Gaussian 09 GINC-KIMIK2063 CBGUSER 000184500 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,15,16,17,18,8,6,7,2,3,4,5,9,10,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4s5;s1s4;s1s5;s2;s3;s6;s7;s6;s7;s9s15;s10s16;s11;s12;s13s19;s14s20;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20453.inp" -scrdir="/scratch/" chk=000184500.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 000184500 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 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 1 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 1.0078250 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 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 R43 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 9 10 4 6 11 5 7 12 8 9 8 10 13 15 14 16 23 17 18 19 24 25 20 26 27 21 28 29 22 30 31 17 32 18 33 34 35 21 36 22 37 38 39 1.3598 1.3598 1.4522 1.3717 1.5061 1.4522 1.3717 1.5061 1.4029 1.4394 1.4029 1.4394 1.5051 1.4446 1.5051 1.4446 1.0902 1.4482 1.4482 1.4988 1.1142 1.1142 1.4988 1.1142 1.1142 1.4977 1.1141 1.1141 1.4977 1.1141 1.1141 1.3581 1.0904 1.3581 1.0904 1.0912 1.0912 1.3346 1.0893 1.3346 1.0893 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 4 4 6 5 5 7 2 2 8 3 3 8 2 2 13 3 3 14 4 4 5 1 1 4 1 1 5 2 2 2 19 19 24 3 3 3 20 20 26 6 6 6 21 21 28 7 7 7 22 22 30 6 6 17 7 7 18 9 9 15 10 10 16 11 11 21 12 12 22 13 13 19 14 14 20 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 10 6 11 11 7 12 12 8 9 9 8 10 10 13 15 15 14 16 16 5 23 23 4 17 17 5 18 18 19 24 25 24 25 25 20 26 27 26 27 27 21 28 29 28 29 29 22 30 31 30 31 31 17 32 32 18 33 33 15 34 34 16 35 35 21 36 36 22 37 37 19 38 38 20 39 39 118.9281 119.9809 118.2807 121.7385 119.981 118.2805 121.7385 123.9042 118.6763 117.4194 123.9043 118.6763 117.4194 122.799 120.6873 116.5137 122.7991 120.6874 116.5135 121.1287 119.4354 119.4358 122.5521 117.9357 119.5122 122.5522 117.9358 119.512 114.587 109.1362 109.1384 108.6879 108.6889 106.2775 114.587 109.1364 109.1382 108.6886 108.6883 106.2776 114.2983 109.1715 109.1771 109.0572 109.0606 105.7258 114.2983 109.1781 109.1705 109.0607 109.0571 105.7259 121.2707 118.04 120.6892 121.2707 118.0399 120.6894 119.8725 117.5434 122.5841 119.8727 117.5432 122.5841 123.4352 114.6512 121.9136 123.4351 114.6513 121.9136 123.142 114.8667 121.9914 123.142 114.8667 121.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 9 9 6 6 11 11 4 4 11 11 4 4 4 6 6 6 7 7 12 12 5 5 12 12 5 5 5 7 7 7 2 2 9 9 2 2 8 8 3 3 10 10 3 3 8 8 2 2 2 15 15 15 2 2 13 13 3 3 3 16 16 16 3 3 14 14 1 1 4 4 1 1 5 5 2 2 24 24 25 25 3 3 26 26 27 27 6 6 28 28 29 29 7 7 30 30 31 31 6 6 32 32 7 7 33 33 11 11 36 36 12 12 37 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 9 9 10 10 4 4 4 4 6 6 6 6 11 11 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 4 17 5 18 8 9 8 9 13 15 13 15 19 24 25 19 24 25 8 10 8 10 14 16 14 16 20 26 27 20 26 27 5 23 5 23 1 17 1 17 4 23 4 23 1 18 1 18 21 28 29 21 28 29 17 32 17 32 22 30 31 22 30 31 18 33 18 33 15 34 15 34 16 35 16 35 21 36 21 36 21 36 22 37 22 37 22 37 19 38 19 38 19 38 20 39 20 39 20 39 9 34 9 34 10 35 10 35 13 38 13 38 14 39 14 39 -0.0002 179.9979 -0.0005 -179.9982 179.992 -0.0064 -0.0107 179.9909 -179.9913 0.0061 0.0115 -179.9911 -179.9785 -57.8554 57.8954 0.0187 122.1418 -122.1073 -179.9914 0.0064 0.0081 -179.9942 179.989 -0.0071 -0.0105 179.9935 179.9484 -57.9275 57.8234 -0.0521 122.072 -122.1772 179.9982 -0.0039 -0.0034 179.9945 -179.9993 0.0026 0.0021 -179.996 -179.9995 0.0026 0.0027 -179.9952 -179.9987 -0.001 -0.0007 179.9969 -0.0375 122.3915 -122.4752 179.965 -57.606 57.5273 -0.0019 179.997 179.9957 -0.0054 0.0686 122.5071 -122.3594 -179.9351 -57.4966 57.6368 0.0024 -179.9973 -179.9939 0.0064 -179.9966 0.0036 0.0016 -179.9982 179.9941 -0.0055 -0.0036 179.9967 -0.0221 179.9767 -122.3887 57.61 122.3481 -57.6532 0.0564 -179.944 -122.3109 57.6887 122.4258 -57.5745 0.0347 -179.9668 -122.4565 57.5419 122.5358 -57.4657 -0.0657 179.9362 -122.5681 57.4338 122.4242 -57.574 -0.0021 179.9977 179.9991 -0.0011 0.0031 -179.9973 -179.9973 0.0023 -0.0055 179.9961 179.9958 -0.0026 0.0037 -179.9983 -179.9959 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 13861 NPrTT= 71389 LenC2= 12042 LenP2D= 38853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.93D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.00740 0.01086 0.01086 0.01272 0.01273 0.01481 0.01482 0.01548 0.01554 0.01589 0.01596 0.01605 0.01649 0.01662 0.01699 0.01730 0.01817 0.01911 0.01911 0.01980 0.01981 0.01992 0.01992 0.02050 0.02144 0.02229 0.02231 0.03923 0.03924 0.04680 0.04680 0.06598 0.06665 0.06734 0.06735 0.10262 0.10366 0.10367 0.10369 0.11259 0.11259 0.11466 0.11467 0.12624 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16165 0.21962 0.21989 0.22190 0.22389 0.22694 0.22815 0.23665 0.24157 0.24388 0.24657 0.24747 0.24962 0.25000 0.25000 0.25055 0.30477 0.30608 0.30614 0.31308 0.32161 0.32161 0.32161 0.32165 0.32172 0.32173 0.32174 0.32179 0.32239 0.32246 0.32338 0.32842 0.34669 0.34669 0.34740 0.34764 0.34765 0.34794 0.34893 0.34896 0.34899 0.35135 0.35839 0.36593 0.36738 0.37455 0.38092 0.38682 0.39744 0.43299 0.44643 0.46143 0.46888 0.51119 0.51926 0.52067 0.52237 0.56884 0.57476 RFO step: Lambda=-2.00696994D-05. 1 2 3 0.00144034 0.00000290 0.00000000 0.00000277 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.58807 2.58807 2.74591 2.64062 2.88141 2.74592 2.64061 2.88141 2.68085 2.75730 2.68085 2.75731 2.87673 2.73163 2.87673 2.73164 2.06604 2.71941 2.71941 2.86140 2.10174 2.10175 2.86140 2.10176 2.10173 2.85713 2.10106 2.10104 2.85713 2.10103 2.10107 2.61765 2.07379 2.61765 2.07379 2.06737 2.06737 2.56071 2.07559 2.56071 2.07559 2.07545 2.07545 2.06587 2.08488 2.07425 2.12405 2.08488 2.07425 2.12405 2.14880 2.09033 2.04406 2.14880 2.09033 2.04406 2.14179 2.09620 2.04519 2.14179 2.09620 2.04519 2.11384 2.08467 2.08467 2.14927 2.05799 2.07592 2.14927 2.05799 2.07592 1.99688 1.91325 1.91326 1.90186 1.90188 1.82918 1.99688 1.91325 1.91327 1.90188 1.90185 1.82918 1.99580 1.90575 1.90580 1.91130 1.91136 1.82615 1.99580 1.90581 1.90574 1.91137 1.91129 1.82615 2.12615 2.06066 2.09637 2.12616 2.06066 2.09637 2.09288 2.04842 2.14189 2.09288 2.04841 2.14189 2.15893 2.03019 2.09407 2.15893 2.03019 2.09407 2.14892 2.03867 2.09559 2.14892 2.03867 2.09559 0.00000 3.14159 0.00002 -3.14156 3.14155 -0.00002 -0.00006 3.14155 -3.14151 0.00004 0.00011 -3.14153 -3.14125 -0.99910 0.99974 0.00032 2.14247 -2.14188 -3.14149 0.00006 0.00010 -3.14153 3.14146 -0.00008 -0.00014 3.14152 3.14087 -1.00013 0.99870 -0.00073 2.14146 -2.14289 3.14159 -0.00004 -0.00002 3.14154 3.14157 -0.00001 0.00000 -3.14159 3.14159 0.00003 0.00004 -3.14152 -3.14159 -0.00001 -0.00004 3.14154 -0.00049 2.14751 -2.14860 3.14115 -0.99404 0.99304 -0.00003 3.14157 3.14152 -0.00006 0.00094 2.14908 -2.14703 -3.14071 -0.99257 0.99451 0.00004 -3.14156 -3.14149 0.00009 -3.14156 0.00003 0.00002 -3.14157 3.14156 -0.00004 -0.00003 3.14157 -0.00036 3.14123 -2.14868 0.99291 2.14800 -0.99360 0.00079 -3.14080 -2.14754 0.99405 2.14913 -0.99246 0.00046 -3.14117 -2.14453 0.99703 2.14556 -0.99607 -0.00090 3.14073 -2.14602 0.99561 2.14407 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0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.58868 2.58868 2.74393 2.64286 2.88097 2.74393 2.64286 2.88097 2.68124 2.75848 2.68124 2.75848 2.87686 2.72803 2.87686 2.72803 2.06547 2.71727 2.71727 2.85884 2.10185 2.10186 2.85884 2.10187 2.10185 2.85419 2.10114 2.10112 2.85419 2.10111 2.10114 2.61890 2.07356 2.61890 2.07356 2.06714 2.06714 2.56085 2.07535 2.56085 2.07535 2.07511 2.07511 2.06614 2.08450 2.07571 2.12297 2.08450 2.07571 2.12297 2.14897 2.09123 2.04299 2.14897 2.09123 2.04299 2.14209 2.09545 2.04564 2.14209 2.09545 2.04564 2.11549 2.08385 2.08385 2.14938 2.05879 2.07501 2.14938 2.05879 2.07501 1.99682 1.91306 1.91305 1.90212 1.90213 1.82911 1.99682 1.91305 1.91307 1.90214 1.90212 1.82911 1.99535 1.90523 1.90526 1.91214 1.91218 1.82603 1.99535 1.90527 1.90522 1.91219 1.91212 1.82603 2.12733 2.06290 2.09295 2.12733 2.06290 2.09295 2.09284 2.05178 2.13857 2.09284 2.05178 2.13857 2.15992 2.03309 2.09018 2.15992 2.03309 2.09018 2.14922 2.04236 2.09160 2.14922 2.04236 2.09160 0.00001 3.14159 0.00001 -3.14157 3.14156 -0.00002 -0.00004 3.14157 -3.14154 0.00003 0.00006 -3.14156 -3.14132 -0.99900 0.99953 0.00027 2.14259 -2.14206 -3.14150 0.00006 0.00009 -3.14154 3.14148 -0.00006 -0.00011 3.14153 3.14102 -0.99983 0.99870 -0.00057 2.14176 -2.14289 -3.14159 -0.00003 -0.00002 3.14155 3.14157 -0.00001 -0.00001 -3.14158 -3.14159 0.00003 0.00004 -3.14153 3.14159 -0.00002 -0.00003 3.14154 -0.00037 2.14800 -2.14881 3.14125 -0.99356 0.99280 -0.00002 3.14157 3.14155 -0.00004 0.00074 2.14922 -2.14760 -3.14090 -0.99242 0.99395 0.00003 -3.14156 -3.14152 0.00008 -3.14156 0.00003 0.00002 -3.14158 3.14156 -0.00003 -0.00002 3.14158 -0.00029 3.14129 -2.14853 0.99306 2.14794 -0.99365 0.00062 -3.14096 -2.14761 0.99399 2.14887 -0.99272 0.00035 -3.14126 -2.14428 0.99729 2.14505 -0.99656 -0.00071 3.14092 -2.14544 0.99619 2.14389 -0.99767 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00002 3.14159 3.14158 0.00000 0.00003 3.14159 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000977 0.000195 0.008135 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.380667e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 9 10 4 6 11 5 7 12 8 9 8 10 13 15 14 16 23 17 18 19 24 25 20 26 27 21 28 29 22 30 31 17 32 18 33 34 35 21 36 22 37 38 39 1.3695 1.3695 1.4531 1.3974 1.5248 1.4531 1.3974 1.5248 1.4186 1.4591 1.4186 1.4591 1.5223 1.4455 1.5223 1.4455 1.0933 1.4391 1.4391 1.5142 1.1122 1.1122 1.5142 1.1122 1.1122 1.5119 1.1118 1.1118 1.5119 1.1118 1.1118 1.3852 1.0974 1.3852 1.0974 1.094 1.094 1.3551 1.0984 1.3551 1.0984 1.0983 1.0983 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 4 4 6 5 5 7 2 2 8 3 3 8 2 2 13 3 3 14 4 4 5 1 1 4 1 1 5 2 2 2 19 19 24 3 3 3 20 20 26 6 6 6 21 21 28 7 7 7 22 22 30 6 6 17 7 7 18 9 9 15 10 10 16 11 11 21 12 12 22 13 13 19 14 14 20 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 10 6 11 11 7 12 12 8 9 9 8 10 10 13 15 15 14 16 16 5 23 23 4 17 17 5 18 18 19 24 25 24 25 25 20 26 27 26 27 27 21 28 29 28 29 29 22 30 31 30 31 31 17 32 32 18 33 33 15 34 34 16 35 35 21 36 36 22 37 37 19 38 38 20 39 39 118.3655 119.4548 118.8459 121.6993 119.4548 118.8459 121.6993 123.117 119.7671 117.1159 123.117 119.7671 117.1159 122.7154 120.1036 117.181 122.7154 120.1036 117.181 121.1141 119.4429 119.443 123.1443 117.9141 118.9416 123.1443 117.9141 118.9415 114.4126 109.6212 109.622 108.9684 108.9694 104.804 114.4126 109.621 109.6222 108.9697 108.9681 104.8041 114.351 109.1914 109.1942 109.5096 109.5129 104.6307 114.3509 109.1948 109.1908 109.5137 109.5087 104.6308 121.8197 118.067 120.1133 121.8197 118.0669 120.1133 119.9132 117.3656 122.7212 119.9132 117.3655 122.7212 123.6975 116.3211 119.9814 123.6975 116.3211 119.9813 123.1242 116.8072 120.0687 123.1242 116.8072 120.0686 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 9 9 6 6 11 11 4 4 11 11 4 4 4 6 6 6 7 7 12 12 5 5 12 12 5 5 5 7 7 7 2 2 9 9 2 2 8 8 3 3 10 10 3 3 8 8 2 2 2 15 15 15 2 2 13 13 3 3 3 16 16 16 3 3 14 14 1 1 4 4 1 1 5 5 2 2 24 24 25 25 3 3 26 26 27 27 6 6 28 28 29 29 7 7 30 30 31 31 6 6 32 32 7 7 33 33 11 11 36 36 12 12 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 9 9 10 10 4 4 4 4 6 6 6 6 11 11 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 4 17 5 18 8 9 8 9 13 15 13 15 19 24 25 19 24 25 8 10 8 10 14 16 14 16 20 26 27 20 26 27 5 23 5 23 1 17 1 17 4 23 4 23 1 18 1 18 21 28 29 21 28 29 17 32 17 32 22 30 31 22 30 31 18 33 18 33 15 34 15 34 16 35 16 35 21 36 21 36 21 36 22 37 22 37 22 37 19 38 19 38 19 38 20 39 20 39 20 39 9 34 9 34 10 35 10 35 13 38 13 38 14 39 14 0.0002 179.9997 0.0011 -179.9984 179.9978 -0.0012 -0.0034 179.9975 -179.9952 0.0023 0.0061 -179.9964 -179.9806 -57.244 57.2809 0.0181 122.7547 -122.7204 -179.994 0.0035 0.006 -179.9965 179.9921 -0.0044 -0.0078 179.9956 179.9584 -57.3035 57.2214 -0.0416 122.6965 -122.7786 -180.0001 -0.0022 -0.001 179.9969 179.9988 -0.0006 -0.0003 -179.9997 -180.0002 0.0019 0.0022 -179.9957 180.0001 -0.0005 -0.0023 179.9972 -0.0279 123.0431 -123.1055 179.9745 -56.9544 56.897 -0.0015 179.9988 179.9961 -0.0035 0.0539 123.133 -123.0156 -179.9494 -56.8703 56.9811 0.0024 -179.9979 -179.9944 0.0053 -179.9981 0.0019 0.0014 -179.9986 179.9979 -0.0021 -0.0016 179.9985 -0.0203 179.9792 -123.11 56.8895 123.0712 -56.9292 0.0452 -179.9545 -123.0452 56.955 123.136 -56.8637 0.0263 -179.9756 -122.8726 57.1255 122.9314 -57.0705 -0.0515 179.9508 -122.9581 57.0442 122.8459 -57.1518 -0.0004 -180.0003 179.9993 -0.0007 0.0007 -179.9993 -179.999 0.001 -0.0024 179.9995 179.998 -0.0001 0.0022 179.9998 -179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,15,16,17,18,8,6,7,2,3,4,5,9,10,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4s5;s1s4;s1s5;s2;s3;s6;s7;s6;s7;s9s15;s10s16;s11;s12;s13s19;s14s20;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752631 0.000000 3.752630 5.039210 0.000000 2.455018 1.452181 3.797735 0.000000 2.455018 3.797731 1.452183 2.443626 0.000000 4.188309 1.371682 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7.356945 4.871099 4.870743 8.743375 8.743259 2.527314 6.994026 0.000000 2.594076 6.270281 3.970623 4.856973 3.473836 6.825340 3.480998 4.624523 3.960446 2.171415 7.354957 5.495080 8.344894 4.713455 6.206118 2.180356 4.862016 1.094005 8.748078 6.295239 9.141130 6.008115 5.595895 7.357169 7.357540 5.952195 5.952120 8.743263 8.743372 4.870559 4.871282 6.994026 2.527314 4.663454 0.000000 7.256771 3.543311 7.290677 4.777436 6.533592 3.989034 8.679386 5.128486 6.050011 7.450771 2.230246 6.795175 3.517301 9.701542 5.434107 9.366528 6.297297 8.851236 1.098352 8.050864 2.128402 9.292544 4.531286 2.554725 2.554980 6.227161 6.225720 4.161398 4.161683 10.402605 10.401443 6.010031 10.461189 7.374335 9.584984 0.000000 7.256771 7.290678 3.543311 6.533593 4.777436 8.679387 3.989033 5.128486 7.450772 6.050012 6.795176 2.230246 9.701543 3.517301 9.366529 5.434107 8.851237 6.297297 8.050864 1.098352 9.292544 2.128402 4.531288 6.225905 6.226976 2.555139 2.554567 10.401848 10.402202 4.161797 4.161284 10.461190 6.010030 9.584984 7.374335 8.039342 0.000000 7.673505 4.005935 8.795469 5.458996 7.732999 3.542044 10.113435 6.342359 6.315998 8.273565 3.524575 8.639662 2.233811 11.333447 4.752037 10.510917 5.990507 9.711524 2.129266 10.029857 1.098283 11.170194 6.115903 4.160053 4.159922 8.124515 8.123130 2.569334 2.569058 11.994424 11.993397 4.877542 11.597962 6.926316 10.227079 2.454217 10.179850 0.000000 7.673504 8.795468 4.005935 7.732999 5.458996 10.113435 3.542044 6.342359 8.273566 6.315999 8.639661 3.524575 11.333448 2.233811 10.510917 4.752037 9.711524 5.990507 10.029857 2.129266 11.170194 1.098283 6.115905 8.123374 8.124271 4.159825 4.160150 11.993731 11.994091 2.568915 2.569478 11.597962 4.877542 10.227079 6.926316 10.179850 2.454217 12.141065 0.000000 0.6227651 0.1635456 0.1299460 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= 250 250 250 250 250 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 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= 13861 NPrTT= 71389 LenC2= 11998 LenP2D= 38667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -863.692006745782 -863.803410444056 -0.111403698274 -863.977339699774 -0.173929255718 -863.975516450316 0.001823249458 -863.993027261803 -0.017510811487 -863.994430293546 -0.001403031743 -863.994508499663 -0.000078206117 -863.994537341388 -0.000028841725 -863.994538917852 -0.000001576464 -863.994326339824 0.000212578028 -863.994339982869 -0.000013643045 -863.994339157589 0.000000825280 -863.994340103445 -0.000000945856 -863.994340135449 -0.000000032003 -863.994340137359 -0.000000001911 -863.994340137553 -0.000000000194 -863.994340137602 -0.000000000049 -863.994340137590 0.000000000011 -863.994340138 18 8.602812650372e+02 -5.217112454081e+03 1.887383797855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -4.61403466e-06 9.87238007e-01 -6.95319952e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1 -0.000004071 -0.011942195 0.000003230 0.017322011 0.005599238 0.000000632 -0.017323918 0.005599805 0.000001439 -0.013475447 0.001177162 -0.000000013 0.013479139 0.001173896 -0.000000113 -0.012273179 -0.013574500 0.000001870 0.012274596 -0.013575758 0.000002114 -0.000003464 0.011862771 -0.000000181 -0.005125700 -0.010806917 -0.000000165 0.005131771 -0.010803168 0.000000888 0.006371935 0.004585241 -0.000000126 -0.006371612 0.004584675 -0.000004677 -0.006501602 -0.002732411 -0.000006183 0.006500876 -0.002731936 -0.000006818 -0.015284959 0.012146839 -0.000004611 0.015285183 0.012148819 -0.000005039 0.023774224 -0.009061635 0.000004407 -0.023776382 -0.009062349 0.000003423 0.013507436 0.011331184 0.000003855 -0.013507015 0.011329344 0.000004756 -0.016872991 -0.008096929 -0.000000497 0.016872351 -0.008096697 0.000000784 0.000000203 0.001956898 0.000000167 0.001112066 0.001139541 -0.002617868 0.001118478 0.001141907 0.002610542 -0.001122196 0.001143929 0.002610875 -0.001108582 0.001137735 -0.002617129 -0.000574845 -0.000826589 0.002327765 -0.000568907 -0.000825555 -0.002324293 0.000566227 -0.000824656 -0.002325736 0.000577870 -0.000827734 0.002325883 -0.003747067 -0.002397826 -0.000000364 0.003747217 -0.002398150 0.000000578 0.001316579 -0.001727860 -0.000000215 -0.001316436 -0.001727672 -0.000000837 -0.003958886 0.005815561 0.000003535 0.003958841 0.005816901 0.000005863 -0.003828897 0.006174443 -0.000000506 0.003829153 0.006174653 0.000002765 0.023776382 0.007274155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.001611232072 -864.001668445579 -0.000057213508 -864.001657448562 0.000010997017 -864.001670865000 -0.000013416438 -864.001442088597 0.000228776403 -864.001449490308 -0.000007401711 -864.001447098851 0.000002391457 -864.001449821727 -0.000002722876 -864.001449905231 -0.000000083504 -864.001449909329 -0.000000004098 -864.001449909687 -0.000000000357 -864.001449909693 -0.000000000006 -864.001449910 12 8.594598483367e+02 -5.190007988007e+03 1.874307218852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.990103 -9.937103 -9.937090 -9.919662 -9.919661 -9.917424 -9.917417 -9.916909 -9.916908 -9.915571 -9.909525 -9.909523 -9.907941 -9.907940 -9.906647 -9.906644 -9.903749 -9.903746 -9.902976 -9.902975 -9.901046 -9.901041 -0.861742 -0.789502 -0.783425 -0.740099 -0.736277 -0.724726 -0.702663 -0.678002 -0.675326 -0.655181 -0.648736 -0.596098 -0.590112 -0.574496 -0.559777 -0.535077 -0.534632 -0.499612 -0.470310 -0.466587 -0.461195 -0.446722 -0.438321 -0.413279 -0.404130 -0.403251 -0.403051 -0.400995 -0.387549 -0.376312 -0.375543 -0.373725 -0.367096 -0.363682 -0.362161 -0.357841 -0.356062 -0.338364 -0.329667 -0.328059 -0.313062 -0.302006 -0.291919 -0.287947 -0.282436 -0.277581 -0.267612 -0.229759 -0.220172 -0.215022 -0.205758 -0.198739 -0.183240 -0.096993 -0.047797 -0.031471 -0.019504 -0.010240 0.002245 0.013538 0.078145 0.086427 0.089227 0.103535 0.109568 0.110597 0.112181 0.116461 0.120544 0.127502 0.131290 0.140909 0.143346 0.150651 0.154734 0.159611 0.162872 0.171167 0.174517 0.183050 0.183590 0.186072 0.191820 0.193133 0.204821 0.208464 0.209020 0.217270 0.228154 0.234096 0.251040 0.256866 0.259183 0.261183 0.262409 0.262818 0.276253 0.281989 0.282974 0.287731 0.290619 0.298957 0.309816 0.310772 0.314621 0.323817 0.327444 0.334102 0.335690 0.341720 0.345565 0.345850 0.352873 0.357163 0.373795 0.377008 0.377662 0.380652 0.384313 0.384985 0.391277 0.396237 0.397201 0.405790 0.408422 0.408542 0.411374 0.411549 0.414316 0.421767 0.446172 0.449161 0.452081 0.458218 0.465261 0.474029 0.474160 0.476425 0.481250 0.500115 0.507775 0.513144 0.519634 0.534424 0.535530 0.542289 0.548781 0.573300 0.578777 0.582578 0.593629 0.607885 0.625863 0.647201 0.652415 0.652493 0.658728 0.675565 0.689171 0.698724 0.703151 0.735818 0.736615 0.772191 0.792246 0.800685 0.804423 0.844099 0.872028 0.894191 0.895506 0.907019 0.910259 0.924154 0.941302 0.950474 0.964742 0.969638 0.974267 0.990789 0.999598 1.000255 1.020003 1.024726 1.049257 1.061438 1.080689 1.093495 1.116251 1.117725 1.123168 1.162885 1.164726 1.174037 1.202358 1.207219 1.208526 1.248555 1.255619 1.261029 1.288282 1.298553 1.331179 1.363664 1.430540 1.446983 1.459730 1.506843 1.536978 1.539124 22.284872 22.445507 22.464936 22.471675 22.556279 22.584823 22.606833 22.615493 22.626397 22.644872 22.655108 22.663670 22.663773 22.713573 22.726118 22.740207 22.749405 22.758257 22.784731 22.825878 22.835696 31.584003 22.045302 15.952339 15.953755 15.952807 15.951778 15.952891 15.953654 15.954405 15.954481 15.952163 15.956134 15.956305 15.956149 15.956307 15.953977 15.954314 15.955099 15.955383 15.957434 15.957488 15.953309 15.953832 1.787146 1.462602 1.522028 1.499316 1.586421 1.513250 1.500364 1.674448 1.485991 1.717979 1.620609 1.453606 1.541954 1.561430 1.504457 1.454924 1.515382 1.482686 1.461860 1.106177 1.301238 1.389844 1.159577 1.320450 0.874293 1.453995 1.236123 0.883670 1.383480 1.461475 0.949227 0.957346 1.288199 1.409873 1.032768 1.395129 1.382135 1.363015 1.324876 1.405829 1.004107 1.437395 1.531767 1.491128 1.511508 1.230716 1.084694 1.164596 1.209237 1.163575 1.181179 1.903323 1.302220 1.495601 1.469501 1.452652 1.369146 1.419554 1.544478 1.589532 1.214635 1.683177 1.033882 1.143306 1.207096 1.202831 1.087784 1.157604 1.226449 1.287873 1.322587 1.915083 1.076533 1.058376 1.160982 1.024086 1.018612 1.316117 1.185434 1.263253 1.468633 1.357893 1.427237 1.735334 1.517137 1.580432 1.644477 1.690078 1.560129 1.612303 1.314852 1.206104 1.599304 1.341217 1.148957 1.550197 0.953646 1.681103 1.258722 1.412615 1.031515 1.294240 1.789507 1.862727 1.315246 1.912123 1.350750 1.886676 2.035393 1.326026 2.008414 1.615413 1.247896 2.038488 2.168423 1.682079 2.396478 1.397934 1.529342 2.628196 1.989186 2.244180 1.473001 1.509802 1.311791 1.811632 1.751425 1.499765 2.141175 1.594321 1.422660 1.694164 2.018707 2.670963 2.316121 2.820768 2.051412 1.389944 1.884871 2.334270 2.228311 1.388212 1.981678 1.525479 2.216713 1.481997 2.569126 1.472184 2.519828 3.057942 2.342634 3.051636 2.882038 2.537851 3.461882 1.587763 2.699908 2.607829 2.226703 2.033814 2.910912 2.271227 2.344201 1.977103 2.369169 2.066307 2.021232 2.487335 2.269601 2.462604 2.848603 2.751610 2.912697 2.903335 2.938770 2.825979 2.913164 2.974360 2.600754 2.967021 2.878372 3.081417 2.910650 2.499314 2.520306 2.534636 2.770076 2.784481 2.602160 2.600401 2.928193 3.064521 2.641946 2.813856 2.653543 2.659472 3.026910 3.029533 3.253197 2.865959 2.802907 2.860674 3.210796 2.810128 2.876915 2.924431 2.927642 3.200025 2.909677 3.843405 57.412001 57.412391 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0.87643 0.92144 0.15336 0.13163 0.17835 1.17420 0.81416 0.72106 0.68411 0.90020 0.87643 0.92144 0.15336 0.13163 0.17835 1.17421 0.81417 0.72247 0.68727 0.88841 0.88665 0.92264 0.15019 0.12721 0.19468 1.17421 0.81417 0.72247 0.68727 0.88841 0.88665 0.92264 0.15019 0.12721 0.19468 1.17438 0.81400 0.75113 0.57141 0.94383 0.91437 0.75621 0.16337 0.02874 0.25585 1.17438 0.81400 0.75113 0.57141 0.94383 0.91437 0.75621 0.16337 0.02874 0.25585 1.17438 0.81397 0.75311 0.55771 0.91610 0.94839 0.74956 0.03936 0.17774 0.22886 1.17438 0.81397 0.75311 0.55771 0.91610 0.94839 0.74956 0.03936 0.17773 0.22886 1.17444 0.81411 0.74948 0.51414 0.89488 0.92854 0.76129 -0.00661 0.14186 0.25826 1.17444 0.81411 0.74948 0.51414 0.89488 0.92854 0.76129 -0.00661 0.14186 0.25826 1.17444 0.81415 0.75038 0.51117 0.93736 0.88800 0.75995 0.10565 0.00286 0.25780 1.17444 0.81415 0.75038 0.51117 0.93736 0.88800 0.75995 0.10565 0.00286 0.25780 0.52098 0.20460 0.50848 0.26576 0.50848 0.26574 0.50847 0.26574 0.50849 0.26577 0.50739 0.26565 0.50740 0.26567 0.50740 0.26567 0.50738 0.26565 0.51631 0.24550 0.51631 0.24550 0.51262 0.22265 0.51262 0.22265 0.51571 0.27095 0.51571 0.27095 0.51547 0.27157 0.51547 0.27157 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 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 H -0.008600 0.095957 0.095957 0.285631 0.285632 0.291092 0.291091 -0.448154 -0.128728 -0.128730 -0.554948 -0.554948 -0.567903 -0.567903 -0.373283 -0.373282 -0.359171 -0.359170 -0.230385 -0.230385 -0.201742 -0.201742 0.274421 0.225758 0.225779 0.225794 0.225743 0.226958 0.226934 0.226923 0.226970 0.238192 0.238192 0.264731 0.264731 0.213336 0.213336 0.212958 0.212958 0.00000 -4.33688901e-06 1.02215870e+00 -5.45298413e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.5981 -0.0014 2.5981 -102.4184 -122.6702 -134.2090 0.0001 -0.0010 0.0004 17.3475 -2.9043 -14.4431 0.0001 -0.0010 0.0004 0.0039 8.9000 -0.0235 0.0011 -26.9838 -0.0072 0.0016 -5.1397 0.0118 0.0051 -7483.7620 -2237.2541 -173.5903 -0.0094 -0.0584 -0.0119 0.0427 -0.1149 -0.0202 -1684.3618 -1547.2141 -457.0319 0.0526 0.0024 -0.0045 0 -864.0014499 8.797E-9 4.434E-4 12.8974266,-2.159309,-10.7381176,0.0000418,-0.0007471,0.0003252 C01 [X(C21H17N1)] -0.0000043 1.0221587 -0.0005453 @ -0.000000703 0.000022443 -0.000000110 0.001219069 0.000287551 0.000000880 -0.001219586 0.000287740 0.000001013 -0.000789423 0.000530926 -0.000000319 0.000789900 0.000530257 -0.000001296 -0.000594042 -0.001169672 -0.000000653 0.000594331 -0.001170121 -0.000000029 -0.000000491 -0.000263941 -0.000000156 -0.000448079 -0.000429297 0.000000420 0.000449214 -0.000428468 0.000000407 -0.000854582 0.000073234 0.000000364 0.000854646 0.000073199 -0.000001309 0.000050346 0.000869623 -0.000002041 -0.000050400 0.000869671 -0.000002433 -0.000436208 0.001371189 -0.000001240 0.000436488 0.001371647 -0.000001825 0.001013068 -0.000009011 0.000000243 -0.001013710 -0.000009204 0.000000315 0.000873817 -0.000200629 0.000000530 -0.000873808 -0.000200615 0.000000385 -0.000256630 -0.000931071 -0.000000173 0.000256659 -0.000931064 0.000000335 0.000000070 -0.000168824 0.000000336 0.000019425 -0.000017941 0.000047234 0.000019797 -0.000018373 -0.000046872 -0.000019948 -0.000017582 -0.000045529 -0.000019264 -0.000018708 0.000048573 0.000020270 -0.000061453 -0.000027145 0.000021727 -0.000060534 0.000030283 -0.000022075 -0.000060339 0.000030978 -0.000019902 -0.000061653 -0.000026439 0.000248490 -0.000208296 0.000000114 -0.000248514 -0.000208334 0.000000050 -0.000382353 0.000049387 -0.000000306 0.000382425 0.000049406 -0.000000238 -0.000313922 -0.000135439 -0.000000242 0.000313910 -0.000135465 -0.000001380 0.000290985 0.000264888 -0.000001031 -0.000290997 0.000264875 -0.000001696 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,15,16,17,18,8,6,7,2,3,4,5,9,10,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4s5;s1s4;s1s5;s2;s3;s6;s7;s6;s7;s9s15;s10s16;s11;s12;s13s19;s14s20;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000184500 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,15,16,17,18,8,6,7,2,3,4,5,9,10,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4s5;s1s4;s1s5;s2;s3;s6;s7;s6;s7;s9s15;s10s16;s11;s12;s13s19;s14s20;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20895.inp" -scrdir="/scratch/" chk=000184500-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 000184500 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 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 1 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 1.0078250 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 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| 0.001371 0.000443 0.010624 0.002275 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.509721e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.2394220557 254 596 254 75 75 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,15,16,17,18,8,6,7,2,3,4,5,9,10,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4s5;s1s4;s1s5;s2;s3;s6;s7;s6;s7;s9s15;s10s16;s11;s12;s13s19;s14s20;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792054 0.000000 3.792053 5.050031 0.000000 2.487930 1.453076 3.819588 0.000000 2.487930 3.819588 1.453075 2.470841 0.000000 4.233798 1.397354 6.267196 2.461896 4.931846 0.000000 4.233797 6.267196 1.397353 4.931845 2.461895 7.391073 0.000000 2.856866 2.525168 2.525167 1.418645 1.418644 3.779230 3.779229 0.000000 1.369549 2.519058 4.269087 1.459102 2.818026 2.865048 5.059141 2.455294 0.000000 1.369546 4.269086 2.519059 2.818025 1.459104 5.059140 2.865050 2.455293 2.352351 0.000000 5.051587 1.524778 5.310894 2.564031 4.385993 2.552783 6.662944 2.967453 3.906087 5.226180 0.000000 5.051587 5.310894 1.524779 4.385994 2.564031 6.662946 2.552782 2.967453 5.226182 3.906089 5.124849 0.000000 5.751788 2.563072 7.610576 3.885169 6.341879 1.522298 8.801928 5.087035 4.384603 6.568467 3.021362 7.825660 0.000000 5.751786 7.610576 2.563072 6.341879 3.885169 8.801929 1.522298 5.087034 6.568468 4.384605 7.825659 3.021362 10.168558 0.000000 3.672962 2.463401 6.529089 2.836944 5.092777 1.445518 7.456447 4.253958 2.444952 4.796674 3.878006 7.220890 2.533243 8.946201 0.000000 3.672960 6.529088 2.463400 5.092776 2.836943 7.456446 1.445519 4.253957 4.796675 2.444954 7.220888 3.878005 8.946201 2.533243 7.239689 0.000000 2.406622 2.876903 5.707827 2.496405 4.257075 2.473815 6.456662 3.769941 1.439051 3.659411 4.401541 6.635988 3.827678 7.974094 1.385202 6.062919 0.000000 2.406621 5.707826 2.876902 4.257074 2.496404 6.456661 2.473815 3.769940 3.659413 1.439051 6.635987 4.401541 7.974094 3.827678 6.062919 1.385201 4.812389 0.000000 6.332996 2.554641 6.817901 3.893943 5.891768 2.891100 8.175522 4.473551 5.073143 6.659534 1.514188 6.545406 2.522154 9.317638 4.335927 8.722566 5.225730 8.086131 0.000000 6.332994 6.817901 2.554641 5.891768 3.893942 8.175522 2.891099 4.473550 6.659535 5.073145 6.545405 1.514187 9.317638 2.522154 8.722567 4.335926 8.086131 5.225729 7.912343 0.000000 6.599053 2.907933 7.736493 4.360933 6.645675 2.549773 9.040176 5.263425 5.249470 7.176228 2.530953 7.652741 1.511929 10.284821 3.868718 9.415397 5.023029 8.614489 1.355069 9.075514 0.000000 6.599051 7.736492 2.907933 6.645674 4.360932 9.040176 2.549772 5.263423 7.176228 5.249471 7.652740 2.530952 10.284820 1.511928 9.415397 3.868717 8.614489 5.023027 9.075513 1.355069 10.177609 0.000000 3.950165 2.762684 2.762685 2.175469 2.175470 4.148174 4.148174 1.093299 3.454913 3.454913 2.593964 2.593967 5.238252 5.238253 4.917047 4.917048 4.664083 4.664083 4.079398 4.079400 5.095001 5.095002 0.000000 5.222097 2.168144 4.995105 2.833888 4.235421 3.284629 6.358186 2.888769 4.216305 5.216321 1.112191 4.667667 3.803468 7.432480 4.510494 7.026757 4.882943 6.568147 2.150472 6.029211 3.252158 7.168478 2.328352 0.000000 5.222390 2.168157 4.995635 2.834157 4.235904 3.284450 6.358675 2.889232 4.216517 5.216719 1.112196 4.668257 3.803058 7.432942 4.510404 7.027206 4.883008 6.568554 2.150490 6.030066 3.251966 7.169246 2.328855 1.762407 0.000000 5.222546 4.995958 2.168149 4.236188 2.834299 6.359001 3.284309 2.889507 5.216952 4.216616 4.668594 1.112201 7.433290 3.802799 7.027503 4.510303 6.568808 4.883001 6.030324 2.150496 7.169527 3.251834 2.329196 4.380964 4.011281 0.000000 5.221940 4.994781 2.168153 4.235138 2.833744 6.357862 3.284769 2.888491 5.216089 4.216209 4.667329 1.112186 7.432132 3.803726 7.026462 4.510594 6.567895 4.882949 6.028952 2.150466 7.168198 3.252290 2.328013 4.009597 4.380245 1.762406 0.000000 6.171671 3.288864 8.240378 4.506379 6.945405 2.160170 9.392407 5.745757 4.839247 7.071776 3.803901 8.508980 1.111835 10.778897 2.788611 9.466571 4.109861 8.443438 3.249802 10.000297 2.155204 10.940602 5.948938 4.720194 4.378804 8.032440 8.222174 0.000000 6.171745 3.289230 8.240855 4.506685 6.945795 2.160198 9.392853 5.746208 4.839313 7.072006 3.804485 8.509556 1.111823 10.779431 2.788244 9.466897 4.109639 8.443654 3.250145 10.000735 2.155237 10.941034 5.949526 4.380063 4.720332 8.223903 8.032046 1.759776 0.000000 6.171744 8.241060 3.289384 6.945957 4.506806 9.393023 2.160202 5.746399 7.072083 4.839319 8.509828 3.804759 10.779625 1.111819 9.467002 2.788062 8.443711 4.109515 10.001070 3.250295 10.941330 2.155245 5.949784 8.032695 8.223795 4.720344 4.380737 11.441173 11.305642 0.000000 6.171668 8.240172 3.288709 6.945241 4.506256 9.392236 2.160165 5.745562 7.071701 4.839243 8.508704 3.803626 10.778701 1.111840 9.466465 2.788791 8.443380 4.109982 9.999962 3.249653 10.940305 2.155197 5.948681 8.222281 8.031789 4.378129 4.720180 11.304093 11.440858 1.759776 0.000000 4.560172 3.439530 7.608213 3.933984 6.165180 2.187820 8.496504 5.351312 3.444683 5.772215 4.738899 8.318294 2.685109 9.997177 1.097404 8.199253 2.156017 6.966759 4.926318 9.819697 4.178930 10.501415 5.996338 5.408273 5.408112 8.113619 8.112578 2.660661 2.659932 10.496611 10.496117 0.000000 4.560171 7.608212 3.439529 6.165179 3.933983 8.496504 2.187820 5.351311 5.772216 3.444684 8.318293 4.738898 9.997176 2.685109 8.199253 1.097405 6.966759 2.156017 9.819696 4.926317 10.501415 4.178929 5.996339 8.112877 8.113319 5.407965 5.408420 10.496209 10.496519 2.659592 2.660998 9.119654 0.000000 2.594078 3.970623 6.270282 3.473836 4.856974 3.480998 6.825341 4.624524 2.171416 3.960444 5.495080 7.354958 4.713455 8.344895 2.180356 6.206119 1.094005 4.862016 6.295240 8.748079 6.008116 9.141130 5.595894 5.952118 5.952198 7.357767 7.356945 4.871099 4.870743 8.743375 8.743259 2.527314 6.994026 0.000000 2.594076 6.270282 3.970623 4.856973 3.473836 6.825340 3.480998 4.624523 3.960446 2.171415 7.354957 5.495080 8.344894 4.713455 6.206119 2.180356 4.862016 1.094005 8.748079 6.295239 9.141130 6.008115 5.595894 7.357170 7.357540 5.952195 5.952120 8.743263 8.743372 4.870559 4.871281 6.994026 2.527314 4.663454 0.000000 7.256771 3.543311 7.290678 4.777436 6.533593 3.989034 8.679386 5.128486 6.050011 7.450771 2.230246 6.795176 3.517302 9.701542 5.434108 9.366528 6.297298 8.851236 1.098352 8.050864 2.128402 9.292544 4.531286 2.554725 2.554980 6.227162 6.225719 4.161398 4.161682 10.402605 10.401443 6.010031 10.461189 7.374335 9.584984 0.000000 7.256770 7.290677 3.543311 6.533592 4.777435 8.679387 3.989033 5.128485 7.450771 6.050012 6.795175 2.230245 9.701542 3.517301 9.366529 5.434107 8.851237 6.297296 8.050864 1.098352 9.292544 2.128402 4.531288 6.225905 6.226976 2.555139 2.554567 10.401848 10.402202 4.161797 4.161284 10.461190 6.010030 9.584984 7.374334 8.039342 0.000000 7.673506 4.005935 8.795469 5.458996 7.732999 3.542045 10.113435 6.342360 6.315998 8.273565 3.524576 8.639662 2.233811 11.333448 4.752038 10.510918 5.990508 9.711524 2.129266 10.029858 1.098283 11.170194 6.115904 4.160053 4.159922 8.124516 8.123130 2.569334 2.569057 11.994425 11.993397 4.877543 11.597962 6.926316 10.227079 2.454217 10.179851 0.000000 7.673504 8.795468 4.005934 7.732999 5.458995 10.113435 3.542044 6.342358 8.273566 6.315999 8.639661 3.524575 11.333447 2.233810 10.510918 4.752037 9.711524 5.990506 10.029858 2.129266 11.170194 1.098283 6.115905 8.123374 8.124271 4.159825 4.160151 11.993731 11.994091 2.568914 2.569478 11.597962 4.877541 10.227079 6.926315 10.179850 2.454217 12.141065 0.000000 C21H17N 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,15,16,17,18,8,6,7,2,3,4,5,9,10,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4s5;s1s4;s1s5;s2;s3;s6;s7;s6;s7;s9s15;s10s16;s11;s12;s13s19;s14s20;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6227651 0.1635456 0.1299460 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= 13861 NPrTT= 71389 LenC2= 11998 LenP2D= 38667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -863.721486328410 -863.824700481708 -0.103214153298 -863.984143243808 -0.159442762100 -863.979609298702 0.004533945106 -863.999172084662 -0.019562785959 -864.001272891527 -0.002100806866 -864.001649838820 -0.000376947292 -864.001677816407 -0.000027977587 -864.001679808444 -0.000001992037 -864.001438795732 0.000241012712 -864.001449721378 -0.000010925646 -864.001448810520 0.000000910858 -864.001449878139 -0.000001067619 -864.001449906690 -0.000000028551 -864.001449909642 -0.000000002952 -864.001449909952 -0.000000000310 -864.001449909951 0.000000000001 -864.001449909962 -0.000000000011 -864.001449910 18 8.594598500133e+02 -5.190007883374e+03 1.874307161395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 402652536 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= 760000000 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= 1.34D-14 1.00D-09 XBig12= 1.22D+03 2.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.05D+02 3.64D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.23D+00 8.67D-02. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.77D-04 3.31D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.24D-08 2.58D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.54D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.39D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.813 0.000 236.091 -0.002 -0.001 101.780 817.269 0.000 512.878 0.003 -0.018 169.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5121.300S 2017-10-13T22:45:11.000+02:00 -13.99010 -9.93710 -9.93709 -9.91966 -9.91966 -9.91742 -9.91742 -9.91691 -9.91691 -9.91557 -9.90952 -9.90952 -9.90794 -9.90794 -9.90665 -9.90664 -9.90375 -9.90375 -9.90298 -9.90298 -9.90105 -9.90104 -0.86174 -0.78950 -0.78342 -0.74010 -0.73628 -0.72473 -0.70266 -0.67800 -0.67533 -0.65518 -0.64874 -0.59610 -0.59011 -0.57450 -0.55978 -0.53508 -0.53463 -0.49961 -0.47031 -0.46659 -0.46119 -0.44672 -0.43832 -0.41328 -0.40413 -0.40325 -0.40305 -0.40099 -0.38755 -0.37631 -0.37554 -0.37372 -0.36710 -0.36368 -0.36216 -0.35784 -0.35606 -0.33836 -0.32967 -0.32806 -0.31306 -0.30201 -0.29192 -0.28795 -0.28244 -0.27758 -0.26761 -0.22976 -0.22017 -0.21502 -0.20576 -0.19874 -0.18324 -0.09699 -0.04780 -0.03147 -0.01950 -0.01024 0.00225 0.01354 0.07815 0.08643 0.08923 0.10354 0.10957 0.11060 0.11218 0.11646 0.12054 0.12750 0.13129 0.14091 0.14335 0.15065 0.15473 0.15961 0.16287 0.17117 0.17452 0.18305 0.18359 0.18607 0.19182 0.19313 0.20482 0.20846 0.20902 0.21727 0.22815 0.23410 0.25104 0.25687 0.25918 0.26118 0.26241 0.26282 0.27625 0.28199 0.28297 0.28773 0.29062 0.29896 0.30982 0.31077 0.31462 0.32382 0.32744 0.33410 0.33569 0.34172 0.34556 0.34585 0.35287 0.35716 0.37380 0.37701 0.37766 0.38065 0.38431 0.38499 0.39128 0.39624 0.39720 0.40579 0.40842 0.40854 0.41137 0.41155 0.41432 0.42177 0.44617 0.44916 0.45208 0.45822 0.46526 0.47403 0.47416 0.47642 0.48125 0.50011 0.50777 0.51314 0.51963 0.53442 0.53553 0.54229 0.54878 0.57330 0.57878 0.58258 0.59363 0.60788 0.62586 0.64720 0.65242 0.65249 0.65873 0.67556 0.68917 0.69872 0.70315 0.73582 0.73662 0.77219 0.79225 0.80068 0.80442 0.84410 0.87203 0.89419 0.89551 0.90702 0.91026 0.92415 0.94130 0.95047 0.96474 0.96964 0.97427 0.99079 0.99960 1.00026 1.02000 1.02473 1.04926 1.06144 1.08069 1.09349 1.11625 1.11773 1.12317 1.16289 1.16473 1.17404 1.20236 1.20722 1.20853 1.24855 1.25562 1.26103 1.28828 1.29855 1.33118 1.36366 1.43054 1.44698 1.45973 1.50684 1.53698 1.53912 22.28487 22.44551 22.46494 22.47167 22.55628 22.58482 22.60683 22.61549 22.62640 22.64487 22.65511 22.66367 22.66377 22.71357 22.72612 22.74021 22.74940 22.75826 22.78473 22.82588 22.83570 31.58400 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 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 H -0.008600 0.095956 0.095956 0.285631 0.285632 0.291092 0.291092 -0.448155 -0.128727 -0.128731 -0.554948 -0.554948 -0.567903 -0.567903 -0.373283 -0.373283 -0.359171 -0.359170 -0.230385 -0.230385 -0.201743 -0.201742 0.274421 0.225758 0.225779 0.225794 0.225743 0.226958 0.226934 0.226923 0.226970 0.238193 0.238193 0.264731 0.264731 0.213336 0.213336 0.212958 0.212958 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 N C C C C C C C C C C C C C C C C C C C C C -0.008600 0.095956 0.095956 0.285631 0.285632 0.291092 0.291092 -0.173734 -0.128727 -0.128731 -0.103411 -0.103411 -0.114011 -0.114011 -0.135090 -0.135090 -0.094439 -0.094439 -0.017049 -0.017049 0.011216 0.011216 0.00000 -4.74065653e-07 -1.02215552e+00 5.44357980e-04 4.04812651e+02 1.65668463e-05 2.36091172e+02 -2.17604701e-03 -1.21205341e-03 1.01779932e+02 -7.2560 -0.0010 -0.0003 0.0004 3.4300 9.9383 44.0563 55.2210 82.3169 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 44.0469 55.2207 82.3152 104.3384 108.9765 109.7075 173.0082 195.8727 229.2497 254.6480 294.5399 309.6691 338.6221 383.5270 386.0574 386.1324 404.5300 427.1394 474.4220 474.9945 519.1089 521.3922 540.5927 549.9444 558.9581 559.7584 610.1589 617.0048 673.6693 678.6200 681.1639 686.6620 743.7737 749.1654 756.2282 784.9937 826.7666 838.8738 847.6250 848.9998 902.4280 907.4958 911.5830 949.1438 950.4452 957.2479 960.1939 964.8517 965.9761 984.1093 985.4107 986.9887 991.3753 993.2052 993.6009 1084.7863 1094.4761 1168.2823 1168.4712 1178.0326 1179.2196 1185.6645 1192.2559 1192.2833 1200.5322 1201.8558 1202.7712 1233.9309 1264.1263 1265.0471 1282.9145 1338.8143 1339.1665 1352.4963 1352.6367 1366.3554 1379.6706 1383.6673 1388.2743 1417.7394 1432.9641 1443.7547 1447.3027 1453.1862 1455.5567 1455.7547 1490.4807 1538.1630 1562.7821 1580.8266 1617.6351 1635.2668 1699.6728 1700.5002 2929.7316 2930.6454 2938.0179 2938.1410 2959.5309 2959.5385 2967.6098 2967.6263 3099.6695 3099.7007 3118.2751 3118.2977 3131.3812 3131.6952 3159.7466 3165.1721 3165.7258 3.8974 3.8123 2.5336 2.3794 4.9500 3.1861 3.3031 3.6082 4.9864 3.1575 6.0792 4.2556 3.2348 4.8104 2.0424 2.0230 5.5509 4.7215 6.0842 6.0402 3.0398 6.0075 3.6300 6.7796 7.1742 3.2479 5.2069 3.5261 8.0947 1.1584 1.1858 5.1638 6.3622 6.1371 3.8631 1.9598 4.7069 1.5729 2.2613 4.7723 1.5314 4.7617 4.9915 1.7822 1.7530 2.5752 1.5461 1.5253 3.2515 2.4678 1.3540 1.3650 2.1932 1.5909 1.6167 2.0294 1.9963 1.7178 2.0916 1.0735 1.0807 1.9006 1.0920 1.0922 1.0941 1.0914 1.7429 2.0986 3.1611 2.0555 2.3542 2.1170 2.4012 2.4563 2.2468 1.8904 1.6135 2.2266 2.4593 6.6690 3.8986 1.2313 1.2486 1.4361 1.7716 1.1064 3.4746 7.1904 7.7121 5.5366 6.4651 7.1683 6.5126 6.5475 1.0593 1.0593 1.0598 1.0598 1.0974 1.0973 1.0973 1.0973 1.0838 1.0838 1.0888 1.0888 1.0999 1.0999 1.0897 1.0959 1.0959 0.0045 0.0068 0.0101 0.0153 0.0346 0.0226 0.0583 0.0816 0.1544 0.1206 0.3107 0.2404 0.2185 0.4169 0.1794 0.1777 0.5352 0.5075 0.8068 0.8029 0.4826 0.9622 0.6250 1.2081 1.3206 0.5996 1.1421 0.7909 2.1644 0.3143 0.3242 1.4345 2.0737 2.0294 1.3017 0.7115 1.8956 0.6521 0.9572 2.0267 0.7348 2.3105 2.4438 0.9460 0.9330 1.3903 0.8398 0.8366 1.7876 1.4081 0.7746 0.7834 1.2700 0.9246 0.9404 1.4070 1.4089 1.3814 1.6825 0.8777 0.8854 1.5743 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