149004 6.097776 0.000000 5.311405 10.056111 4.690017 3.461169 5.918173 3.943247 6.120538 4.987153 2.160050 7.213364 3.434000 7.523194 6.099946 1.095773 8.387414 2.194211 8.528323 6.851527 6.766792 8.048391 7.848750 8.987133 8.916358 4.528974 2.474064 7.402087 4.360626 7.877985 6.683865 0.000000 5.308310 9.406447 4.696102 5.917055 3.461482 6.119490 3.942776 5.086455 7.211598 2.158519 7.519716 3.432962 4.877311 8.385678 1.095750 8.524275 2.194582 5.847325 6.867965 6.147729 7.941838 7.327349 8.170102 5.988495 7.410976 2.477697 7.875098 4.359652 4.279368 9.348728 0.000000 4.560745 12.196101 5.407185 3.966949 6.184407 3.458268 5.775338 6.287125 3.442140 7.616565 2.162379 6.957302 7.480763 2.195520 8.497797 1.095679 8.212010 8.548391 8.716826 9.713135 9.942150 10.834811 10.959759 6.127866 4.337431 8.135378 2.528174 6.958579 7.811177 2.518536 9.564748 0.000000 4.557173 11.644355 5.409081 6.180146 3.969706 5.773911 3.458868 6.358838 7.615375 3.442788 6.955498 2.161958 6.505276 8.499366 2.196287 8.211386 1.095725 7.748396 8.790168 8.174250 10.007380 9.470618 10.340647 7.268457 8.144143 4.340536 6.957712 2.527894 5.858930 9.569470 2.519917 9.116930 0.000000 7.081815 4.602230 4.223583 4.932926 5.252852 6.361981 6.608052 2.820787 4.680172 5.341099 7.296479 7.734492 2.800290 5.877104 6.661611 7.099528 7.763782 2.189997 1.095867 3.435664 2.152398 3.917154 3.442446 2.173023 3.782934 4.564741 8.334649 8.710661 3.873312 6.061955 7.004705 8.033586 8.773777 0.000000 7.517052 4.611223 5.057582 6.224784 5.318630 7.346248 6.618036 4.060220 6.606419 4.800356 8.568277 7.256255 2.690303 7.914335 5.663703 8.819168 6.851396 2.179612 3.431135 1.097347 3.909488 2.161239 3.442618 4.683996 6.042811 4.038596 9.419768 8.270731 2.366804 8.388888 5.680205 9.847284 7.626793 4.349073 0.000000 9.514444 2.689009 6.620896 7.350588 7.566999 8.795962 8.973986 5.165893 6.966248 7.430606 9.688857 10.021004 4.717760 8.057815 8.651009 9.374485 9.887426 3.460080 2.168352 3.909268 1.097142 3.447034 2.187690 4.624284 5.961178 6.497329 10.746468 11.037728 5.614205 8.042392 8.783235 10.242375 10.833097 2.472427 5.006606 0.000000 9.856714 2.697172 7.195525 8.288346 7.625019 9.547257 8.993934 5.947763 8.398714 7.061592 10.695416 9.667751 4.665573 9.661519 7.916194 10.752312 9.197356 3.464495 3.918308 2.171355 3.449210 1.096801 2.187602 6.226900 7.614613 6.147751 11.624116 10.705421 4.714128 9.931714 7.773772 11.736000 9.934825 5.013940 2.485884 4.358797 0.000000 11.628120 1.015967 8.785711 9.758419 9.424284 11.139136 10.856315 7.373515 9.603493 8.938044 12.184877 11.654517 6.313369 10.784318 9.898110 12.034018 11.233084 4.875160 4.558064 4.065859 3.376633 2.671782 2.103322 7.305821 8.656639 7.938151 13.193015 12.712799 6.690762 10.854758 9.750977 12.956057 12.017323 5.500664 4.773681 3.702240 2.483413 0.000000 11.508365 1.015952 8.598301 9.447908 9.401025 10.883585 10.844918 7.129432 9.128352 9.053011 11.837786 11.768703 6.324695 10.238328 10.137434 11.558379 11.461107 4.870338 4.060798 4.553280 2.667615 3.376587 2.103480 6.808738 8.116364 8.045247 12.886360 12.821222 6.958961 10.204507 10.084832 12.433329 12.319994 4.755545 5.505440 2.470979 3.710077 1.743405 0.000000 C21H16N2 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 0 280.23809999999986 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,19,20,13,21,22,8,18,23,3,4,5,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:39N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s15;s13;s18;s18;s19;s20;s2s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4160101 0.1328956 0.1032985 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= 14535 NPrTT= 75222 LenC2= 12120 LenP2D= 38497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.62D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -917.821626459389 -917.925926987376 -0.104300527987 -918.070963169182 -0.145036181806 -918.077461357621 -0.006498188439 -918.101426854734 -0.023965497113 -918.105207018869 -0.003780164135 -918.105885714160 -0.000678695291 -918.105909800219 -0.000024086059 -918.105922027327 -0.000012227108 -918.106054268957 -0.000132241629 -918.106068864545 -0.000014595588 -918.106064206238 0.000004658307 -918.106069475348 -0.000005269110 -918.106069662844 -0.000000187496 -918.106069665222 -0.000000002377 -918.106069665376 -0.000000000155 -918.106069665475 -0.000000000099 -918.106069665444 0.000000000032 -918.106069665 18 9.133206113834e+02 -5.386172033330e+03 1.927985378501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.77D+03 4.63D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 6.15D+02 5.60D+00. 117 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.32D+00 1.70D-01. 117 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.87D-03 5.83D-03. 92 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.17D-07 4.48D-05. 14 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.84D-11 3.92D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.29D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.88D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.585 -5.574 322.504 4.620 12.522 119.524 1105.492 -20.092 707.776 14.959 42.794 214.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5159.400S 2017-07-20T16:21:17.000+02:00 -14.02308 -13.98163 -9.96348 -9.93332 -9.93308 -9.92781 -9.91775 -9.91603 -9.91294 -9.91211 -9.91148 -9.91139 -9.91078 -9.90876 -9.90555 -9.90508 -9.90492 -9.90434 -9.90427 -9.90367 -9.90180 -9.89780 -9.89683 -0.85533 -0.85449 -0.77675 -0.77064 -0.76401 -0.73614 -0.70383 -0.68340 -0.67980 -0.67019 -0.65744 -0.64435 -0.59602 -0.57389 -0.56429 -0.56276 -0.53403 -0.52778 -0.50476 -0.48931 -0.48682 -0.48127 -0.47390 -0.44116 -0.43304 -0.41880 -0.41223 -0.40546 -0.39796 -0.39635 -0.38190 -0.37869 -0.37324 -0.36649 -0.36565 -0.36186 -0.35261 -0.34243 -0.33360 -0.32678 -0.31968 -0.30823 -0.30472 -0.30074 -0.29793 -0.29414 -0.28140 -0.27176 -0.23474 -0.23290 -0.22600 -0.21927 -0.19391 -0.18775 -0.16738 -0.09946 -0.05873 -0.04228 -0.04144 -0.02774 -0.00217 0.01602 0.03160 0.04610 0.08428 0.09043 0.09714 0.09907 0.10509 0.11280 0.11614 0.12240 0.13675 0.14113 0.14475 0.14737 0.14944 0.15028 0.16028 0.16294 0.16585 0.16863 0.17812 0.19471 0.20254 0.21031 0.21288 0.22151 0.22631 0.23045 0.23634 0.24418 0.24661 0.25541 0.26009 0.26111 0.26988 0.27213 0.27402 0.28305 0.28942 0.29462 0.29692 0.30250 0.31734 0.32261 0.32429 0.32823 0.33087 0.33437 0.34073 0.34575 0.34919 0.35635 0.35842 0.36323 0.36447 0.37083 0.37228 0.37492 0.37814 0.38295 0.38858 0.39106 0.39400 0.39554 0.40009 0.40132 0.40784 0.41258 0.42052 0.42622 0.42772 0.43148 0.43829 0.43865 0.44538 0.45194 0.45423 0.46742 0.47980 0.48027 0.48730 0.49597 0.49860 0.50861 0.51491 0.54310 0.54636 0.55820 0.56498 0.57156 0.57978 0.58604 0.58936 0.60758 0.61733 0.62694 0.63047 0.64306 0.64828 0.65172 0.65449 0.66964 0.67635 0.68713 0.71030 0.71536 0.73428 0.73939 0.74869 0.79081 0.79634 0.80536 0.82848 0.86436 0.87629 0.89242 0.89946 0.91838 0.93250 0.93908 0.95255 0.96205 0.96388 0.97445 0.98480 0.99759 1.00672 1.00973 1.02944 1.03351 1.04195 1.05944 1.11096 1.12419 1.13513 1.14225 1.15435 1.17146 1.17860 1.20477 1.21717 1.24247 1.25071 1.28021 1.30151 1.32813 1.34630 1.35635 1.40210 1.46110 1.46995 1.48626 1.50225 1.53486 22.26068 22.37594 22.45162 22.51031 22.52310 22.56868 22.57113 22.57485 22.59432 22.61401 22.63642 22.67118 22.69034 22.69590 22.70408 22.71763 22.75585 22.76870 22.78175 22.78809 22.81466 31.47770 31.59215 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 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 H H H H H H -0.035967 -0.685568 0.309811 0.222511 0.226093 -0.106584 -0.119139 -0.341708 -0.377336 -0.383810 -0.316929 -0.318987 -0.352134 -0.261774 -0.270214 -0.237718 -0.239503 0.521156 -0.387729 -0.399442 -0.423676 -0.429367 0.487870 0.209134 0.231396 0.266980 0.264049 0.263969 0.261531 0.225285 0.225683 0.229611 0.229402 0.225496 0.230110 0.218159 0.219209 0.310029 0.310101 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 N N C C C C C C C C C C C C C C C C C C C C C -0.035967 -0.065439 0.309811 0.222511 0.226093 -0.106584 -0.119139 -0.132574 -0.145940 -0.116829 -0.052880 -0.055018 -0.090603 -0.036489 -0.044531 -0.008107 -0.010101 0.521156 -0.162233 -0.169332 -0.205517 -0.210158 0.487870 0.00000 -2.91825275e+00 -2.72353406e-01 -1.41331926e-01 5.06585322e+02 -5.57399303e+00 3.22503925e+02 4.62021896e+00 1.25221183e+01 1.19524361e+02 -3.1314 -0.0006 -0.0002 -0.0002 1.0677 4.7726 26.3896 33.0940 40.3134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1656 33.0887 40.3034 82.5943 89.4925 115.2880 127.7314 163.1754 208.3777 239.7296 254.4970 272.9799 315.1967 352.5801 373.8789 389.6530 393.0588 394.9490 400.8675 411.9759 431.5396 442.0642 480.5303 488.6478 505.7097 513.6465 563.8270 577.1918 599.3022 610.9334 632.9922 639.0855 647.4876 693.5029 732.2071 750.5616 767.4296 776.5331 791.2634 800.5049 813.6687 821.8451 836.5195 838.2568 862.1294 875.0851 876.3347 885.3706 926.6970 943.1719 955.7838 963.5238 966.8790 986.1121 992.8765 996.9549 998.3055 1017.4127 1020.3017 1023.2212 1066.0219 1108.5190 1132.4678 1147.0517 1158.6843 1178.8846 1190.9977 1220.7643 1232.6233 1248.8859 1262.2652 1283.0898 1302.8253 1311.1156 1321.0331 1331.7716 1346.5692 1361.5962 1386.8214 1393.2808 1428.9591 1439.6672 1449.4380 1451.7271 1479.0367 1516.6599 1522.8412 1529.1434 1550.3200 1567.5625 1606.9790 1617.0142 1631.0148 1635.8701 1647.1225 3091.7003 3103.3972 3115.0625 3118.2020 3127.5335 3128.2614 3137.8287 3141.0934 3144.2307 3146.1697 3156.8417 3162.9025 3169.3479 3170.9038 3562.2315 3702.1366 3.5756 5.3382 4.8554 4.8409 4.4160 4.1405 5.1440 4.4378 3.5160 4.7874 4.1426 4.4733 4.2543 3.0598 2.6069 1.1643 1.6942 2.9994 3.5301 2.9838 3.9948 4.6813 2.9839 6.8028 3.3246 2.4353 5.3703 3.8987 5.9580 5.3625 5.1478 6.2636 5.9170 5.5581 3.1925 3.3564 1.4080 1.3858 3.7937 2.4697 1.3122 2.4842 3.0921 4.7271 2.1528 2.8544 1.9277 2.3578 5.7869 1.3568 1.3607 1.3588 1.3188 1.2804 1.3244 2.5083 1.3530 1.4729 2.2176 1.9758 4.3180 2.0281 1.2726 1.3130 1.1829 1.1633 1.1200 1.4291 1.7034 2.7426 2.5932 1.7009 1.9868 1.7315 2.2079 1.6980 3.3068 2.0425 3.9936 2.9002 7.5452 2.7220 3.8980 3.0622 2.8469 6.0547 3.4968 6.0201 7.5068 6.2349 5.8172 5.3959 5.7627 2.0411 1.9586 1.0912 1.0858 1.0868 1.0872 1.0850 1.0856 1.0963 1.0888 1.0895 1.0965 1.0954 1.0945 1.0998 1.0994 1.0450 1.1040 0.0014 0.0034 0.0046 0.0195 0.0208 0.0324 0.0494 0.0696 0.0900 0.1621 0.1581 0.1964 0.2490 0.2241 0.2147 0.1041 0.1542 0.2757 0.3342 0.2984 0.4383 0.5390 0.4060 0.9570 0.5009 0.3785 1.0059 0.7653 1.2608 1.1792 1.2153 1.5073 1.4615 1.5750 1.0084 1.1140 0.4886 0.4923 1.3994 0.9324 0.5118 0.9886 1.2748 1.9571 0.9427 1.2878 0.8722 1.0890 2.9280 0.7111 0.7324 0.7433 0.7264 0.7336 0.7692 1.4689 0.7944 0.8983 1.3602 1.2188 2.8911 1.4684 0.9616 1.0179 0.9357 0.9525 0.9360 1.2548 1.5249 2.5203 2.4344 1.6498 1.9869 1.7537 2.2702 1.7744 3.5328 2.2311 4.5253 3.3171 9.0774 3.3240 4.8250 3.8024 3.6693 8.2057 4.7779 8.2937 10.6304 9.0267 8.8508 8.3127 9.0322 3.2181 3.1308 6.1452 6.1611 6.2135 6.2282 6.2529 6.2593 6.3599 6.3293 6.3459 6.3946 6.4316 6.4510 6.5088 6.5128 7.8127 8.9152 0.1070 0.6151 0.0228 2.9704 1.3167 0.5214 0.5786 0.4317 3.5842 0.0883 4.0807 1.9240 1.4709 3.4901 66.6758 90.7136 88.9470 65.1454 4.1010 1.2162 3.5185 0.2026 0.0889 37.7818 0.2161 15.7914 1.7951 1.9330 2.8975 4.3210 9.2553 3.9325 6.9335 2.8277 4.0775 2.5017 126.3347 38.7344 6.9360 24.8929 0.2313 36.0261 17.4219 7.0910 5.1509 2.4955 6.4061 1.3589 1.4189 14.0766 1.2404 1.4006 24.3082 23.9245 0.2712 0.4927 19.0816 0.9403 3.0501 10.9619 8.3963 0.0408 13.3341 11.9155 0.6647 24.5586 101.9633 2.8930 14.2547 0.4315 21.5693 1.2272 1.0124 47.3646 72.2363 85.5200 0.4216 1.6013 15.2542 3.9353 28.2430 17.0330 18.5581 0.6962 22.5117 67.9126 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