Gaussian 09 GINC-KIMIK2063 CBGUSER 000291061 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 234.1912999999999 0 1 AuxInfo=1/0/N:19,17,18,16,15,10,11,13,12,5,14,7,6,9,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.3,17.1/rA:34NNN1CCCC3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s8;s7;s7;s8;s9;s3s6;s12;s13s15;s10;s11;s17s18;s4;s5;s5;s6;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27256.inp" -scrdir="/scratch/" chk=000291061.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 000291061 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 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 4 8 24 6 9 25 14 5 7 20 6 21 22 14 23 10 11 9 12 13 17 26 18 27 15 28 16 29 16 30 31 19 32 19 33 34 1.5014 1.4319 1.0259 1.4995 1.4373 1.0253 1.1542 1.5465 1.5178 1.1273 1.5451 1.1071 1.1079 1.4715 1.1331 1.402 1.4028 1.4264 1.4073 1.4052 1.398 1.0895 1.3972 1.0904 1.396 1.0888 1.3965 1.0891 1.3959 1.0886 1.0882 1.3983 1.0891 1.3988 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 6 6 9 1 1 1 5 5 7 4 4 4 6 6 21 2 2 2 5 5 14 4 4 10 1 1 9 2 2 8 7 7 17 7 7 18 8 8 15 9 9 16 12 12 16 13 13 15 10 10 19 11 11 19 17 17 18 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 24 9 25 25 5 7 20 7 20 20 6 21 22 21 22 22 5 14 23 14 23 23 10 11 11 9 12 12 8 13 13 17 26 26 18 27 27 15 28 28 16 29 29 16 30 30 15 31 31 19 32 32 19 33 33 18 34 34 116.2322 111.9723 112.7034 114.8028 112.5658 112.6841 109.4067 109.9658 110.0033 110.3025 107.5729 109.5549 110.9809 110.9605 108.4948 108.9336 110.8876 106.4959 109.4047 109.835 111.1439 109.8858 108.4281 108.1168 119.3901 120.987 119.6225 122.0857 118.7776 118.9209 121.6724 118.7878 119.3464 120.0887 120.2644 119.6468 120.1248 119.9198 119.9554 120.8245 119.8557 119.3198 120.7377 119.9628 119.2993 120.1547 119.6978 120.1466 120.0079 119.7564 120.235 120.1707 119.8303 119.999 120.142 119.8797 119.9782 119.851 120.0799 120.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 3 3 14 14 6 6 25 25 -1 -2 180.5508 estimate D2E/DX2|estimate D2E/DX2 180.3409 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 8 8 8 24 24 24 4 4 24 24 9 9 9 25 25 25 6 6 25 25 1 1 1 7 7 7 20 20 20 1 1 5 5 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 4 4 10 10 1 1 12 12 1 1 9 9 2 2 8 8 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 12 12 30 30 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 8 8 8 8 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 7 20 5 7 20 9 12 9 12 5 14 23 5 14 23 8 13 8 13 6 21 22 6 21 22 6 21 22 10 11 10 11 10 11 2 14 23 2 14 23 2 14 23 17 26 17 26 18 27 18 27 2 13 2 13 15 28 15 28 16 29 16 29 19 32 19 32 19 33 19 33 16 30 16 30 15 31 15 31 13 31 13 31 18 34 18 34 17 34 17 34 90.7769 -147.932 -27.1862 -137.7105 -16.4194 104.3264 -45.2526 140.1447 -176.4238 8.9736 92.8459 -146.4611 -26.8618 -136.454 -15.761 103.8383 -46.4361 138.6525 -177.0788 8.0098 -42.7941 78.4737 -164.8619 -163.8814 -42.6135 74.0509 76.6782 -162.054 -45.3896 126.6502 -53.6063 -112.5965 67.147 5.6348 -174.6217 -44.5101 -165.1721 76.854 -166.9617 72.3762 -45.5976 76.1526 -44.5094 -162.4832 179.7007 -0.1637 -0.0464 -179.9108 -179.8508 0.0935 -0.1079 179.8364 9.8086 -175.3076 -175.5962 -0.7125 175.1246 -4.8967 0.3486 -179.6727 175.2956 -4.5679 0.2636 -179.5999 0.1495 -179.8571 -179.9852 0.0082 0.1596 -179.9803 -179.7847 0.0754 0.4767 -179.8598 -179.5021 0.1613 0.5638 -179.7521 -179.5718 0.1123 -0.9361 179.3814 179.402 -0.2805 -0.0981 179.9676 179.9085 -0.0259 -0.0565 179.8779 -179.9165 0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9402 LenP2D= 30857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00361 0.00572 0.00990 0.01289 0.01446 0.01498 0.01602 0.01719 0.01799 0.02061 0.02062 0.02074 0.02084 0.02091 0.02095 0.02106 0.02108 0.02112 0.02114 0.02117 0.02141 0.02151 0.02233 0.03412 0.04133 0.04645 0.04935 0.05430 0.05485 0.06268 0.06738 0.07275 0.07754 0.08006 0.10059 0.12635 0.13459 0.14542 0.15926 0.15984 0.15996 0.15997 0.15999 0.16000 0.16001 0.16004 0.16014 0.16330 0.17452 0.19690 0.21472 0.21994 0.21998 0.22011 0.22590 0.23466 0.23669 0.24552 0.24981 0.26306 0.27582 0.28397 0.29529 0.30516 0.30846 0.31085 0.32799 0.32940 0.34772 0.34872 0.34909 0.34917 0.34937 0.34955 0.34971 0.35005 0.35170 0.35560 0.37682 0.38096 0.38943 0.41191 0.41628 0.41695 0.43297 0.43342 0.43635 0.45309 0.45377 0.45590 0.45835 0.45898 0.46171 0.51278 1.13435 RFO step: Lambda=-7.65252070D-08. 1 2 0.00124287 0.00000082 0.00000065 0.00000045 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 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 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 2.82337 2.68842 1.93387 2.80197 2.68606 1.92925 2.25513 2.94227 2.88454 2.09438 2.94222 2.08897 2.08787 2.79130 2.09824 2.67624 2.68448 2.71435 2.68202 2.67884 2.67176 2.07268 2.66817 2.07313 2.66732 2.07479 2.66798 2.07447 2.67039 2.06933 2.06905 2.67117 2.07048 2.67383 2.07075 2.07042 2.10760 1.98390 1.98799 2.08435 2.03216 2.02673 1.93214 1.91664 1.89970 1.94332 1.87705 1.89370 1.91330 1.93110 1.90564 1.89927 1.93039 1.88408 1.95309 1.92519 1.90026 1.93737 1.87340 1.87160 2.10560 2.10326 2.07433 2.12215 2.09200 2.06900 2.10820 2.09507 2.07988 2.10630 2.08411 2.09278 2.10439 2.09024 2.08855 2.12315 2.06975 2.08995 2.11986 2.07138 2.09168 2.08804 2.09144 2.10355 2.08519 2.09262 2.10519 2.09610 2.09192 2.09515 2.09717 2.09247 2.09352 2.08802 2.09766 2.09751 3.14284 3.12428 1.53121 -2.59910 -0.52836 -2.29340 -0.14053 1.93021 -0.66919 2.48274 -3.12629 0.02563 1.56433 -2.55285 -0.50362 -2.14159 0.02441 2.07365 -0.64963 2.50065 3.05459 -0.07831 -0.69946 1.39531 -2.81667 -2.83685 -0.74208 1.32912 1.37389 -2.81453 -0.74333 2.14836 -0.99318 -1.98853 1.15312 0.07393 -3.06761 -0.76677 -2.92594 1.31706 -2.88087 1.24315 -0.79703 1.33546 -0.82371 -2.86389 3.13723 -0.00542 -0.00442 3.13612 3.13693 -0.00643 -0.00461 3.13522 -0.02863 3.10435 3.10277 -0.04745 -3.12197 -0.00830 0.02964 -3.13988 -3.12669 -0.00981 0.02345 3.14034 0.00867 -3.13735 -3.13187 0.00531 0.00942 -3.13873 -3.13041 0.00463 0.01344 3.13639 -3.09991 0.02304 0.01986 3.14073 -3.09674 0.02412 -0.03825 3.12422 3.12212 0.00141 -0.00383 3.13843 -3.14099 0.00126 -0.00514 3.13578 -3.14018 0.00074 0.00009 0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00017 0.00010 0.00006 -0.00014 -0.00016 -0.00003 0.00014 0.00002 -0.00005 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00007 -0.00004 0.00000 -0.00015 -0.00012 -0.00009 0.00000 -0.00007 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 -0.00006 -0.00001 -0.00007 -0.00001 -0.00001 -0.00004 -0.00009 -0.00006 0.00023 0.00031 0.00035 -0.00007 -0.00012 -0.00005 0.00021 0.00005 -0.00001 -0.00016 -0.00003 0.00009 -0.00002 0.00002 0.00010 0.00004 0.00002 -0.00008 0.00006 -0.00011 0.00007 -0.00001 0.00002 -0.00001 -0.00010 0.00006 0.00005 -0.00010 0.00008 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00006 0.00000 0.00006 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00017 0.00022 0.00028 0.00041 0.00030 0.00000 0.00013 0.00002 -0.00037 -0.00052 -0.00007 -0.00022 0.00005 0.00017 0.00022 0.00178 0.00190 0.00195 0.00044 0.00027 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0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00060 0.00095 0.00070 -0.00052 -0.00018 -0.00043 -0.00067 -0.00087 0.00052 0.00032 -0.00018 -0.00002 0.00000 0.00241 0.00257 0.00259 0.00078 0.00100 -0.00173 -0.00151 0.00023 0.00008 0.00034 0.00021 0.00006 0.00032 -0.00007 -0.00022 0.00004 -0.00126 -0.00094 -0.00122 -0.00090 -0.00087 -0.00055 -0.00030 -0.00033 -0.00055 -0.00020 -0.00023 -0.00044 -0.00028 -0.00031 -0.00052 0.00027 0.00031 -0.00004 -0.00001 -0.00029 -0.00018 0.00002 0.00013 -0.00015 -0.00037 0.00004 -0.00018 0.00017 0.00022 -0.00002 0.00003 -0.00011 -0.00008 0.00011 0.00013 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00002 -0.00008 -0.00009 0.00028 -0.00013 0.00023 -0.00017 0.00015 -0.00012 0.00013 -0.00014 -0.00035 -0.00007 0.00007 0.00034 0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 2.82382 2.68863 1.93393 2.80180 2.68584 1.92919 2.25525 2.94226 2.88448 2.09438 2.94220 2.08894 2.08784 2.79127 2.09822 2.67623 2.68448 2.71441 2.68187 2.67878 2.67171 2.07268 2.66813 2.07312 2.66734 2.07479 2.66798 2.07445 2.67033 2.06931 2.06904 2.67114 2.07046 2.67379 2.07073 2.07041 2.10728 1.98361 1.98786 2.08474 2.03251 2.02731 1.93202 1.91650 1.89946 1.94373 1.87715 1.89368 1.91315 1.93111 1.90579 1.89922 1.93031 1.88421 1.95312 1.92511 1.90008 1.93752 1.87333 1.87175 2.10560 2.10330 2.07429 2.12199 2.09210 2.06906 2.10817 2.09512 2.07986 2.10634 2.08405 2.09280 2.10440 2.09022 2.08856 2.12311 2.06980 2.08995 2.11981 2.07141 2.09171 2.08803 2.09141 2.10359 2.08525 2.09255 2.10520 2.09610 2.09194 2.09514 2.09718 2.09246 2.09353 2.08802 2.09764 2.09752 3.14287 3.12432 1.53182 -2.59815 -0.52767 -2.29393 -0.14071 1.92977 -0.66986 2.48187 -3.12577 0.02596 1.56415 -2.55288 -0.50362 -2.13918 0.02698 2.07624 -0.64886 2.50165 3.05286 -0.07982 -0.69923 1.39539 -2.81633 -2.83664 -0.74203 1.32944 1.37382 -2.81475 -0.74328 2.14710 -0.99411 -1.98975 1.15222 0.07306 -3.06816 -0.76708 -2.92628 1.31651 -2.88106 1.24292 -0.79747 1.33518 -0.82402 -2.86441 3.13750 -0.00512 -0.00446 3.13611 3.13663 -0.00661 -0.00459 3.13536 -0.02878 3.10397 3.10281 -0.04762 -3.12180 -0.00809 0.02962 -3.13985 -3.12680 -0.00989 0.02356 3.14047 0.00868 -3.13731 -3.13188 0.00531 0.00945 -3.13871 -3.13050 0.00453 0.01372 3.13626 -3.09967 0.02286 0.02002 3.14061 -3.09661 0.02398 -0.03860 3.12415 3.12219 0.00175 -0.00379 3.13844 -3.14098 0.00125 -0.00520 3.13575 -3.14023 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.006461 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.585140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 4 8 24 6 9 25 14 5 7 20 6 21 22 14 23 10 11 9 12 13 17 26 18 27 15 28 16 29 16 30 31 19 32 19 33 34 1.4941 1.4227 1.0234 1.4827 1.4214 1.0209 1.1934 1.557 1.5264 1.1083 1.557 1.1054 1.1049 1.4771 1.1103 1.4162 1.4206 1.4364 1.4193 1.4176 1.4138 1.0968 1.4119 1.0971 1.4115 1.0979 1.4118 1.0978 1.4131 1.095 1.0949 1.4135 1.0956 1.4149 1.0958 1.0956 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 6 6 9 1 1 1 5 5 7 4 4 4 6 6 21 2 2 2 5 5 14 4 4 10 1 1 9 2 2 8 7 7 17 7 7 18 8 8 15 9 9 16 12 12 16 13 13 15 10 10 19 11 11 19 17 17 18 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 24 9 25 25 5 7 20 7 20 20 6 21 22 21 22 22 5 14 23 14 23 23 10 11 11 9 12 12 8 13 13 17 26 26 18 27 27 15 28 28 16 29 29 16 30 30 15 31 31 19 32 32 19 33 33 18 34 34 120.7568 113.6691 113.9033 119.4243 116.4345 116.1233 110.7033 109.8155 108.8448 111.3439 107.5473 108.5008 109.6242 110.6437 109.1851 108.82 110.6033 107.9499 111.9037 110.3055 108.8768 111.003 107.3379 107.2347 120.6421 120.5078 118.8501 121.5902 119.8626 118.5447 120.7907 120.0388 119.1686 120.6822 119.4106 119.9072 120.5729 119.7617 119.6653 121.6475 118.5881 119.7451 121.4591 118.6816 119.8442 119.6361 119.8308 120.5244 119.4725 119.8983 120.6184 120.098 119.8584 120.0432 120.1591 119.8897 119.9501 119.6347 120.1869 120.1784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 3 14 6 25 -1 180.0714 -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 8 8 8 24 24 24 4 4 24 24 9 9 9 25 25 25 6 6 25 25 1 1 1 7 7 7 20 20 20 1 1 5 5 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 4 4 10 10 1 1 12 12 1 1 9 9 2 2 8 8 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 12 12 30 30 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 8 8 8 8 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 7 20 5 7 20 9 12 9 12 5 14 23 5 14 23 8 13 8 13 6 21 22 6 21 22 6 21 22 10 11 10 11 10 11 2 14 23 2 14 23 2 14 23 17 26 17 26 18 27 18 27 2 13 2 13 15 28 15 28 16 29 16 29 19 32 19 32 19 33 19 33 16 30 16 30 15 31 15 31 13 31 13 31 18 34 18 34 17 34 17 87.7321 -148.9174 -30.273 -131.4022 -8.0517 110.5927 -38.3416 142.2503 -179.1232 1.4688 89.6297 -146.2678 -28.8552 -122.7039 1.3986 118.8112 -37.2213 143.2768 175.0153 -4.4866 -40.076 79.9453 -161.3834 -162.5396 -42.5183 76.153 78.7179 -161.2608 -42.5895 123.0919 -56.9048 -113.9344 66.0689 4.2357 -175.7611 -43.9329 -167.6442 75.4622 -165.0614 71.2272 -45.6664 76.5162 -47.1951 -164.0887 179.7499 -0.3106 -0.2533 179.6862 179.7328 -0.3682 -0.264 179.635 -1.6402 177.866 177.7754 -2.7184 -178.8757 -0.4757 1.6983 -179.9017 -179.1463 -0.5618 1.3438 179.9283 0.4965 -179.7567 -179.4428 0.304 0.5396 -179.8357 -179.3595 0.2651 0.7702 179.7018 -177.6117 1.32 1.1382 179.9504 -177.4302 1.3821 -2.1916 179.0049 178.8843 0.0808 -0.2194 179.8188 -179.9657 0.0724 -0.2947 179.6671 -179.9192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,16,15,10,11,13,12,5,14,7,6,9,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.3,17.1/rA:34NNN1CCCC3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s8;s7;s7;s8;s9;s3s6;s12;s13s15;s10;s11;s17s18;s4;s5;s5;s6;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949034 0.000000 5.400793 3.442101 0.000000 1.501380 2.813729 4.901962 0.000000 2.487690 2.485043 3.469234 1.546452 0.000000 2.800146 1.499526 2.625722 2.547535 1.545098 0.000000 2.472668 4.314838 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7.033060 8.612935 7.590270 8.381215 9.088471 1.413523 1.414930 0.000000 2.128443 2.692825 5.223638 1.108300 2.166343 2.913509 2.152200 2.652201 2.889810 2.606647 3.453180 3.807911 4.104574 4.142406 4.808306 4.922582 4.018256 4.611334 4.839647 0.000000 2.940015 3.442901 3.718785 2.204494 1.105438 2.180952 2.680451 3.987903 4.190640 3.875022 2.786034 5.277970 5.578461 2.834754 6.432956 6.563011 4.832750 4.014399 4.893783 3.075626 0.000000 3.435139 2.922843 3.482817 2.185293 1.104851 2.203514 2.920416 4.168688 3.974321 3.607257 3.717759 5.558464 5.259834 2.675709 6.540327 6.413444 4.760914 4.848434 5.288217 2.379779 1.787593 0.000000 2.597491 2.120535 3.186208 2.881929 2.165023 1.110342 4.120910 2.798635 2.609806 5.373699 4.415252 4.013066 3.779700 2.094404 4.851007 4.765287 6.565940 5.805946 6.751531 3.490678 2.388669 3.079649 0.000000 1.023359 3.926315 6.352024 2.122996 3.291494 3.743958 2.478522 2.061802 3.371685 3.543878 2.736460 2.561211 4.522362 5.178854 3.969144 4.770202 4.505152 3.894409 4.650398 2.791209 3.499962 4.201722 3.425230 0.000000 3.924702 1.020917 3.277044 3.759744 3.269559 2.142089 5.249272 3.377653 2.083396 5.992887 6.173460 4.536700 2.600483 2.494854 4.797172 4.008000 7.384741 7.531565 8.062939 3.464441 4.188241 3.422637 2.852888 4.938417 0.000000 3.855892 4.997279 7.050109 2.756131 3.809685 5.034786 2.175823 4.662132 5.162227 1.096816 3.436523 5.487805 6.266501 6.093748 6.552684 6.884546 2.179061 3.918982 3.442584 2.339549 4.349507 3.642776 5.596128 3.977847 5.670134 0.000000 2.875885 5.055463 6.067817 2.763955 3.068791 4.104694 2.183739 4.265105 5.176545 3.438415 1.097052 5.088536 6.537124 5.114034 6.469721 7.098037 3.920268 2.174938 3.441514 3.824867 2.449572 3.832789 3.827970 2.620262 6.007777 4.345377 0.000000 2.666687 4.649315 7.635925 4.013178 5.146975 5.039786 4.635276 2.170492 3.446237 5.399441 5.012011 1.097933 3.903875 6.466147 2.176121 3.435976 6.354501 6.019988 6.629481 4.216198 5.555833 6.032300 4.599632 2.322742 5.500914 5.536290 4.857200 0.000000 4.660044 2.669426 5.359316 5.098370 5.158273 4.008368 6.584876 3.451055 2.169872 7.276712 7.511453 3.903648 1.097761 4.612039 3.435264 2.177361 8.674526 8.869339 9.390315 4.700750 6.048717 5.537253 4.211870 5.490593 2.369693 6.874087 7.315623 5.001500 0.000000 4.633064 5.363052 8.530269 5.865207 6.795046 6.224717 6.802886 3.457213 3.942055 7.451075 7.381888 2.174654 3.437350 7.466216 1.095041 2.183544 8.530788 8.462389 8.992266 5.753455 7.401067 7.578477 5.849518 4.656310 5.876499 7.314418 7.199761 2.501031 4.346952 0.000000 5.371938 4.633413 7.621771 6.270000 6.801502 5.845142 7.562186 3.949861 3.454662 8.198798 8.383430 3.438986 2.175572 6.751194 2.184423 1.094893 9.487517 9.641841 10.146344 5.923496 7.601637 7.381362 5.721088 5.847621 4.701226 7.840567 8.189533 4.347174 2.503996 2.526934 0.000000 5.679174 7.339815 8.976538 4.733588 5.668142 7.103158 3.448750 6.731351 7.476265 2.177570 3.918891 7.373995 8.630619 8.090806 8.556474 9.118894 1.095648 3.439423 2.179275 4.695371 5.803209 5.509569 7.519050 5.435991 8.071038 2.506188 5.015907 7.112017 9.315715 9.172368 10.094949 0.000000 5.054171 7.376625 8.235350 4.734293 5.202384 6.477635 3.450765 6.450383 7.477740 3.917972 2.176316 7.064747 8.819062 7.386058 8.475889 9.267159 3.438703 1.095792 2.179660 5.582091 4.562287 5.644268 6.312085 4.522212 8.310279 5.014768 2.500977 6.576838 9.638315 9.061574 10.353987 4.346254 0.000000 6.136780 8.290054 9.476835 5.467423 6.205305 7.673647 3.940991 7.438422 8.404903 3.443434 3.443225 8.021223 9.688542 8.621079 9.367229 10.124534 2.180793 2.181969 1.095620 5.913961 5.892307 6.305750 7.804725 5.648917 9.151469 4.348417 4.345939 7.544950 10.476402 9.924975 11.175608 2.512965 2.512763 0.000000 0.5328080 0.2493079 0.1860995 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9382 LenP2D= 30733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -781.588794427591 -781.640289320966 -0.051494893375 -781.752982486549 -0.112693165583 -781.405877380238 0.347105106311 -781.836736545369 -0.430859165131 -781.862616549680 -0.025880004311 -781.863793727389 -0.001177177709 -781.863877764089 -0.000084036700 -781.863888434521 -0.000010670432 -781.863858818944 0.000029615577 -781.863858325842 0.000000493102 -781.863859305574 -0.000000979732 -781.863859365748 -0.000000060174 -781.863859426931 -0.000000061182 -781.863859430714 -0.000000003783 -781.863859430834 -0.000000000121 -781.863859430857 -0.000000000023 -781.863859430849 0.000000000008 -781.863859431 18 7.783957983434e+02 -4.428135459786e+03 1.562143292463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90861707e-01 1.31411827e+00 1.00154615e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 7 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 -0.002012565 -0.001049176 0.012968584 -0.003187287 0.002604999 -0.015167633 -0.017439139 -0.087108254 -0.004055666 -0.002488510 -0.001814747 0.002144693 0.007165151 -0.005799129 -0.000640562 0.000240108 0.001462344 -0.002594090 -0.013817110 -0.001124981 0.007256797 0.008496586 -0.002415951 -0.013256650 0.004296109 -0.009250986 0.011088048 -0.000753099 0.000128173 0.005572897 -0.003787297 -0.001309717 -0.007749688 0.000966758 0.000423463 -0.001598162 -0.000617939 -0.001481163 0.001998382 0.015230998 0.084706852 0.001328217 -0.002815612 0.012059918 -0.001519151 -0.011726411 0.002508767 0.003096798 0.005915670 0.001396974 0.009137721 0.003814347 0.000580985 -0.009569856 0.010658541 0.002157348 -0.000306200 0.003761528 0.000473818 -0.011048425 -0.000559630 0.001982532 -0.000157470 -0.002416150 0.000469892 -0.000419828 0.001508927 -0.004642972 0.012361156 -0.000826251 0.000360181 -0.000901596 -0.000379273 0.000501744 0.002322690 -0.003268690 -0.000136100 0.003453139 -0.002252586 -0.000780551 -0.003419153 0.004897599 0.002573220 -0.002079509 -0.002250630 -0.005000897 0.001694926 -0.001291085 0.004378195 -0.000302251 -0.004520929 0.001194770 0.000925186 0.002540427 0.000801468 0.003675986 0.002198607 0.000189535 -0.004014254 0.004718839 0.000959446 -0.000225077 0.087108254 0.013244096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.873618254508 -781.873635989479 -0.000017734971 -781.873635821716 0.000000167764 -781.873636143363 -0.000000321647 -781.873636160440 -0.000000017077 -781.873636172704 -0.000000012264 -781.873636173448 -0.000000000744 -781.873636173494 -0.000000000046 -781.873636173529 -0.000000000035 -781.873636174 9 7.777554430932e+02 -4.407409213119e+03 1.552153223164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.025152 -14.018977 -14.010991 -9.985802 -9.956597 -9.953489 -9.945896 -9.944451 -9.929012 -9.919408 -9.918865 -9.918406 -9.918335 -9.918291 -9.914724 -9.901524 -9.900792 -9.897286 -9.896784 -0.880820 -0.849902 -0.837219 -0.790715 -0.768361 -0.725469 -0.706401 -0.687244 -0.669196 -0.652131 -0.636684 -0.573195 -0.568657 -0.558488 -0.538518 -0.527498 -0.502182 -0.481857 -0.474610 -0.453205 -0.449131 -0.430580 -0.424817 -0.409882 -0.401718 -0.397865 -0.385410 -0.381932 -0.372143 -0.367789 -0.361579 -0.344316 -0.332924 -0.329069 -0.322247 -0.314733 -0.310045 -0.308111 -0.307140 -0.303935 -0.295888 -0.259125 -0.254393 -0.239282 -0.234577 -0.195367 -0.157542 -0.056133 -0.050888 -0.034923 -0.028675 -0.019247 -0.011051 0.047375 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0.00359 0.01645 -0.02816 -0.00486 -0.01082 -0.00605 0.03354 0.02044 -0.08068 -0.03455 -0.00501 -0.00025 -0.00040 0.00175 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15919 0.83107 0.81424 0.80262 0.93571 1.03203 1.12140 0.13636 0.27071 0.38505 1.15913 0.83116 0.81169 0.78213 1.08581 0.93659 1.08119 0.32817 0.14546 0.31624 1.16045 0.82960 0.95442 0.75814 0.83180 1.05165 0.82044 0.21913 0.15937 0.21471 1.17435 0.81396 0.72707 0.66674 0.85934 0.83078 0.90324 0.02910 0.05169 0.15620 1.17433 0.81409 0.72993 0.62606 0.84427 0.87942 0.92858 0.08795 0.11849 0.23290 1.17433 0.81407 0.73489 0.58857 0.87925 0.83381 0.89838 0.02313 0.02514 0.08213 1.17440 0.81391 0.75326 0.41526 0.89074 0.77457 0.91871 -0.14187 0.19478 -0.24978 1.17436 0.81401 0.76150 0.31106 0.82332 0.92312 0.83441 -0.02936 -0.07677 0.16960 1.17435 0.81403 0.76076 0.30793 0.91605 0.81619 0.85011 -0.07933 -0.04740 0.18000 1.17440 0.81402 0.75238 0.56528 0.91593 0.76486 0.92901 0.10552 0.23531 0.19618 1.17437 0.81402 0.74991 0.54911 0.91589 0.77283 0.92811 0.08696 0.24797 0.16239 1.17434 0.81411 0.74598 0.54691 0.91553 0.89224 0.82000 0.13087 0.10230 0.26298 1.17434 0.81411 0.74621 0.54736 0.88369 0.92349 0.82025 0.10851 0.13025 0.25850 1.17464 0.81363 0.78546 0.35007 0.78660 0.93887 0.78180 0.22727 0.12906 0.24807 1.17439 0.81418 0.75229 0.52169 0.89072 0.92496 0.79540 0.01995 0.13875 0.20839 1.17439 0.81419 0.75195 0.52128 0.91487 0.89761 0.79959 0.14827 0.00111 0.21778 1.17442 0.81413 0.75583 0.52497 0.91177 0.75919 0.93173 0.03808 0.23640 0.07437 1.17442 0.81412 0.75497 0.53061 0.91036 0.75854 0.93406 0.02435 0.22720 0.10714 1.17443 0.81416 0.75588 0.53708 0.93090 0.76144 0.90845 0.14655 0.23604 -0.02543 0.51588 0.21966 0.51396 0.24894 0.51200 0.25221 0.50479 0.20332 0.49965 0.20362 0.49763 0.20074 0.51557 0.24532 0.51532 0.23170 0.51554 0.27095 0.51538 0.26880 0.51607 0.25969 0.51601 0.25899 0.51563 0.25454 0.51574 0.25549 0.51542 0.25189 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 N N N 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 -0.488382 -0.477564 0.000289 -0.212474 -0.436010 -0.053695 0.456022 0.294755 0.307311 -0.452875 -0.401562 -0.405251 -0.406713 -0.235479 -0.240707 -0.241037 -0.220898 -0.235759 -0.239500 0.264455 0.237104 0.235786 0.291889 0.296727 0.301638 0.239105 0.252977 0.213513 0.215821 0.224235 0.224996 0.229828 0.228764 0.232692 0.00000 1.01188349e+00 1.19501410e+00 2.19499442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5720 3.0374 0.5579 4.0190 -100.8789 -130.5299 -107.2889 -2.2351 -4.7903 -5.7926 12.0203 -17.6307 5.6104 -2.2351 -4.7903 -5.7926 34.5752 127.8931 5.4493 22.3820 25.9326 23.3297 25.3886 -4.6237 16.4008 13.2450 -4688.8091 -2819.1461 -489.4534 70.4372 -81.0374 -300.1258 -247.5837 33.0572 -106.0800 -1317.0270 -902.5498 -488.5289 -41.5689 -33.6580 28.8103 0 -781.8736362 6.929E-9 2.766E-5 8.9368138,-13.1079896,4.1711757,-1.6617197,-3.5614729,-4.3066252 C01 [X(C16H15N3)] 1.0118835 1.1950141 0.2194994 @ -0.000030518 0.000042845 -0.000085302 -0.000056774 0.000041139 -0.000021521 -0.000019648 -0.000082287 0.000001276 0.000089703 -0.000103715 0.000049654 -0.000006131 0.000011247 0.000012180 0.000039650 -0.000038289 0.000002689 -0.000018648 0.000014079 0.000011109 -0.000056235 0.000058317 0.000007184 0.000015200 -0.000042447 0.000005070 0.000029138 0.000012477 -0.000020808 0.000031400 -0.000001039 -0.000004604 0.000013052 -0.000026582 0.000016537 0.000001247 0.000001793 0.000002841 0.000002599 0.000097671 0.000040104 -0.000022558 -0.000015320 -0.000017869 0.000035559 0.000008159 0.000009749 -0.000013170 0.000001689 -0.000014837 -0.000014739 -0.000001521 0.000009003 -0.000013542 -0.000005614 -0.000007887 -0.000009119 0.000021264 -0.000000906 -0.000016392 0.000007485 0.000006335 -0.000017311 -0.000000527 0.000002231 -0.000005059 0.000011406 0.000004330 0.000018706 0.000006378 0.000009037 0.000022456 -0.000005122 0.000009965 -0.000000568 0.000002934 -0.000006506 -0.000001951 -0.000002991 0.000003128 -0.000004300 -0.000004211 -0.000008267 0.000004611 0.000006599 0.000009371 0.000008480 -0.000005214 -0.000003063 0.000005165 -0.000005570 0.000000397 0.000000380 0.000003089 -0.000012086 -0.000005728 -0.000005746 -0.000001675 -0.000004953 -0.000002372 -0.000006858 234.1912999999999 AuxInfo=1/0/N:19,17,18,16,15,10,11,13,12,5,14,7,6,9,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.3,17.1/rA:34NNN1CCCC3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s8;s7;s7;s8;s9;s3s6;s12;s13s15;s10;s11;s17s18;s4;s5;s5;s6;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000291061 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:19,17,18,16,15,10,11,13,12,5,14,7,6,9,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.3,17.1/rA:34NNN1CCCC3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s8;s7;s7;s8;s9;s3s6;s12;s13s15;s10;s11;s17s18;s4;s5;s5;s6;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30369.inp" -scrdir="/scratch/" chk=000291061-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 000291061 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 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000053 0.081740 0.022387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.319332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.6269143770 220 516 220 66 66 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 34 34 34 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,16,15,10,11,13,12,5,14,7,6,9,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.3,17.1/rA:34NNN1CCCC3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s8;s7;s7;s8;s9;s3s6;s12;s13s15;s10;s11;s17s18;s4;s5;s5;s6;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909461 0.000000 5.437419 3.475968 0.000000 1.494065 2.840799 4.968066 0.000000 2.510220 2.518932 3.534153 1.556984 0.000000 2.787357 1.482737 2.670384 2.544919 1.556955 0.000000 2.471524 4.357597 6.070802 1.526433 2.546413 3.885296 0.000000 1.422652 2.484720 5.583146 2.535773 3.340528 2.996068 3.750523 0.000000 2.495596 1.421403 4.759213 3.052833 3.350259 2.507923 4.519280 1.436374 0.000000 3.594296 5.206654 7.023313 2.557187 3.597945 4.966940 1.416206 4.669562 5.363184 0.000000 3.029822 5.236071 6.488469 2.559217 3.175095 4.459130 1.420563 4.446137 5.367223 2.442359 0.000000 2.459463 3.763733 6.893477 3.746206 4.718276 4.367033 4.697031 1.419261 2.454737 5.494090 5.267687 0.000000 3.774928 2.459113 5.570873 4.421690 4.726859 3.727063 5.855076 2.461196 1.417580 6.588826 6.731002 2.806094 0.000000 4.250236 2.429071 1.193363 3.848581 2.500893 1.477094 5.041338 4.413166 3.682403 6.051181 5.518138 5.745857 4.645307 0.000000 3.762582 4.268130 7.466747 4.934584 5.778056 5.161618 6.002599 2.471595 2.847090 6.708681 6.657508 1.411484 2.439942 6.398112 0.000000 4.277173 3.760520 6.896044 5.205815 5.782792 4.907768 6.491097 2.855043 2.468159 7.179971 7.290936 2.441671 1.411832 5.937900 1.413109 0.000000 4.766941 6.589274 8.171194 3.859767 4.784695 6.232502 2.459271 5.924370 6.727561 1.413838 2.823251 6.622415 7.954515 7.253646 7.878296 8.468153 0.000000 4.351846 6.611327 7.719056 3.859268 4.476490 5.835662 2.460070 5.744473 6.727235 2.822184 1.411936 6.428488 8.068642 6.816925 7.827647 8.556793 2.444991 0.000000 5.076318 7.195914 8.483857 4.371804 5.146653 6.602661 2.845372 6.382649 7.318628 2.449774 2.450099 7.033061 8.612935 7.590270 8.381216 9.088471 1.413523 1.414931 0.000000 2.128443 2.692825 5.223638 1.108299 2.166343 2.913509 2.152200 2.652201 2.889810 2.606647 3.453180 3.807911 4.104574 4.142407 4.808306 4.922582 4.018256 4.611334 4.839647 0.000000 2.940015 3.442900 3.718785 2.204494 1.105437 2.180952 2.680451 3.987903 4.190639 3.875021 2.786034 5.277970 5.578461 2.834754 6.432956 6.563010 4.832750 4.014400 4.893784 3.075626 0.000000 3.435139 2.922844 3.482817 2.185294 1.104852 2.203514 2.920417 4.168688 3.974320 3.607257 3.717760 5.558464 5.259835 2.675709 6.540327 6.413444 4.760915 4.848434 5.288217 2.379780 1.787593 0.000000 2.597491 2.120534 3.186208 2.881930 2.165023 1.110341 4.120911 2.798635 2.609805 5.373698 4.415253 4.013065 3.779699 2.094404 4.851007 4.765286 6.565940 5.805946 6.751532 3.490678 2.388669 3.079649 0.000000 1.023359 3.926315 6.352024 2.122996 3.291494 3.743958 2.478522 2.061802 3.371684 3.543877 2.736460 2.561210 4.522362 5.178854 3.969144 4.770202 4.505152 3.894409 4.650399 2.791209 3.499962 4.201722 3.425230 0.000000 3.924702 1.020917 3.277043 3.759744 3.269559 2.142090 5.249273 3.377654 2.083396 5.992887 6.173461 4.536700 2.600483 2.494854 4.797172 4.008000 7.384741 7.531566 8.062940 3.464441 4.188240 3.422637 2.852888 4.938417 0.000000 3.855891 4.997279 7.050109 2.756131 3.809685 5.034786 2.175823 4.662132 5.162227 1.096817 3.436523 5.487805 6.266501 6.093748 6.552684 6.884546 2.179062 3.918982 3.442584 2.339549 4.349506 3.642776 5.596128 3.977846 5.670134 0.000000 2.875884 5.055463 6.067817 2.763955 3.068791 4.104693 2.183740 4.265106 5.176544 3.438415 1.097052 5.088535 6.537124 5.114034 6.469720 7.098036 3.920268 2.174939 3.441515 3.824866 2.449572 3.832789 3.827970 2.620262 6.007777 4.345377 0.000000 2.666687 4.649315 7.635924 4.013178 5.146975 5.039786 4.635276 2.170492 3.446236 5.399441 5.012011 1.097932 3.903875 6.466147 2.176121 3.435976 6.354501 6.019988 6.629482 4.216198 5.555833 6.032301 4.599631 2.322742 5.500914 5.536291 4.857200 0.000000 4.660044 2.669426 5.359316 5.098369 5.158273 4.008368 6.584876 3.451054 2.169872 7.276712 7.511453 3.903648 1.097761 4.612038 3.435264 2.177361 8.674526 8.869339 9.390316 4.700750 6.048716 5.537253 4.211869 5.490592 2.369692 6.874086 7.315622 5.001499 0.000000 4.633064 5.363052 8.530269 5.865207 6.795046 6.224717 6.802886 3.457213 3.942056 7.451074 7.381887 2.174654 3.437350 7.466216 1.095041 2.183545 8.530788 8.462389 8.992266 5.753455 7.401067 7.578477 5.849517 4.656309 5.876500 7.314418 7.199760 2.501031 4.346953 0.000000 5.371939 4.633413 7.621772 6.270000 6.801502 5.845142 7.562187 3.949861 3.454663 8.198798 8.383430 3.438987 2.175572 6.751195 2.184423 1.094893 9.487518 9.641841 10.146345 5.923497 7.601638 7.381363 5.721088 5.847621 4.701226 7.840567 8.189533 4.347175 2.503997 2.526935 0.000000 5.679174 7.339816 8.976539 4.733588 5.668142 7.103158 3.448750 6.731352 7.476264 2.177571 3.918891 7.373996 8.630619 8.090807 8.556475 9.118895 1.095649 3.439423 2.179275 4.695371 5.803210 5.509570 7.519051 5.435991 8.071038 2.506189 5.015908 7.112018 9.315715 9.172368 10.094950 0.000000 5.054171 7.376625 8.235350 4.734293 5.202385 6.477635 3.450765 6.450384 7.477740 3.917971 2.176316 7.064747 8.819063 7.386059 8.475889 9.267160 3.438702 1.095792 2.179660 5.582092 4.562288 5.644268 6.312085 4.522213 8.310280 5.014768 2.500978 6.576838 9.638315 9.061575 10.353987 4.346253 0.000000 6.136780 8.290054 9.476835 5.467423 6.205306 7.673647 3.940991 7.438423 8.404902 3.443434 3.443225 8.021223 9.688542 8.621080 9.367229 10.124534 2.180792 2.181969 1.095620 5.913961 5.892307 6.305750 7.804726 5.648918 9.151469 4.348417 4.345940 7.544951 10.476402 9.924975 11.175608 2.512965 2.512763 0.000000 C16H15N3 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,16,15,10,11,13,12,5,14,7,6,9,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,15.3,17.1/rA:34NNN1CCCC3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s8;s7;s7;s8;s9;s3s6;s12;s13s15;s10;s11;s17s18;s4;s5;s5;s6;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5328080 0.2493079 0.1860995 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= 10440 NPrTT= 53745 LenC2= 9382 LenP2D= 30733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -781.611649834368 -781.648669228380 -0.037019394012 -781.739590761755 -0.090921533374 -781.482366776978 0.257223984776 -781.857697196730 -0.375330419752 -781.871819693816 -0.014122497087 -781.873473727705 -0.001654033888 -781.873576417593 -0.000102689888 -781.873584150893 -0.000007733300 -781.873650159309 -0.000066008416 -781.873648548595 0.000001610713 -781.873650905103 -0.000002356508 -781.873650877533 0.000000027570 -781.873651047973 -0.000000170441 -781.873651054389 -0.000000006416 -781.873651054651 -0.000000000261 -781.873651054698 -0.000000000047 -781.873651054699 -0.000000000001 -781.873651055 18 7.777554061311e+02 -4.407409153263e+03 1.552153181700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.54D+02 8.73D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.40D+02 2.27D+00. 102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 8.92D-01 7.87D-02. 102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.48D-04 2.13D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.10D-07 4.33D-05. 7 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 7.98D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.43D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.879 -6.426 191.894 13.140 5.034 134.601 416.880 -5.771 356.643 42.927 19.013 274.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2560S 2018-04-11T18:10:41.000+02:00 -14.02516 -14.01898 -14.01100 -9.98581 -9.95660 -9.95349 -9.94590 -9.94446 -9.92901 -9.91940 -9.91886 -9.91840 -9.91833 -9.91829 -9.91472 -9.90152 -9.90079 -9.89729 -9.89679 -0.88082 -0.84991 -0.83722 -0.79072 -0.76836 -0.72547 -0.70640 -0.68724 -0.66920 -0.65213 -0.63668 -0.57320 -0.56866 -0.55849 -0.53852 -0.52750 -0.50219 -0.48186 -0.47461 -0.45321 -0.44913 -0.43058 -0.42482 -0.40988 -0.40172 -0.39786 -0.38541 -0.38193 -0.37214 -0.36779 -0.36158 -0.34432 -0.33292 -0.32907 -0.32225 -0.31473 -0.31004 -0.30811 -0.30714 -0.30394 -0.29589 -0.25913 -0.25440 -0.23928 -0.23457 -0.19537 -0.15754 -0.05613 -0.05089 -0.03493 -0.02868 -0.01925 -0.01106 0.04737 0.07020 0.07329 0.07808 0.08239 0.09625 0.10178 0.11006 0.11724 0.11954 0.12443 0.12785 0.13471 0.13921 0.14556 0.14951 0.15767 0.16092 0.17088 0.17419 0.18853 0.19265 0.20217 0.21322 0.22228 0.22976 0.23393 0.24044 0.24514 0.25172 0.26240 0.26563 0.27618 0.28099 0.28190 0.29447 0.29992 0.30457 0.31198 0.32010 0.32852 0.33316 0.33626 0.34833 0.35486 0.35610 0.35847 0.36444 0.36568 0.37343 0.37825 0.38077 0.38592 0.39184 0.40016 0.40417 0.40999 0.41139 0.41843 0.42351 0.42665 0.43750 0.44442 0.44919 0.46372 0.46862 0.47515 0.48444 0.49612 0.50889 0.51563 0.52106 0.54186 0.55803 0.56552 0.58898 0.60081 0.60269 0.60814 0.62508 0.62780 0.63474 0.63706 0.64563 0.65900 0.67619 0.68983 0.70771 0.71325 0.73287 0.74157 0.76678 0.80627 0.82485 0.83498 0.88419 0.89385 0.90700 0.90911 0.91911 0.92356 0.93560 0.96277 0.98055 0.99169 1.00931 1.03449 1.04174 1.05169 1.08063 1.09254 1.11669 1.13138 1.14947 1.15619 1.18501 1.19403 1.20257 1.24015 1.26129 1.28898 1.32167 1.32905 1.35413 1.43502 1.44358 1.48792 1.55448 1.62474 22.28627 22.34812 22.47294 22.52611 22.54415 22.56185 22.58807 22.60835 22.63192 22.65233 22.66246 22.66714 22.67575 22.69060 22.76647 22.77900 31.47726 31.53862 31.56874 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 N N N 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 -0.488330 -0.477537 0.000318 -0.212582 -0.435997 -0.053704 0.456316 0.294636 0.307235 -0.452912 -0.401720 -0.405110 -0.406598 -0.235535 -0.240726 -0.241057 -0.220950 -0.235690 -0.239499 0.264436 0.237111 0.235758 0.291903 0.296740 0.301638 0.239115 0.252964 0.213490 0.215781 0.224239 0.224993 0.229855 0.228727 0.232692 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 N N N C C C C C C C C C C C C C C C C -0.191590 -0.175899 0.000318 0.051854 0.036872 0.238199 0.456316 0.294636 0.307235 -0.213796 -0.148756 -0.191621 -0.190817 -0.235535 -0.016487 -0.016064 0.008905 -0.006963 -0.006808 0.00000 -1.02045218e+00 -1.20435714e+00 8.88846485e-02 2.46878675e+02 -6.42590284e+00 1.91894164e+02 1.31398510e+01 5.03439363e+00 1.34601160e+02 -0.0003 0.0005 0.0007 5.5668 7.5456 10.4356 27.3210 55.6210 66.9025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2800 55.5970 66.8983 75.4041 89.1591 126.8855 173.9811 206.5445 240.8103 263.6002 280.1038 313.7525 331.4477 338.9630 401.9495 405.5558 427.5558 461.8485 486.3734 518.0043 532.8294 555.4154 566.9461 573.5628 581.8190 615.6363 623.5880 647.2596 707.0742 720.5856 741.8113 756.1625 779.2837 822.1933 834.5065 855.6709 868.9835 908.8863 912.2756 919.6694 934.8305 953.1993 978.4383 990.1975 996.1755 998.9141 1026.7930 1040.5148 1050.0760 1087.9034 1094.7290 1106.2646 1128.6850 1169.8446 1173.8738 1187.2354 1191.6931 1216.0565 1239.7308 1253.2376 1267.7330 1271.1680 1296.2553 1321.7152 1328.1255 1341.5735 1349.5451 1376.8761 1386.4517 1409.5736 1442.1327 1450.8713 1464.5665 1482.9451 1484.8070 1501.9889 1593.2108 1601.0680 1609.9067 1613.6876 2190.4345 2968.5109 2980.4239 3007.8778 3076.5446 3110.5995 3114.3613 3120.2417 3121.7881 3136.0304 3142.0196 3147.8124 3165.2749 3165.6958 3515.2371 3551.4764 4.0754 4.7639 5.4265 5.1247 4.1469 5.2394 4.8088 4.9784 4.0074 4.8665 4.4110 3.4435 3.1439 4.2267 2.5107 2.4455 2.7558 2.9529 3.0824 3.0234 2.7914 3.7000 3.6905 2.3287 5.6736 6.1606 5.7521 4.9570 1.7339 4.1648 1.2634 2.7106 2.5136 4.1200 1.4985 1.2470 3.1922 1.3851 2.9926 1.9062 2.4827 1.2957 1.3896 6.1703 2.4796 1.4964 2.1863 2.3818 2.4117 1.7790 3.4828 3.3401 2.0678 1.0537 1.0568 1.1164 1.3208 2.0589 1.5985 2.1580 1.6460 1.4508 1.8096 1.3980 1.1630 1.3972 1.1641 5.4947 5.1125 1.5669 2.1168 1.3641 1.3610 1.9139 2.1353 2.8603 6.0041 5.3994 6.2470 6.1787 12.5864 1.0822 1.0851 1.0592 1.1040 1.0875 1.0893 1.0862 1.0881 1.0911 1.0911 1.0959 1.1014 1.1004 1.0760 1.0772 0.0018 0.0087 0.0143 0.0172 0.0194 0.0497 0.0858 0.1251 0.1369 0.1992 0.2039 0.1997 0.2035 0.2861 0.2390 0.2370 0.2968 0.3711 0.4296 0.4780 0.4669 0.6725 0.6989 0.4514 1.1316 1.3757 1.3179 1.2236 0.5108 1.2741 0.4096 0.9132 0.8994 1.6410 0.6148 0.5379 1.4203 0.6742 1.4674 0.9499 1.2783 0.6936 0.7838 3.5645 1.4498 0.8797 1.3581 1.5193 1.5668 1.2405 2.4592 2.4084 1.5521 0.8496 0.8580 0.9272 1.1051 1.7939 1.4475 1.9969 1.5586 1.3812 1.7915 1.4389 1.2086 1.4816 1.2492 6.1374 5.7902 1.8343 2.5938 1.6918 1.7200 2.4798 2.7737 3.8019 8.9793 8.1548 9.5395 9.4795 35.5806 5.6188 5.6791 5.6460 6.1566 6.1996 6.2247 6.2306 6.2477 6.3221 6.3463 6.3979 6.5018 6.4971 7.8339 8.0049 0.1126 0.3690 0.6481 0.6212 3.3395 2.7915 1.9230 0.5391 0.7980 5.6576 3.7140 11.8217 14.9279 2.7342 11.4722 15.7219 61.9174 6.7294 20.1457 4.8174 9.7810 5.4088 11.2215 34.3313 5.3851 1.7230 1.5681 7.9334 48.1555 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