Gaussian 09 GINC-KIMIK2064 CBGUSER 000200167 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 327.2499031999998 0 1 AuxInfo=1/0/N:22,23,26,25,16,17,20,19,24,18,15,21,10,11,9,14,13,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s15;s16;s17;s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28022.inp" -scrdir="/scratch/" chk=000200167.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200167 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 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 1 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 1.0078250 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 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 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 21 6 7 8 7 12 6 13 8 14 9 10 11 12 15 14 16 13 17 18 19 20 21 27 22 28 23 29 24 30 25 31 26 32 24 26 33 25 34 35 36 37 1.3349 1.4472 1.4488 1.4496 1.3139 1.4084 1.3122 1.4105 1.3131 1.4098 1.4705 1.4658 1.4664 1.4165 1.4101 1.4176 1.4121 1.4175 1.4118 1.4178 1.4129 1.4134 1.3878 1.0956 1.388 1.0947 1.3883 1.0948 1.3846 1.0925 1.3876 1.091 1.3872 1.0908 1.4097 1.4088 1.0892 1.4085 1.0893 1.0915 1.0915 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 6 8 2 2 4 2 2 3 2 2 5 6 6 12 7 7 14 8 8 13 3 3 9 4 4 11 5 5 10 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 1 1 15 16 16 26 17 17 25 18 18 21 19 19 23 20 20 22 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 8 12 13 14 4 9 9 3 10 10 5 11 11 12 15 15 14 16 16 13 17 17 9 18 18 11 19 19 10 20 20 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 15 24 24 26 33 33 25 34 34 21 35 35 23 36 36 22 37 37 120.0951 119.9036 120.0013 120.644 120.6424 120.7545 122.3674 116.1497 121.4828 122.1394 116.1766 121.684 122.1216 116.1455 121.7329 119.3137 120.8733 119.813 119.5505 121.1999 119.2496 119.5904 121.175 119.2346 121.6581 117.886 120.4559 121.3506 118.3371 120.3123 121.3956 118.3412 120.2633 117.92 120.0182 122.0618 120.0286 119.2064 120.765 120.0131 119.2093 120.7776 119.848 118.8732 121.2788 119.3071 119.1357 121.5572 119.3348 119.1021 121.5631 118.63 117.9644 123.4057 120.3965 120.0874 119.5162 120.4154 120.0631 119.5215 118.5574 120.8848 120.5578 120.7175 119.891 119.3915 120.7272 119.9049 119.3679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 12 12 7 7 13 13 6 6 14 14 8 8 2 2 4 4 2 2 3 3 2 2 5 5 6 6 15 15 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 3 3 9 9 4 4 11 11 5 5 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 15 15 16 16 33 33 17 17 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 7 7 12 12 6 6 13 13 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 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 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 25 25 25 25 4 9 4 9 3 10 3 10 5 11 5 11 2 10 9 18 2 9 11 19 2 11 10 20 12 15 12 15 14 16 14 16 13 17 13 17 3 18 3 18 21 27 21 27 5 20 5 20 22 28 22 28 4 19 4 19 23 29 23 29 24 30 24 30 25 31 25 31 26 32 26 32 1 24 1 24 26 33 26 33 25 34 25 34 21 35 21 35 23 36 23 36 22 37 22 37 18 35 18 35 20 37 20 37 19 36 19 36 179.9945 -0.0076 0.0002 179.998 0.0047 -179.9937 179.9991 0.0006 179.9897 0.0026 -0.0047 -179.9918 0.0024 -179.9993 -0.0061 179.9943 -0.0012 -179.9989 -0.0008 -179.9993 0.0035 179.9899 0.0018 179.9996 0.0041 -179.9959 -179.9981 0.0019 0.0043 -180.0 -179.9941 0.0016 -0.0044 179.9973 -179.9916 0.0101 0.0027 -179.9978 -179.9973 0.0022 179.9977 -0.003 -0.0023 179.997 -0.0058 179.9965 179.9984 0.0007 -179.9956 0.0033 0.0002 179.999 0.0037 -179.9979 -179.998 0.0005 179.9978 -0.0005 -0.0005 -179.9988 179.9991 -0.0007 -0.0004 179.9998 179.9981 -0.0014 -0.0004 -179.9999 -179.9989 0.0024 -0.0011 -179.9999 179.9998 0.0008 0.0005 -179.9985 -0.0006 179.9988 -179.9994 0.0 0.0005 179.9997 179.9988 -0.0021 -0.0011 179.9993 179.9987 -0.0009 0.0004 180.0 179.9999 -0.0006 0.0007 -179.998 179.9994 0.0007 -179.9981 0.0015 0.0009 -179.9995 0.0002 179.9989 -179.9992 -0.0005 -0.0005 180.0 -179.9996 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15931 NPrTT= 84015 LenC2= 13529 LenP2D= 43323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.19D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01115 0.01308 0.01318 0.01423 0.01586 0.01595 0.01665 0.01676 0.01680 0.01688 0.01838 0.01839 0.01841 0.01981 0.01987 0.02021 0.02030 0.02033 0.02037 0.02039 0.02040 0.02092 0.02093 0.02093 0.02109 0.02109 0.02114 0.02129 0.02130 0.02134 0.02168 0.02174 0.02184 0.02195 0.15804 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16026 0.16074 0.18895 0.22000 0.22017 0.22516 0.22582 0.22623 0.24377 0.24498 0.24706 0.24958 0.25000 0.25000 0.25000 0.25000 0.25000 0.25027 0.25043 0.25380 0.31401 0.34169 0.34261 0.34280 0.34508 0.34600 0.34642 0.34659 0.34692 0.34711 0.34738 0.34893 0.34909 0.34964 0.35042 0.36912 0.37084 0.37959 0.39267 0.39398 0.40609 0.40838 0.40921 0.41044 0.42906 0.42916 0.43107 0.43325 0.43484 0.43745 0.43885 0.44639 0.45556 0.46387 0.46426 0.47151 0.47309 0.47562 0.50178 0.61449 0.61725 0.63047 RFO step: Lambda=-1.27463335D-06. 1 2 0.00048687 0.00000020 0.00000013 0.00000006 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 2.65964 2.71951 2.72242 2.72478 2.50683 2.64294 2.50322 2.64703 2.50442 2.64586 2.76956 2.76738 2.76917 2.70592 2.67924 2.70504 2.68288 2.70497 2.68233 2.68991 2.68577 2.68663 2.63807 2.06491 2.65533 2.06666 2.65563 2.06663 2.65147 2.06593 2.65476 2.06733 2.65436 2.06741 2.67373 2.69039 2.06923 2.69017 2.06929 2.06694 2.06995 2.07001 2.09700 2.09185 2.09433 2.08459 2.08377 2.08579 2.15395 2.02621 2.10303 2.14812 2.02808 2.10699 2.14857 2.02729 2.10732 2.08266 2.09829 2.10224 2.08301 2.10636 2.09381 2.08437 2.10562 2.09319 2.12779 2.07307 2.08233 2.12514 2.07256 2.08549 2.12659 2.07251 2.08408 2.06126 2.09017 2.13175 2.09472 2.06174 2.12673 2.09442 2.06153 2.12723 2.10395 2.06110 2.11813 2.09572 2.05951 2.12796 2.09662 2.05875 2.12782 2.07396 2.06027 2.14895 2.09647 2.09361 2.09310 2.09702 2.09346 2.09270 2.06763 2.12583 2.08972 2.10052 2.09149 2.09117 2.10067 2.09137 2.09115 -3.14158 0.00000 0.00000 3.14158 0.00000 -3.14159 -3.14158 0.00001 3.14158 0.00002 -0.00002 -3.14159 -0.00001 3.14158 0.00001 -3.14158 -0.00001 3.14159 0.00001 -3.14158 0.00002 3.14158 -0.00001 3.14158 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14158 -3.14159 0.00001 -0.00001 3.14158 3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14159 0.00000 -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 -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 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00023 0.00005 0.00003 0.00006 -0.00020 0.00002 -0.00008 0.00008 -0.00017 0.00004 -0.00003 -0.00013 -0.00009 -0.00010 0.00009 -0.00003 -0.00004 -0.00007 -0.00002 0.00001 0.00002 0.00001 -0.00013 -0.00005 -0.00016 0.00002 -0.00014 0.00001 -0.00004 0.00000 -0.00013 -0.00004 -0.00014 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00008 0.00012 0.00008 -0.00013 0.00004 0.00009 -0.00004 0.00003 0.00001 -0.00011 0.00007 0.00004 -0.00006 0.00012 -0.00006 -0.00005 0.00008 -0.00002 -0.00004 0.00009 -0.00004 0.00001 -0.00017 0.00016 -0.00003 -0.00002 0.00005 0.00002 -0.00006 0.00004 -0.00015 0.00008 0.00006 0.00000 0.00006 -0.00006 0.00001 0.00005 -0.00006 -0.00009 0.00003 0.00006 -0.00007 0.00009 -0.00002 -0.00008 0.00010 -0.00002 -0.00013 -0.00012 0.00024 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00011 0.00001 0.00010 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 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 0.00000 0.00000 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0.00021 -0.00009 -0.00011 0.00029 -0.00018 0.00002 -0.00072 0.00071 -0.00017 -0.00014 0.00031 0.00002 -0.00030 0.00028 -0.00045 0.00031 0.00014 -0.00004 0.00042 -0.00038 0.00003 0.00038 -0.00042 -0.00042 0.00009 0.00033 -0.00032 0.00050 -0.00018 -0.00037 0.00052 -0.00015 -0.00035 -0.00035 0.00070 0.00002 0.00012 -0.00014 0.00001 0.00013 -0.00014 -0.00029 -0.00012 0.00041 0.00015 0.00006 -0.00020 0.00021 0.00003 -0.00023 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00031 0.00003 0.00031 -0.00034 -0.00034 0.00008 0.00026 -0.00027 0.00049 -0.00022 -0.00031 0.00050 -0.00019 -0.00063 -0.00058 0.00121 0.00001 0.00009 -0.00010 0.00000 0.00010 -0.00011 -0.00057 0.00002 0.00055 0.00018 -0.00002 -0.00017 0.00024 -0.00005 -0.00019 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66051 2.71960 2.72243 2.72488 2.50659 2.64291 2.50318 2.64716 2.50423 2.64589 2.76946 2.76697 2.76889 2.70576 2.67947 2.70501 2.68278 2.70486 2.68228 2.68996 2.68585 2.68667 2.63774 2.06475 2.65499 2.06673 2.65533 2.06667 2.65140 2.06595 2.65447 2.06722 2.65406 2.06731 2.67358 2.69034 2.06913 2.69009 2.06919 2.06673 2.06995 2.07000 2.09687 2.09187 2.09445 2.08485 2.08427 2.08607 2.15342 2.02648 2.10328 2.14795 2.02829 2.10695 2.14813 2.02764 2.10741 2.08240 2.09874 2.10204 2.08276 2.10666 2.09376 2.08413 2.10599 2.09306 2.12782 2.07238 2.08299 2.12504 2.07247 2.08568 2.12666 2.07229 2.08424 2.06050 2.09059 2.13210 2.09468 2.06208 2.12642 2.09445 2.06184 2.12689 2.10362 2.06118 2.11839 2.09545 2.06000 2.12774 2.09631 2.05925 2.12763 2.07333 2.05969 2.15016 2.09648 2.09371 2.09300 2.09702 2.09357 2.09260 2.06707 2.12585 2.09027 2.10071 2.09147 2.09101 2.10090 2.09132 2.09096 -3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14158 3.14158 -0.00001 -3.14157 -0.00001 0.00002 3.14158 0.00000 3.14159 0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 -0.00002 -3.14158 0.00000 -3.14158 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00002 0.00000 -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 0.00000 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 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000056 0.002265 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227842e-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 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 21 6 7 8 7 12 6 13 8 14 9 10 11 12 15 14 16 13 17 18 19 20 21 27 22 28 23 29 24 30 25 31 26 32 24 26 33 25 34 35 36 37 1.4074 1.4391 1.4406 1.4419 1.3266 1.3986 1.3246 1.4007 1.3253 1.4001 1.4656 1.4644 1.4654 1.4319 1.4178 1.4314 1.4197 1.4314 1.4194 1.4234 1.4213 1.4217 1.396 1.0927 1.4051 1.0936 1.4053 1.0936 1.4031 1.0932 1.4048 1.094 1.4046 1.094 1.4149 1.4237 1.095 1.4236 1.095 1.0938 1.0954 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 7 7 6 8 2 2 4 2 2 3 2 2 5 6 6 12 7 7 14 8 8 13 3 3 9 4 4 11 5 5 10 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 1 1 15 16 16 26 17 17 25 18 18 21 19 19 23 20 20 22 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 8 12 13 14 4 9 9 3 10 10 5 11 11 12 15 15 14 16 16 13 17 17 9 18 18 11 19 19 10 20 20 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 15 24 24 26 33 33 25 34 34 21 35 35 23 36 36 22 37 37 120.1495 119.8544 119.9961 119.4385 119.3913 119.5069 123.4122 116.0932 120.4946 123.0782 116.2003 120.7215 123.1042 116.1552 120.7406 119.3274 120.2231 120.4495 119.3479 120.6854 119.9667 119.4256 120.6433 119.9312 121.9131 118.7781 119.3088 121.7614 118.749 119.4896 121.8446 118.7463 119.4091 118.1014 119.7582 122.1404 120.0185 118.129 121.8524 120.0016 118.1169 121.8815 120.5477 118.0923 121.36 120.0758 118.0012 121.9229 120.1274 117.9574 121.9151 118.8294 118.0447 123.126 120.1189 119.9551 119.926 120.1505 119.9465 119.903 118.4667 121.8012 119.7321 120.3512 119.8335 119.8153 120.3593 119.8267 119.814 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 7 7 8 8 6 6 8 8 6 6 7 7 12 12 7 7 13 13 6 6 14 14 8 8 2 2 4 4 2 2 3 3 2 2 5 5 6 6 15 15 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 3 3 9 9 4 4 11 11 5 5 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 15 15 16 16 33 33 17 17 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 7 7 12 12 6 6 13 13 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 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 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 25 25 25 4 9 4 9 3 10 3 10 5 11 5 11 2 10 9 18 2 9 11 19 2 11 10 20 12 15 12 15 14 16 14 16 13 17 13 17 3 18 3 18 21 27 21 27 5 20 5 20 22 28 22 28 4 19 4 19 23 29 23 29 24 30 24 30 25 31 25 31 26 32 26 32 1 24 1 24 26 33 26 33 25 34 25 34 21 35 21 35 23 36 23 36 22 37 22 37 18 35 18 35 20 37 20 37 19 36 19 -179.9994 0.0001 0.0 -180.0005 0.0001 180.0001 180.0007 0.0007 -180.0006 0.001 -0.0012 180.0003 -0.0005 179.9995 0.0007 -179.9993 -0.0008 179.9997 0.0006 180.0008 0.0012 -180.0005 -0.0006 -180.0008 0.0 179.9999 -180.0004 -0.0006 -0.0002 180.0 179.9998 0.0 -0.0011 -180.0009 180.0004 0.0006 -0.0004 -180.0005 179.9997 -0.0003 180.0004 0.0005 0.0002 -179.9997 0.0002 -179.9996 -180.0 0.0002 179.9997 -0.0004 -0.0001 -180.0002 0.0004 180.0002 180.0002 -0.0001 -180.0003 -0.0001 0.0 180.0001 -179.9999 0.0001 0.0001 180.0001 -180.0002 -0.0001 0.0001 180.0002 180.0002 0.0001 0.0 -180.0001 -180.0001 0.0 -0.0001 179.9999 -0.0001 -180.0 180.0 0.0001 0.0001 180.0002 -180.0 0.0001 0.0001 -179.9999 -179.9999 0.0002 0.0 -179.9999 -180.0001 0.0 -0.0002 180.0 179.9999 0.0 179.9999 -0.0001 -0.0002 179.9998 0.0002 -179.9999 180.0002 0.0 -0.0002 -180.0002 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.2499031999998 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-141.7035 -122.8671 -152.8724 3.3768 0.0011 0.0001 -2.5558 16.2806 -13.7248 3.3768 0.0011 0.0001 87.4874 36.8886 -0.0218 23.5955 -54.3219 -0.0054 -13.6124 -0.2024 -0.0008 -0.0037 -6656.1377 -4786.1004 -162.1824 61.7792 0.0853 19.5812 0.0146 0.0481 0.0004 -1702.5494 -1209.6562 -1076.8218 -0.0149 0.0261 -0.4004 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 0 327.2499031999998 AuxInfo=1/0/N:22,23,26,25,16,17,20,19,24,18,15,21,10,11,9,14,13,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s15;s16;s17;s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.148627 0.000000 5.606494 2.433372 0.000000 5.122452 2.434164 4.215107 0.000000 8.573437 2.433674 4.215765 4.215196 0.000000 4.913293 1.439101 2.890512 1.324649 3.723973 0.000000 6.386260 1.440643 1.326558 3.727427 2.889225 2.495809 0.000000 7.400614 1.441891 3.727911 2.889931 1.325284 2.493180 2.496299 0.000000 3.699967 2.464607 2.474619 2.423424 4.898183 1.465587 2.808173 3.799546 0.000000 7.831629 2.466363 2.426765 4.900450 2.474733 3.800195 1.464433 2.808823 4.271682 0.000000 7.527082 2.467624 4.900926 2.474241 2.426746 2.805023 3.801886 1.465384 4.269774 4.273283 0.000000 4.208353 2.800247 1.398584 3.711052 5.056469 2.500819 2.353617 4.240952 1.431911 3.710012 5.096712 0.000000 6.495406 2.804617 5.059818 1.400749 3.713773 2.353306 4.244066 2.501463 3.709638 5.100085 1.431409 4.853603 0.000000 8.780304 2.802417 3.713450 5.058479 1.400129 4.240188 2.499678 2.354694 5.097105 1.431445 3.712116 4.852677 4.855559 0.000000 2.413401 3.774442 3.762453 2.852688 6.181199 2.499995 4.224925 4.989395 1.417792 5.688930 5.159422 2.473495 4.253389 6.488269 0.000000 8.473547 3.781354 2.867772 6.189740 3.760791 4.997955 2.506426 4.227111 5.172095 1.419717 5.692146 4.266342 6.495146 2.468772 6.550627 0.000000 8.873452 3.782199 6.189932 3.760145 2.867453 4.223058 4.998574 2.506481 5.688347 5.172703 1.419427 6.491427 2.468047 4.267559 6.536641 6.550692 0.000000 3.696721 4.223572 2.428791 4.886567 6.442913 3.801067 3.641263 5.663831 2.464151 4.855084 6.492243 1.423437 6.136052 6.118084 2.847276 5.102374 7.896325 0.000000 7.078371 4.225714 6.443300 2.428396 4.889737 3.638425 5.664662 3.800729 4.851305 6.494237 2.464103 6.115656 1.421250 6.137810 5.084744 7.898513 2.839288 7.314902 0.000000 10.156256 4.223982 4.889170 6.442649 2.428221 5.661237 3.798978 3.639844 6.491615 2.463515 4.854459 6.135013 6.118194 1.421703 7.892373 2.838719 5.100799 7.317927 7.317913 0.000000 1.407423 4.876616 4.199324 4.246630 7.310222 3.761983 5.002759 6.199484 2.413202 6.438638 6.506119 2.801020 5.647306 7.428670 1.396005 7.066683 7.899336 2.421371 6.461937 8.788600 0.000000 9.878410 4.912166 4.272170 7.346289 4.237628 6.232291 3.790489 5.040414 6.535735 2.446639 6.477487 5.670726 7.467724 2.837781 7.928445 1.405142 7.104607 6.483338 8.827771 2.453839 8.471409 0.000000 9.292170 4.913105 7.346430 4.236909 4.272004 5.036779 6.233459 3.790842 6.473521 6.536621 2.446315 7.464070 2.836423 5.672114 7.089025 7.929211 1.405300 8.825014 2.453819 6.481846 8.483521 8.509516 0.000000 2.419750 5.092648 3.717622 5.113505 7.456903 4.303291 4.807216 6.515755 2.837796 6.126312 7.106121 2.454596 6.479359 7.306792 2.471738 6.480590 8.525219 1.403095 7.474465 8.573201 1.414875 7.870233 9.285732 0.000000 8.483164 5.089493 7.453286 3.715704 5.109045 4.800902 6.511300 4.295391 6.120741 7.101953 2.830074 7.301629 2.448411 6.474070 6.463332 8.521333 2.451754 8.568529 1.404836 7.470120 7.848365 9.281877 1.423579 8.818663 0.000000 10.642972 5.087922 5.108791 7.452678 3.715652 6.508710 4.294162 4.803079 7.100039 2.829803 6.124010 6.471893 7.304425 2.449260 8.517688 2.451327 6.479155 7.470929 8.571279 1.404629 9.242786 1.423693 7.869138 8.815642 8.814221 0.000000 2.673751 4.138781 4.647724 2.524393 6.416559 2.716523 4.886182 5.136447 2.177616 6.323443 4.990613 3.461088 3.853038 6.936995 1.092701 7.323600 6.279205 3.939965 4.416244 8.358323 2.183084 8.665225 6.624509 3.466717 5.820392 9.121001 0.000000 7.972268 4.122917 2.514783 6.402523 4.632977 5.122380 2.698818 4.870192 4.980443 2.162324 6.308219 3.844042 6.923160 3.447349 6.273024 1.093631 7.308055 4.415470 8.344040 3.932017 6.582526 2.189154 8.649726 5.817975 9.106124 3.455364 7.157471 0.000000 9.678545 4.123259 6.402438 4.632113 2.514072 4.865641 5.121713 2.698019 6.304283 4.980030 2.161916 6.919075 3.446682 3.844326 7.294828 6.270184 1.093614 8.342049 3.932565 4.413173 8.617385 6.618713 2.189585 9.109597 3.455833 5.816985 7.151999 7.141909 0.000000 4.596653 4.826898 2.624593 5.837223 6.834652 4.663573 3.947721 6.232113 3.444264 4.920167 7.218858 2.164933 7.016878 6.290885 3.940213 4.854572 8.591368 1.093244 8.258290 7.352479 3.427015 6.162443 9.613145 2.181837 9.464096 7.297380 5.032840 3.993073 8.930035 0.000000 6.557287 4.826605 6.831478 2.621729 5.839130 3.942898 6.230149 4.662107 4.912967 7.218271 3.443745 6.284863 2.162569 7.016783 4.832842 8.590746 3.932953 7.344934 1.093984 8.259724 6.142477 9.613396 3.457880 7.296518 2.189907 9.464927 3.986056 8.928833 5.025977 8.356212 0.000000 10.911806 4.824833 5.838539 6.830774 2.621016 6.226128 4.660231 3.943004 7.215307 3.443144 4.915538 7.013829 6.286817 2.162523 8.583078 3.932427 4.848718 8.259528 7.348181 1.094026 9.574638 3.457886 6.156561 9.467148 7.292084 2.189673 8.942506 5.025474 3.986594 8.362537 8.358458 0.000000 10.484662 5.895188 4.933208 8.323491 5.332517 7.159165 4.673980 6.114963 7.318166 3.439582 7.560016 6.313557 8.516489 3.932751 8.676007 2.170243 8.199307 6.943427 9.889672 3.442643 9.087474 1.094990 9.604303 8.346301 10.370489 2.186629 9.481129 2.529117 7.700504 6.462165 10.650694 4.363330 0.000000 10.376616 5.896104 8.323684 5.331830 4.933008 6.111261 7.159978 4.674138 7.556079 7.318724 3.439255 8.512822 3.931423 6.314606 8.183736 8.675291 2.170318 9.887053 3.442547 6.941593 9.578398 9.124678 1.095021 10.374369 2.186303 8.345853 7.705969 9.465725 2.529613 10.650742 4.363229 6.455963 10.212239 0.000000 2.635311 6.163403 4.612898 6.178028 8.502092 5.396640 5.785257 7.593338 3.931060 7.039643 8.199838 3.457160 7.554229 8.279106 3.448090 7.250163 9.618884 2.186890 8.511125 9.501232 2.175598 8.610193 10.368787 1.093777 9.869779 9.644852 4.352881 6.482537 10.199446 2.548429 8.276035 10.430221 8.984916 11.458992 0.000000 9.071566 6.155491 8.490716 4.595158 6.181393 5.767087 7.584982 5.390758 7.018582 8.197169 3.925427 8.261218 3.440810 7.555598 7.211855 9.616608 3.440953 9.481219 2.168977 8.517449 8.569802 10.370321 2.185644 9.628716 1.095370 9.874811 6.459054 10.194582 4.361801 10.413315 2.528330 8.285971 11.460199 2.514107 10.653324 0.000000 11.733000 6.153866 6.181241 8.490041 4.594807 7.582235 5.389562 5.768768 8.195274 3.925190 7.021553 7.553552 8.263730 3.441508 9.612963 3.440639 7.227621 8.518490 9.483996 2.168745 10.331325 2.185760 8.587005 9.876200 9.624063 1.095401 10.209423 4.361432 6.457659 8.291608 10.414404 2.527922 2.514581 8.959733 10.682007 10.660363 0.000000 0.2449755 0.1868299 0.1059939 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= 272 272 275 275 275 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= 15931 NPrTT= 84015 LenC2= 13511 LenP2D= 43240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 275 275 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.90861080798 -1123.65717649583 0.251434312153 -1124.19786155574 -0.540685059913 -1124.25281759924 -0.054956043498 -1124.27893371069 -0.026116111454 -1124.28277997143 -0.003846260741 -1124.28308680876 -0.000306837325 -1124.28309827128 -0.000011462516 -1124.28311403751 -0.000015766234 -1124.28339036545 -0.000276327939 -1124.28341024849 -0.000019883044 -1124.28340555842 0.000004690076 -1124.28341073718 -0.000005178768 -1124.28341092132 -0.000000184133 -1124.28341092307 -0.000000001758 -1124.28341092323 -0.000000000158 -1124.28341092327 -0.000000000035 -1124.28341092327 -0.000000000006 -1124.28341092 18 1.119553840278e+03 -6.786362012207e+03 2.458837939470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. 7.38297235e-01 -1.92924648e-01 5.45868498e-06 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 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 1 -0.053041489 0.021162457 0.000001618 -0.000708156 -0.000087393 0.000000763 -0.009319102 -0.007450380 -0.000003710 -0.002582403 0.012756987 -0.000000461 0.011776120 -0.004008538 -0.000003967 0.007823827 -0.009397524 -0.000005073 0.002733627 0.011488311 -0.000000948 -0.011048532 -0.003991331 0.000023395 0.005303974 0.007165573 0.000000567 -0.006883373 -0.000297368 0.000004040 0.003679124 -0.005938359 -0.000010423 0.015639472 -0.011371771 -0.000000071 -0.015652280 -0.009981937 0.000001859 -0.001025635 0.018400453 -0.000009319 0.004769319 0.007912770 0.000000634 -0.014348037 -0.003674999 0.000000266 0.010520340 -0.010385161 -0.000004050 0.008991436 -0.005889630 0.000000433 -0.008635585 -0.002442808 0.000001521 0.001934675 0.008762766 0.000001390 0.034601709 -0.015899536 -0.000000224 0.004146158 -0.009961743 -0.000000014 0.006819763 0.008305683 0.000002439 -0.007963596 -0.002028797 -0.000000293 0.000803227 0.013822569 -0.000000478 0.011417688 -0.007925176 0.000002668 0.000050303 -0.001868042 -0.000001500 -0.000855158 0.002108354 -0.000000058 -0.001534985 -0.001770111 0.000001052 0.001672333 0.000139007 -0.000000209 -0.002082463 -0.001122101 0.000000084 0.000195589 0.002474621 -0.000000749 0.000071042 -0.003961457 -0.000000435 0.003318799 0.002021465 -0.000000593 -0.002726784 0.001039546 0.000000395 -0.000591622 0.002751514 0.000000249 0.002730676 -0.000857916 -0.000000800 0.053041489 0.008703111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.29103712942 -1124.29106067958 -0.000023550167 -1124.29106033298 0.000000346608 -1124.29107340504 -0.000013072066 -1124.29107440950 -0.000001004453 -1124.29107444064 -0.000000031148 -1124.29107445980 -0.000000019154 -1124.29107446022 -0.000000000422 -1124.29107446025 -0.000000000034 -1124.29107446026 -0.000000000002 -1124.29107446 10 1.118910368360e+03 -6.770401240014e+03 2.451185834284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.280465 -14.102102 -14.010750 -14.010669 -14.009030 -10.011002 -10.009988 -10.009409 -10.001557 -9.964399 -9.960583 -9.960196 -9.946299 -9.937797 -9.937517 -9.934337 -9.928565 -9.928533 -9.924957 -9.924844 -9.921418 -9.921146 -9.920566 -9.920525 -9.918478 -9.918150 -1.109287 -0.966762 -0.889008 -0.888227 -0.838303 -0.803883 -0.796414 -0.778766 -0.733958 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0.81401 0.75398 0.55321 0.90789 0.95172 0.75404 0.00354 0.18851 0.22853 1.17438 0.81400 0.75401 0.55476 0.95005 0.91054 0.75459 0.14223 0.07516 0.23047 1.17438 0.81400 0.75388 0.55445 0.92708 0.93290 0.75530 0.16657 0.05143 0.23146 1.17451 0.81394 0.77790 0.33758 0.72474 0.92745 0.83674 0.00439 -0.13424 0.19911 1.17440 0.81412 0.75341 0.54436 0.91148 0.94243 0.75282 -0.04382 0.15085 0.24604 1.17440 0.81412 0.75362 0.54437 0.92796 0.92644 0.75190 0.07169 0.03487 0.24561 1.17436 0.81411 0.75295 0.55383 0.94964 0.90712 0.76813 0.13108 0.06303 0.24579 1.17443 0.81412 0.75850 0.53137 0.91333 0.94644 0.73781 -0.04922 0.14371 0.24028 1.17443 0.81412 0.75846 0.53116 0.93944 0.92022 0.73790 0.10490 -0.01019 0.24050 0.50287 0.19365 0.51015 0.21135 0.50996 0.21054 0.51141 0.22183 0.51211 0.22485 0.51224 0.22580 0.51511 0.25038 0.51507 0.25027 0.50886 0.22906 0.51502 0.24945 0.51509 0.24992 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 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 H -0.199081 -0.353293 -0.033856 -0.039876 -0.037742 0.077449 0.079671 0.074144 0.190528 0.149914 0.149785 0.074759 0.087389 0.084896 -0.499045 -0.337251 -0.336937 -0.329807 -0.360202 -0.361446 0.337883 -0.246104 -0.244989 -0.360030 -0.210784 -0.210950 0.303482 0.278493 0.279505 0.266756 0.263039 0.261952 0.234504 0.234660 0.262079 0.235521 0.234985 0.00000 9.38181800e-01 -2.23090565e-01 5.02461434e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3846 -0.5670 0.0000 2.4511 -145.1387 -122.7030 -153.4328 3.6782 0.0000 -0.0001 -4.7138 17.7218 -13.0080 3.6782 0.0000 -0.0001 111.9237 37.7025 -0.0275 23.7521 -57.2015 -0.0101 -13.5450 -0.2146 -0.0070 0.0013 -6844.5436 -4787.7492 -163.4472 80.2298 0.0390 26.0795 0.0028 0.0345 -0.0011 -1707.6456 -1224.2510 -1084.1643 -0.0048 0.0079 2.7425 0 -1124.2910745 8.799E-9 1.118E-4 -3.5046319,13.1757502,-9.6711183,2.7346763,0.0000005,-0.0000517 C01 [X(C21H11F1N4)] 0.9381818 -0.2230906 0.0000005 @ -0.000214832 0.000100330 -0.000000019 0.000067222 -0.000018364 -0.000000953 0.000129745 0.000115711 0.000000774 0.000107735 -0.000145975 0.000000743 -0.000196903 0.000027541 -0.000001433 -0.000210044 -0.000035669 -0.000001448 0.000010172 -0.000189106 -0.000000027 0.000128933 0.000188651 0.000003445 0.000131078 -0.000087717 0.000000309 -0.000127086 -0.000020369 -0.000000328 0.000039212 -0.000098380 -0.000000812 -0.000149869 0.000272953 -0.000000075 0.000201166 0.000072917 0.000000095 -0.000067820 -0.000155275 -0.000000208 -0.000304709 0.000197784 -0.000000044 0.000141975 0.000057627 0.000000230 -0.000117658 0.000096747 -0.000000320 0.000026143 -0.000128644 -0.000000248 -0.000057830 0.000082239 0.000000033 0.000102835 0.000021107 0.000000139 0.000659790 -0.000191478 -0.000000018 -0.000142698 -0.000008040 -0.000000115 0.000067800 -0.000099646 0.000000050 -0.000247310 0.000008497 0.000000068 -0.000069146 -0.000137969 -0.000000061 -0.000087015 0.000147730 0.000000276 -0.000002130 -0.000042067 0.000000171 0.000009665 -0.000060212 -0.000000133 0.000039444 0.000042366 0.000000007 0.000010419 0.000002037 0.000000012 0.000061514 0.000038592 -0.000000041 0.000003713 -0.000071080 -0.000000015 0.000006851 0.000035376 -0.000000024 -0.000033340 -0.000010144 0.000000154 0.000073303 0.000008267 -0.000000077 0.000021400 0.000001936 -0.000000077 -0.000011725 -0.000018274 -0.000000028 327.2499031999998 AuxInfo=1/0/N:22,23,26,25,16,17,20,19,24,18,15,21,10,11,9,14,13,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s15;s16;s17;s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200167 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H11FN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.2499031999998 0 1 AuxInfo=1/0/N:22,23,26,25,16,17,20,19,24,18,15,21,10,11,9,14,13,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s15;s16;s17;s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28506.inp" -scrdir="/scratch/" chk=000200167-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 000200167 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 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 1 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 1.0078250 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 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| 0.000661 0.000111 0.002954 0.000770 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.523757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.0139734894 282 668 282 87 87 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 0 327.2499031999998 AuxInfo=1/0/N:22,23,26,25,16,17,20,19,24,18,15,21,10,11,9,14,13,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s15;s16;s17;s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.148627 0.000000 5.606494 2.433372 0.000000 5.122453 2.434164 4.215107 0.000000 8.573437 2.433674 4.215765 4.215195 0.000000 4.913293 1.439102 2.890512 1.324650 3.723973 0.000000 6.386260 1.440643 1.326558 3.727427 2.889225 2.495809 0.000000 7.400614 1.441891 3.727912 2.889931 1.325284 2.493180 2.496300 0.000000 3.699968 2.464606 2.474619 2.423424 4.898182 1.465587 2.808173 3.799546 0.000000 7.831629 2.466363 2.426765 4.900450 2.474734 3.800195 1.464433 2.808823 4.271681 0.000000 7.527082 2.467624 4.900926 2.474240 2.426746 2.805023 3.801886 1.465384 4.269774 4.273283 0.000000 4.208354 2.800247 1.398584 3.711052 5.056468 2.500818 2.353617 4.240952 1.431911 3.710011 5.096712 0.000000 6.495406 2.804618 5.059818 1.400748 3.713773 2.353306 4.244066 2.501463 3.709638 5.100085 1.431409 4.853603 0.000000 8.780304 2.802417 3.713450 5.058479 1.400130 4.240188 2.499678 2.354694 5.097105 1.431445 3.712116 4.852676 4.855559 0.000000 2.413401 3.774442 3.762453 2.852688 6.181198 2.499995 4.224925 4.989395 1.417792 5.688930 5.159422 2.473495 4.253389 6.488269 0.000000 8.473548 3.781354 2.867773 6.189740 3.760791 4.997955 2.506426 4.227111 5.172095 1.419717 5.692146 4.266342 6.495147 2.468771 6.550628 0.000000 8.873451 3.782199 6.189932 3.760144 2.867453 4.223058 4.998575 2.506481 5.688347 5.172703 1.419428 6.491427 2.468047 4.267559 6.536641 6.550692 0.000000 3.696721 4.223573 2.428791 4.886567 6.442913 3.801067 3.641263 5.663832 2.464151 4.855085 6.492242 1.423438 6.136052 6.118084 2.847276 5.102375 7.896325 0.000000 7.078371 4.225713 6.443299 2.428395 4.889737 3.638425 5.664662 3.800729 4.851305 6.494237 2.464103 6.115655 1.421250 6.137810 5.084743 7.898513 2.839287 7.314902 0.000000 10.156256 4.223982 4.889170 6.442648 2.428221 5.661237 3.798978 3.639844 6.491614 2.463515 4.854459 6.135013 6.118194 1.421703 7.892373 2.838719 5.100799 7.317927 7.317912 0.000000 1.407422 4.876617 4.199325 4.246630 7.310222 3.761983 5.002760 6.199485 2.413203 6.438639 6.506119 2.801020 5.647306 7.428671 1.396006 7.066684 7.899336 2.421371 6.461937 8.788601 0.000000 9.878411 4.912166 4.272171 7.346289 4.237628 6.232291 3.790489 5.040415 6.535734 2.446639 6.477487 5.670726 7.467725 2.837780 7.928445 1.405142 7.104607 6.483339 8.827771 2.453839 8.471410 0.000000 9.292170 4.913106 7.346430 4.236909 4.272003 5.036780 6.233459 3.790841 6.473522 6.536622 2.446315 7.464070 2.836423 5.672114 7.089025 7.929211 1.405299 8.825014 2.453820 6.481845 8.483521 8.509516 0.000000 2.419750 5.092647 3.717622 5.113505 7.456903 4.303290 4.807215 6.515754 2.837796 6.126312 7.106120 2.454596 6.479358 7.306791 2.471738 6.480590 8.525218 1.403095 7.474464 8.573200 1.414874 7.870233 9.285731 0.000000 8.483164 5.089493 7.453286 3.715704 5.109045 4.800902 6.511300 4.295391 6.120741 7.101953 2.830074 7.301629 2.448410 6.474070 6.463331 8.521333 2.451753 8.568529 1.404836 7.470120 7.848365 9.281877 1.423579 8.818662 0.000000 10.642972 5.087922 5.108791 7.452677 3.715652 6.508710 4.294162 4.803079 7.100038 2.829803 6.124010 6.471892 7.304425 2.449260 8.517687 2.451327 6.479155 7.470929 8.571278 1.404629 9.242786 1.423693 7.869137 8.815641 8.814221 0.000000 2.673750 4.138781 4.647724 2.524394 6.416559 2.716523 4.886182 5.136447 2.177616 6.323443 4.990613 3.461088 3.853038 6.936995 1.092700 7.323601 6.279205 3.939965 4.416245 8.358323 2.183084 8.665225 6.624510 3.466716 5.820392 9.121001 0.000000 7.972268 4.122917 2.514783 6.402523 4.632977 5.122380 2.698818 4.870193 4.980442 2.162324 6.308219 3.844042 6.923160 3.447349 6.273025 1.093631 7.308056 4.415471 8.344040 3.932017 6.582527 2.189154 8.649726 5.817975 9.106124 3.455364 7.157472 0.000000 9.678546 4.123260 6.402439 4.632113 2.514072 4.865642 5.121713 2.698019 6.304283 4.980031 2.161917 6.919075 3.446682 3.844326 7.294828 6.270185 1.093615 8.342050 3.932565 4.413173 8.617386 6.618712 2.189585 9.109597 3.455834 5.816984 7.152000 7.141909 0.000000 4.596653 4.826897 2.624593 5.837223 6.834652 4.663573 3.947721 6.232113 3.444263 4.920167 7.218858 2.164933 7.016878 6.290885 3.940213 4.854572 8.591368 1.093244 8.258290 7.352480 3.427015 6.162443 9.613145 2.181837 9.464096 7.297380 5.032839 3.993073 8.930036 0.000000 6.557286 4.826605 6.831478 2.621729 5.839130 3.942898 6.230149 4.662107 4.912967 7.218272 3.443745 6.284863 2.162569 7.016784 4.832842 8.590746 3.932953 7.344934 1.093985 8.259725 6.142477 9.613397 3.457880 7.296517 2.189907 9.464927 3.986056 8.928833 5.025978 8.356212 0.000000 10.911806 4.824833 5.838539 6.830774 2.621016 6.226128 4.660230 3.943004 7.215307 3.443144 4.915538 7.013828 6.286817 2.162523 8.583077 3.932427 4.848718 8.259528 7.348180 1.094025 9.574638 3.457885 6.156560 9.467147 7.292084 2.189672 8.942506 5.025474 3.986594 8.362537 8.358458 0.000000 10.484662 5.895189 4.933208 8.323492 5.332518 7.159165 4.673980 6.114964 7.318166 3.439582 7.560016 6.313557 8.516489 3.932751 8.676007 2.170243 8.199308 6.943428 9.889672 3.442643 9.087475 1.094991 9.604303 8.346301 10.370489 2.186629 9.481129 2.529117 7.700504 6.462165 10.650695 4.363329 0.000000 10.376617 5.896105 8.323685 5.331830 4.933008 6.111262 7.159978 4.674138 7.556080 7.318724 3.439256 8.512822 3.931423 6.314607 8.183736 8.675291 2.170318 9.887054 3.442547 6.941593 9.578399 9.124678 1.095021 10.374370 2.186304 8.345853 7.705970 9.465725 2.529613 10.650743 4.363230 6.455964 10.212239 0.000000 2.635311 6.163403 4.612898 6.178028 8.502091 5.396639 5.785257 7.593338 3.931060 7.039643 8.199838 3.457160 7.554229 8.279105 3.448091 7.250164 9.618884 2.186890 8.511125 9.501231 2.175598 8.610193 10.368787 1.093778 9.869779 9.644851 4.352880 6.482537 10.199446 2.548428 8.276035 10.430220 8.984916 11.458993 0.000000 9.071565 6.155490 8.490716 4.595158 6.181392 5.767087 7.584982 5.390758 7.018582 8.197170 3.925427 8.261218 3.440810 7.555598 7.211854 9.616608 3.440952 9.481219 2.168977 8.517449 8.569802 10.370321 2.185645 9.628716 1.095370 9.874811 6.459055 10.194582 4.361801 10.413315 2.528330 8.285971 11.460199 2.514107 10.653323 0.000000 11.733000 6.153866 6.181241 8.490041 4.594807 7.582235 5.389562 5.768768 8.195274 3.925190 7.021553 7.553551 8.263730 3.441507 9.612963 3.440638 7.227621 8.518490 9.483996 2.168745 10.331325 2.185759 8.587005 9.876200 9.624063 1.095402 10.209423 4.361433 6.457659 8.291608 10.414404 2.527922 2.514581 8.959733 10.682007 10.660363 0.000000 C21H11FN4 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 0 327.2499031999998 AuxInfo=1/0/N:22,23,26,25,16,17,20,19,24,18,15,21,10,11,9,14,13,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s15;s16;s17;s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2449755 0.1868299 0.1059939 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= 15931 NPrTT= 84015 LenC2= 13511 LenP2D= 43240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 275 275 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.92786519356 -1124.00620862859 -0.078343435023 -1124.16626392249 -0.160055293900 -1123.37502056844 0.791243354042 -1124.22387137486 -0.848850806420 -1124.28503421428 -0.061162839419 -1124.29042241615 -0.005388201866 -1124.29074002197 -0.000317605826 -1124.29076866877 -0.000028646794 -1124.29077848911 -0.000009820339 -1124.29104679784 -0.000268308735 -1124.29106545356 -0.000018655721 -1124.29106281805 0.000002635511 -1124.29106569570 -0.000002877651 -1124.29106578285 -0.000000087142 -1124.29106578375 -0.000000000906 -1124.29106578393 -0.000000000179 -1124.29106578396 -0.000000000028 -1124.29106578391 0.000000000046 -1124.29106578 19 1.118910398610e+03 -6.770401298768e+03 2.451185860884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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= 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= 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= 740000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.64D+03 2.71D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 3.97D+02 3.98D+00. 111 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.83D+00 1.27D-01. 111 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.54D-03 2.67D-03. 104 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.91D-07 5.00D-05. 27 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.07D-10 1.04D-06. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.38D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 577 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.119 1.952 410.072 -0.003 0.000 91.582 929.241 6.639 923.622 -0.007 0.000 144.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5949.500S Sun Nov 5 13:31:51 2017 -24.28047 -14.10210 -14.01075 -14.01067 -14.00903 -10.01100 -10.00999 -10.00941 -10.00156 -9.96440 -9.96058 -9.96020 -9.94630 -9.93780 -9.93752 -9.93434 -9.92857 -9.92853 -9.92496 -9.92484 -9.92142 -9.92115 -9.92057 -9.92052 -9.91848 -9.91815 -1.10929 -0.96676 -0.88901 -0.88823 -0.83830 -0.80388 -0.79641 -0.77876 -0.73396 -0.72999 -0.71089 -0.69013 -0.68567 -0.67731 -0.63517 -0.63047 -0.61633 -0.57324 -0.56273 -0.56211 -0.54744 -0.54281 -0.52211 -0.52015 -0.49118 -0.48309 -0.46233 -0.44926 -0.44625 -0.44432 -0.43013 -0.42688 -0.41978 -0.41069 -0.40414 -0.40135 -0.40059 -0.39305 -0.39044 -0.37590 -0.37431 -0.37196 -0.35733 -0.34086 -0.33660 -0.33418 -0.32698 -0.32660 -0.32565 -0.32172 -0.31800 -0.27890 -0.26605 -0.26103 -0.24996 -0.24140 -0.23141 -0.22969 -0.22761 -0.22421 -0.18741 -0.10233 -0.09874 -0.09788 -0.04898 -0.04119 -0.03913 -0.00372 -0.00229 0.02532 0.04230 0.08096 0.09044 0.09756 0.10031 0.10317 0.10935 0.11731 0.12458 0.12759 0.12790 0.13192 0.13480 0.13861 0.14625 0.14803 0.15779 0.15924 0.16038 0.17127 0.17778 0.18769 0.20188 0.20629 0.20820 0.20972 0.22187 0.22405 0.22723 0.23621 0.24817 0.24974 0.25628 0.25629 0.26111 0.26525 0.27759 0.27916 0.28229 0.28739 0.29322 0.29589 0.29873 0.30027 0.30871 0.32359 0.32598 0.32743 0.32946 0.33021 0.33068 0.33279 0.34631 0.34834 0.35145 0.35675 0.35795 0.36118 0.36754 0.37022 0.37105 0.37248 0.37569 0.38839 0.39117 0.39128 0.39197 0.39548 0.40335 0.40374 0.41076 0.41454 0.41824 0.42334 0.42976 0.43281 0.44437 0.45281 0.46364 0.46666 0.47006 0.49393 0.51341 0.51728 0.52286 0.53299 0.54208 0.54628 0.55020 0.57282 0.57599 0.58510 0.58578 0.59074 0.60649 0.61022 0.61242 0.62317 0.63320 0.63678 0.64955 0.67603 0.67842 0.69002 0.69121 0.69236 0.69270 0.70145 0.70664 0.74435 0.75135 0.77197 0.77239 0.80079 0.80816 0.86237 0.88968 0.89134 0.89685 0.90477 0.91532 0.91889 0.93156 0.94826 0.95218 0.95564 0.97860 0.98477 0.99622 1.00461 1.00643 1.01259 1.02079 1.02295 1.03166 1.07190 1.07826 1.11993 1.13583 1.14024 1.14318 1.14863 1.16876 1.18080 1.21104 1.21905 1.22116 1.22922 1.23650 1.30917 1.33157 1.33276 1.41186 1.44061 1.46644 1.49169 1.52316 1.53005 1.54933 1.93669 22.24042 22.35647 22.37293 22.47750 22.50243 22.50998 22.54807 22.56740 22.56827 22.60290 22.60331 22.60467 22.65881 22.66857 22.67282 22.68828 22.69218 22.70201 22.76300 22.76747 22.77677 31.47807 31.56486 31.56708 31.58246 52.98645 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 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 H -0.199082 -0.353272 -0.033857 -0.039874 -0.037731 0.077455 0.079657 0.074132 0.190527 0.149909 0.149777 0.074761 0.087407 0.084867 -0.499044 -0.337243 -0.336951 -0.329810 -0.360198 -0.361435 0.337879 -0.246102 -0.244987 -0.360026 -0.210784 -0.210948 0.303481 0.278492 0.279509 0.266758 0.263037 0.261950 0.234504 0.234659 0.262078 0.235521 0.234984 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 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 -0.199082 -0.353272 -0.033857 -0.039874 -0.037731 0.077455 0.079657 0.074132 0.190527 0.149909 0.149777 0.074761 0.087407 0.084867 -0.195563 -0.058750 -0.057442 -0.063053 -0.097161 -0.099485 0.337879 -0.011599 -0.010328 -0.097948 0.024736 0.024036 0.00000 -9.39507538e-01 -2.17332273e-01 -9.63315160e-07 4.15118901e+02 1.95244098e+00 4.10071782e+02 -3.34670763e-03 -3.72075387e-05 9.15820562e+01 -7.9835 -0.0012 0.0004 0.0014 2.3638 4.3043 45.8941 56.5506 63.5969 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 45.8890 56.5473 63.5952 96.4100 131.5362 147.6527 160.4563 167.4404 218.5190 260.0313 284.1259 285.6060 312.3745 324.6413 334.2974 366.6283 382.1721 418.5391 440.0803 441.8719 490.8167 494.5105 526.1496 531.4431 536.7728 543.9369 569.0819 575.9940 594.6853 620.4530 648.4555 665.3393 665.4881 670.8471 676.3678 705.2791 763.1061 765.4170 769.9845 781.8231 782.3055 799.1967 810.6843 816.8890 833.8669 883.4238 894.4681 895.3821 897.7404 914.2964 937.0680 961.0641 978.5856 979.4372 1002.3840 1002.8515 1004.2323 1022.2465 1033.2396 1075.2944 1083.4323 1105.8755 1124.2661 1131.2415 1157.0789 1166.2765 1170.1923 1208.6055 1213.8743 1219.0937 1241.2467 1251.9408 1269.1024 1296.5068 1313.8788 1317.0999 1380.4909 1396.3562 1399.1247 1430.6579 1446.7664 1450.3386 1462.3183 1469.0793 1473.9089 1489.1994 1560.9370 1562.0888 1566.1490 1581.4248 1583.9303 1618.4543 1619.0594 1623.3207 3136.9825 3137.6395 3153.6217 3153.8124 3164.9624 3169.1606 3169.2297 3177.1526 3177.3499 3183.4597 3185.1989 7.3584 4.8954 5.8312 4.2919 7.6791 6.4709 5.2445 5.4832 7.6891 8.0378 5.9227 9.1998 5.5535 7.2166 7.5414 6.6711 5.7408 5.9366 3.4102 3.3912 4.0002 8.8615 3.5535 8.2112 8.3065 3.6114 3.9113 8.3696 7.6452 8.5888 7.3117 5.1727 6.7616 7.8646 6.6650 4.9654 3.7666 7.2535 4.1143 1.3658 1.3670 4.3659 6.4947 7.2811 1.5882 7.0479 1.4835 1.4694 7.9222 1.4614 6.0801 1.3420 1.3698 1.3712 1.3349 1.3350 3.8959 2.1493 1.9576 3.0305 3.6298 1.6409 1.6638 1.9348 2.5805 1.1336 1.1813 3.2473 2.7060 2.6134 2.5938 1.8011 2.0818 2.8604 3.0882 2.4275 7.5780 10.5628 10.1494 3.8118 2.5509 2.7478 4.1606 3.3144 3.6420 7.5077 7.5090 7.1425 8.0127 9.0451 9.3827 7.5158 7.4679 7.6679 1.0864 1.0864 1.0907 1.0906 1.0887 1.0951 1.0951 1.0995 1.0992 1.0951 1.0958 0.0091 0.0092 0.0139 0.0235 0.0783 0.0831 0.0796 0.0906 0.2163 0.3202 0.2817 0.4421 0.3193 0.4481 0.4966 0.5283 0.4940 0.6127 0.3891 0.3901 0.5678 1.2768 0.5796 1.3664 1.4101 0.6295 0.7463 1.6360 1.5930 1.9481 1.8115 1.3491 1.7643 2.0853 1.7965 1.4552 1.2923 2.5038 1.4372 0.4919 0.4929 1.6430 2.5149 2.8627 0.6507 3.2408 0.6993 0.6941 3.7618 0.7198 3.1456 0.7303 0.7729 0.7750 0.7902 0.7911 2.3149 1.3233 1.2313 2.0645 2.5103 1.1824 1.2390 1.4588 2.0355 0.9085 0.9531 2.7947 2.3492 2.2884 2.3545 1.6633 1.9755 2.8329 3.1410 2.4811 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