Gaussian 09 GINC-KIMIK2072 CBGUSER 000140473 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:13,14,9,8,6,10,7,11,12,5,4,2,1,3/CRV:8.3,9.3,12.1,14.1/rA:32OO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5;s2s4s10;s1s3s7;s9;s10;s6;s6;s7;s8;s8;s9;s9;s4;s10;s13;s13;s13;s14;s14;s14;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11629.inp" -scrdir="/scratch/" chk=000140473.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140473 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 12 32 11 12 7 11 22 10 30 31 7 8 15 16 12 17 9 18 19 13 20 21 11 14 23 24 25 26 27 28 29 1.3581 0.9809 1.2293 1.2248 1.4431 1.3892 1.0162 1.4608 1.0194 1.0195 1.5285 1.5313 1.0982 1.0975 1.5161 1.0964 1.529 1.0968 1.0965 1.5205 1.0962 1.0962 1.5234 1.5235 1.0959 1.0948 1.0944 1.0947 1.0953 1.0963 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 11 10 10 30 7 7 7 8 8 15 4 4 4 6 6 12 6 6 6 9 9 18 8 8 8 13 13 20 5 5 5 11 11 14 2 2 4 1 1 3 9 9 9 24 24 25 10 10 10 27 27 28 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 32 11 22 22 30 31 31 8 15 16 15 16 16 6 12 17 12 17 17 9 18 19 18 19 19 13 20 21 20 21 21 11 14 23 14 23 23 4 10 10 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 111.8845 122.8809 117.9799 119.0303 109.6521 109.5934 106.161 112.7086 109.9358 109.0331 109.3735 109.3456 106.2349 110.7617 105.7924 108.5316 111.9516 110.9104 108.704 111.2635 109.5622 110.0571 109.5812 109.1422 107.142 111.4968 109.8699 109.8566 109.0536 109.2253 107.2369 108.3055 110.2475 108.5637 110.2835 109.8855 109.5246 124.6589 123.2558 112.0825 122.7879 112.3034 124.8822 110.9796 110.2626 111.0097 108.0963 108.31 108.0771 111.1998 111.508 110.6758 108.1975 107.8662 107.2256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 11 11 11 22 22 22 7 7 22 22 30 30 30 31 31 31 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 4 4 6 6 17 17 6 6 6 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 5 5 14 14 23 23 5 5 5 11 11 11 23 23 23 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 7 6 12 17 6 12 17 2 10 2 10 11 14 23 11 14 23 4 12 17 4 12 17 4 12 17 9 18 19 9 18 19 9 18 19 1 3 1 3 1 3 13 20 21 13 20 21 13 20 21 24 25 26 24 25 26 24 25 26 2 4 2 4 2 4 27 28 29 27 28 29 27 28 29 0.6557 178.8649 151.2272 -87.2602 29.2457 -32.6092 88.9034 -154.5907 0.0182 -179.3984 -176.1069 4.4765 -179.3196 -58.5741 61.403 64.5235 -174.7311 -54.754 -63.3152 178.8711 57.2625 58.9819 -58.8318 179.5596 175.0679 57.2542 -64.3544 -178.768 -57.44 60.1232 58.6192 179.9471 -62.4897 -57.3284 63.9996 -178.4372 145.8941 -35.9412 -93.3638 84.8009 29.505 -152.3303 -178.4472 -57.4227 60.3207 60.236 -178.7395 -60.9961 -56.8041 64.2204 -178.0362 -60.1476 -179.8947 60.3628 178.3528 58.6056 -61.1369 61.4513 -58.2958 -178.0383 31.5145 -149.0593 -89.2085 90.2176 149.9555 -30.6183 60.0857 -60.7703 179.9596 179.6388 58.7829 -60.4873 -59.3096 179.8344 60.5643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6635 LenP2D= 21754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.97D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00255 0.00287 0.00379 0.00384 0.00396 0.00483 0.00497 0.00539 0.01220 0.01485 0.01947 0.02245 0.03418 0.03571 0.03594 0.03618 0.04473 0.04814 0.04845 0.04875 0.04903 0.05363 0.05542 0.05550 0.05631 0.05725 0.05765 0.05849 0.06726 0.07051 0.08280 0.08358 0.08387 0.12162 0.12214 0.12244 0.14505 0.15566 0.15741 0.15999 0.16000 0.16014 0.16073 0.16241 0.16355 0.16578 0.17485 0.18239 0.18762 0.19626 0.21837 0.22066 0.22660 0.24446 0.24562 0.25677 0.26727 0.27564 0.29099 0.29495 0.29717 0.30493 0.31203 0.32061 0.33633 0.33873 0.33950 0.34049 0.34071 0.34108 0.34123 0.34162 0.34204 0.34264 0.34278 0.34307 0.34382 0.34559 0.35123 0.39691 0.40626 0.44458 0.45175 0.47308 0.48554 0.51435 0.52017 0.86358 0.93200 RFO step: Lambda=-7.22031780D-07. 1 2 0.00072482 0.00000068 0.00000230 0.00000221 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 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 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 2.63358 1.88164 2.40336 2.36679 2.77221 2.60887 1.93295 2.77041 1.92891 1.93890 2.95599 2.91584 2.09615 2.09206 2.88161 2.08969 2.92161 2.09318 2.09237 2.91756 2.09680 2.09646 2.92903 2.93150 2.11717 2.09010 2.08910 2.09021 2.08689 2.08434 2.09326 1.91501 2.13059 2.04122 2.10173 2.01609 1.96882 2.00600 1.96949 1.90210 1.88073 1.91838 1.91778 1.87249 1.98099 1.88610 1.87677 1.91251 1.88996 1.91685 1.95612 1.91179 1.91454 1.91729 1.90981 1.85137 1.96366 1.90907 1.90911 1.91155 1.91187 1.85544 1.87111 1.93431 1.96773 1.97861 1.83447 1.87705 2.13031 2.12536 2.02712 2.14162 1.94665 2.19426 1.93631 1.94559 1.93677 1.88305 1.87666 1.88277 1.90317 1.92132 1.97348 1.88175 1.87051 1.91079 -0.00391 3.10081 1.76897 -2.38928 -0.32103 -1.52094 0.60399 2.67224 -0.07109 3.04079 -3.05933 0.05255 2.68681 -1.42875 0.67634 0.33014 2.49777 -1.68033 -1.07457 3.09848 1.00792 1.06166 -1.04848 -3.13904 3.08818 0.97804 -1.11252 -3.11769 -0.98500 1.04039 1.03842 -3.11207 -1.08668 -1.01836 1.11433 3.13972 2.87586 -0.30395 -1.24067 1.86271 0.83334 -2.34646 -3.13809 -1.00955 1.01612 1.01554 -3.13910 -1.11344 -1.01028 1.11826 -3.13926 -1.04251 -3.14157 1.04261 3.11354 1.01448 -1.08453 1.08490 -1.01416 -3.11316 -0.28312 2.88809 -2.42348 0.74773 1.81450 -1.29747 0.95322 -1.10782 3.03213 3.05819 0.99715 -1.14608 -1.20485 3.01729 0.87406 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00008 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00040 0.00004 0.00012 0.00031 0.00012 -0.00042 0.00003 -0.00008 0.00032 -0.00008 0.00002 0.00000 -0.00016 0.00001 0.00010 -0.00004 -0.00003 0.00005 -0.00001 -0.00002 -0.00006 0.00067 -0.00008 0.00000 0.00002 0.00000 0.00002 0.00005 -0.00014 -0.00001 0.00028 -0.00045 0.00010 0.00070 0.00075 0.00017 0.00045 -0.00028 -0.00020 -0.00002 -0.00002 0.00005 0.00014 -0.00034 0.00045 -0.00043 0.00021 -0.00002 -0.00026 0.00022 0.00005 0.00002 -0.00011 0.00011 -0.00002 -0.00003 0.00005 -0.00005 -0.00001 0.00007 0.00037 0.00006 -0.00025 -0.00105 0.00093 -0.00004 0.00023 0.00001 -0.00025 0.00010 0.00017 -0.00024 0.00005 0.00001 -0.00003 -0.00004 0.00003 -0.00003 0.00028 -0.00061 -0.00036 -0.00021 0.00090 0.00003 -0.00059 0.00025 -0.00227 -0.00296 -0.00292 -0.00271 -0.00340 -0.00336 0.00120 0.00150 0.00169 0.00199 -0.00251 -0.00353 -0.00372 -0.00434 -0.00537 -0.00555 0.00092 0.00157 0.00172 0.00100 0.00165 0.00180 0.00081 0.00145 0.00160 0.00078 0.00079 0.00106 0.00084 0.00085 0.00113 0.00081 0.00081 0.00109 -0.00244 -0.00155 -0.00275 -0.00187 -0.00277 -0.00188 0.00096 0.00085 0.00095 0.00084 0.00074 0.00083 0.00076 0.00066 0.00075 0.00007 0.00008 0.00013 0.00016 0.00017 0.00022 0.00012 0.00012 0.00017 0.00700 0.00668 0.00735 0.00703 0.00739 0.00707 0.00474 0.00518 0.00585 0.00452 0.00496 0.00563 0.00504 0.00548 0.00615 0.00004 0.00004 0.00039 -0.00005 -0.00009 -0.00032 -0.00012 0.00057 0.00001 0.00015 -0.00037 0.00009 -0.00002 -0.00001 0.00019 0.00001 -0.00011 0.00003 0.00003 -0.00005 0.00001 0.00002 0.00012 -0.00063 -0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00004 0.00015 -0.00001 -0.00026 0.00045 -0.00015 -0.00078 -0.00100 -0.00047 -0.00047 0.00032 0.00017 0.00003 0.00002 -0.00005 -0.00012 0.00031 -0.00046 0.00056 -0.00026 -0.00005 0.00028 -0.00022 -0.00004 -0.00004 0.00011 -0.00011 -0.00001 0.00005 -0.00004 0.00006 0.00001 -0.00006 -0.00016 0.00000 -0.00001 0.00085 -0.00075 0.00006 -0.00027 0.00005 0.00021 -0.00009 -0.00020 0.00026 -0.00006 -0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00037 0.00059 0.00041 0.00024 -0.00080 -0.00011 0.00066 -0.00010 0.00154 0.00239 0.00225 0.00183 0.00268 0.00254 -0.00126 -0.00131 -0.00161 -0.00166 -0.00022 0.00072 0.00079 0.00243 0.00337 0.00344 -0.00096 -0.00168 -0.00179 -0.00102 -0.00173 -0.00185 -0.00081 -0.00153 -0.00164 -0.00043 -0.00045 -0.00074 -0.00054 -0.00056 -0.00084 -0.00051 -0.00053 -0.00081 0.00307 0.00227 0.00347 0.00267 0.00347 0.00266 -0.00102 -0.00092 -0.00099 -0.00090 -0.00080 -0.00087 -0.00081 -0.00071 -0.00077 0.00002 0.00002 -0.00003 -0.00007 -0.00008 -0.00013 -0.00004 -0.00004 -0.00009 -0.00653 -0.00648 -0.00696 -0.00691 -0.00701 -0.00695 -0.00504 -0.00545 -0.00603 -0.00466 -0.00507 -0.00566 -0.00506 -0.00548 -0.00606 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00015 0.00004 0.00007 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00012 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00009 -0.00025 -0.00029 -0.00003 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00013 -0.00005 -0.00007 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00021 0.00005 -0.00026 -0.00021 0.00018 0.00001 -0.00003 0.00007 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00005 0.00003 0.00010 -0.00009 0.00007 0.00015 -0.00073 -0.00057 -0.00067 -0.00088 -0.00072 -0.00082 -0.00007 0.00019 0.00008 0.00034 -0.00272 -0.00281 -0.00293 -0.00191 -0.00199 -0.00212 -0.00004 -0.00011 -0.00008 -0.00001 -0.00008 -0.00005 -0.00001 -0.00007 -0.00004 0.00035 0.00033 0.00033 0.00030 0.00029 0.00028 0.00029 0.00028 0.00028 0.00063 0.00072 0.00072 0.00080 0.00070 0.00078 -0.00007 -0.00007 -0.00004 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 0.00009 0.00010 0.00009 0.00009 0.00010 0.00009 0.00008 0.00008 0.00007 0.00047 0.00021 0.00039 0.00013 0.00037 0.00011 -0.00029 -0.00027 -0.00019 -0.00013 -0.00011 -0.00002 -0.00002 0.00000 0.00009 2.63358 1.88163 2.40335 2.36677 2.77224 2.60886 1.93296 2.77056 1.92895 1.93897 2.95595 2.91585 2.09615 2.09206 2.88163 2.08972 2.92161 2.09318 2.09237 2.91756 2.09679 2.09646 2.92910 2.93154 2.11705 2.09010 2.08910 2.09021 2.08687 2.08435 2.09327 1.91499 2.13061 2.04123 2.10168 2.01600 1.96858 2.00571 1.96947 1.90214 1.88070 1.91840 1.91779 1.87249 1.98101 1.88607 1.87676 1.91264 1.88991 1.91678 1.95614 1.91178 1.91454 1.91727 1.90981 1.85136 1.96363 1.90908 1.90911 1.91156 1.91187 1.85545 1.87132 1.93436 1.96748 1.97840 1.83465 1.87706 2.13029 2.12543 2.02709 2.14162 1.94662 2.19429 1.93630 1.94560 1.93677 1.88305 1.87666 1.88277 1.90309 1.92131 1.97353 1.88177 1.87061 1.91070 -0.00384 3.10096 1.76824 -2.38986 -0.32170 -1.52181 0.60327 2.67142 -0.07116 3.04098 -3.05926 0.05289 2.68409 -1.43156 0.67340 0.32824 2.49578 -1.68245 -1.07461 3.09837 1.00784 1.06165 -1.04856 -3.13909 3.08817 0.97797 -1.11256 -3.11734 -0.98466 1.04072 1.03872 -3.11178 -1.08640 -1.01807 1.11461 3.13999 2.87649 -0.30323 -1.23996 1.86351 0.83404 -2.34568 -3.13816 -1.00962 1.01607 1.01548 -3.13916 -1.11347 -1.01033 1.11821 -3.13928 -1.04242 -3.14147 1.04270 3.11363 1.01458 -1.08444 1.08498 -1.01408 -3.11309 -0.28265 2.88830 -2.42309 0.74786 1.81487 -1.29736 0.95293 -1.10809 3.03194 3.05806 0.99704 -1.14611 -1.20487 3.01730 0.87415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.004171 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.896722e-08 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 12 32 11 12 7 11 22 10 30 31 7 8 15 16 12 17 9 18 19 13 20 21 11 14 23 24 25 26 27 28 29 1.3936 0.9957 1.2718 1.2524 1.467 1.3806 1.0229 1.466 1.0207 1.026 1.5642 1.543 1.1092 1.1071 1.5249 1.1058 1.5461 1.1077 1.1072 1.5439 1.1096 1.1094 1.55 1.5513 1.1204 1.106 1.1055 1.1061 1.1043 1.103 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 11 10 10 30 7 7 7 8 8 15 4 4 4 6 6 12 6 6 6 9 9 18 8 8 8 13 13 20 5 5 5 11 11 14 2 2 4 1 1 3 9 9 9 24 24 25 10 10 10 27 27 28 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 32 11 22 22 30 31 31 8 15 16 15 16 16 6 12 17 12 17 17 9 18 19 18 19 19 13 20 21 20 21 21 11 14 23 14 23 23 4 10 10 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 109.7221 122.0738 116.9536 120.4201 115.5135 112.8053 114.9354 112.8437 108.9821 107.7579 109.9153 109.881 107.286 113.5025 108.0656 107.5311 109.5785 108.2866 109.8272 112.0775 109.5373 109.6948 109.8527 109.4242 106.0754 112.5093 109.3816 109.3839 109.5238 109.5421 106.3086 107.2067 110.8278 112.7427 113.3661 105.1071 107.547 122.058 121.7741 116.1453 122.7058 111.5346 125.7221 110.9424 111.4743 110.9685 107.891 107.5246 107.875 109.0439 110.0835 113.072 107.8161 107.1723 109.4804 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 32 32 11 11 11 22 22 22 7 7 22 22 30 30 30 31 31 31 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 4 4 6 6 17 17 6 6 6 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 5 5 14 14 23 23 5 5 5 11 11 11 23 23 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 7 6 12 17 6 12 17 2 10 2 10 11 14 23 11 14 23 4 12 17 4 12 17 4 12 17 9 18 19 9 18 19 9 18 19 1 3 1 3 1 3 13 20 21 13 20 21 13 20 21 24 25 26 24 25 26 24 25 26 2 4 2 4 2 4 27 28 29 27 28 29 27 28 -0.2241 177.6636 101.3547 -136.8958 -18.3937 -87.1432 34.6062 153.1083 -4.0731 174.2247 -175.2868 3.011 153.9431 -81.8611 38.7513 18.9159 143.1117 -96.2759 -61.5681 177.5298 57.7494 60.8288 -60.0733 -179.8537 176.9398 56.0376 -63.7428 -178.6304 -56.4361 59.61 59.4973 -178.3083 -62.2622 -58.3479 63.8464 179.8925 164.7745 -17.4149 -71.0853 106.7253 47.747 -134.4424 -179.7994 -57.8429 58.2191 58.1862 -179.8573 -63.7953 -57.885 64.0715 -179.8665 -59.7316 -179.9986 59.737 178.3925 58.1255 -62.1389 62.1601 -58.1068 -178.3712 -16.2216 165.4754 -138.8552 42.8417 103.9633 -74.3397 54.6155 -63.4733 173.7283 175.2216 57.1327 -65.6657 -69.033 172.8782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:13,14,9,8,6,10,7,11,12,5,4,2,1,3/CRV:8.3,9.3,12.1,14.1/rA:32OO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5;s2s4s10;s1s3s7;s9;s10;s6;s6;s7;s8;s8;s9;s9;s4;s10;s13;s13;s13;s14;s14;s14;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.968959 0.000000 2.268467 3.972735 0.000000 3.503369 2.320221 2.736249 0.000000 6.115389 2.757832 5.133431 3.593835 0.000000 3.251581 4.273856 3.245570 2.445964 6.033489 0.000000 2.388690 2.878767 2.433624 1.443115 4.843152 1.528502 0.000000 4.569242 4.629740 4.639420 3.004572 6.289515 1.531278 2.547204 0.000000 5.647688 6.157068 5.692404 4.406765 7.693412 2.526069 3.898247 1.529041 0.000000 5.502132 2.426105 4.464008 2.417035 1.460785 4.790315 3.797417 4.934757 6.288991 0.000000 4.110450 1.229292 3.526310 1.389212 2.419236 3.718853 2.487825 4.058184 5.536651 1.523441 0.000000 1.358087 3.418995 1.224765 2.360528 5.201448 2.523392 1.516115 3.893770 5.048966 4.437052 3.184093 0.000000 6.970525 6.887359 7.042801 5.359412 8.277791 3.879643 5.067643 2.520639 1.520454 6.866149 6.290571 6.370735 0.000000 6.529657 3.238504 5.696439 3.215297 2.448572 5.222014 4.514460 4.901602 6.140398 1.523542 2.500259 5.500678 6.377667 0.000000 3.711515 4.846849 3.072570 2.698292 6.193732 1.098184 2.164950 2.160207 2.751234 4.919525 4.083290 2.764045 4.156035 5.429656 0.000000 3.031661 4.940869 3.572906 3.381904 6.942230 1.097512 2.152904 2.159350 2.740272 5.775184 4.579188 2.737437 4.164687 6.248978 1.756266 0.000000 2.462769 2.552739 3.245223 2.071345 4.986047 2.175939 1.096414 2.790071 4.204572 4.072222 2.608897 2.137020 5.209913 4.647018 3.081090 2.528575 0.000000 4.608125 4.445338 5.115653 3.357026 6.414640 2.161574 2.771415 1.096777 2.159854 5.161173 4.143757 4.176254 2.763838 5.034420 3.066431 2.513783 2.563676 0.000000 5.097760 4.367812 4.792933 2.688594 5.618209 2.167649 2.799833 1.096468 2.154004 4.202599 3.613290 4.209768 2.729730 3.990468 2.511694 3.069605 3.132673 1.764671 0.000000 5.912261 6.570708 5.588099 4.555125 7.828556 2.748000 4.185082 2.163070 1.096158 6.398055 5.793093 5.164976 2.145114 6.332801 2.516515 3.050071 4.732876 3.067541 2.513903 0.000000 5.530344 6.628853 5.901820 4.991744 8.421857 2.770889 4.187720 2.162921 1.096184 7.066927 6.144735 5.170027 2.147331 7.028691 3.102940 2.530132 4.392154 2.499160 3.063072 1.765021 0.000000 4.167866 3.204465 2.930111 1.016226 3.818344 2.597546 2.119287 3.077540 4.273543 2.511724 2.081536 2.885173 5.213012 3.215644 2.455040 3.634024 2.952448 3.704831 2.572900 4.194797 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5.084784 4.767525 3.618189 0.000000 6.792269 5.329074 7.304374 5.501658 6.767259 3.942076 5.158003 2.569344 1.543905 6.607550 5.605931 6.437007 0.000000 6.509620 3.681389 4.992814 2.944211 2.484551 4.991238 4.380132 4.964592 6.102946 1.551281 2.591550 5.170374 6.604078 0.000000 3.436677 4.420234 3.318093 2.799085 6.054079 1.109233 2.192265 2.185691 2.807689 5.013763 3.916357 2.755899 4.243119 4.867504 0.000000 2.659926 4.443229 3.753915 3.455269 6.685483 1.107073 2.174584 2.183635 2.797128 5.797671 4.388898 2.702835 4.237700 6.071087 1.784877 0.000000 2.600866 2.410826 3.243541 2.086192 4.880479 2.180641 1.105817 2.798627 4.229154 4.073464 2.560539 2.166100 5.254795 4.903132 3.093119 2.508380 0.000000 4.514972 3.022514 5.234891 3.405737 5.248080 2.179653 2.803166 1.107663 2.186398 4.886304 3.503465 4.194622 2.805279 5.403045 3.098968 2.541489 2.557464 0.000000 5.014752 3.014907 4.944957 2.764778 4.447871 2.181363 2.830546 1.107236 2.180555 3.958079 2.921615 4.238854 2.796036 4.036544 2.534704 3.097956 3.144532 1.769774 0.000000 5.640950 5.460021 5.884526 4.690499 6.911915 2.787129 4.255978 2.181745 1.109577 6.302739 5.300849 5.206510 2.181701 6.019146 2.574077 3.116428 4.767724 3.099687 2.537702 0.000000 5.207399 5.467521 6.138229 5.101065 7.456372 2.790084 4.243543 2.181643 1.109400 6.929188 5.647618 5.177511 2.181806 7.015502 3.136894 2.566665 4.406886 2.542388 3.095294 1.775744 0.000000 3.930056 3.233864 2.415905 1.022872 4.020675 3.046930 2.135095 3.777128 5.067146 2.631877 2.093377 2.556153 6.106249 2.648974 2.944746 3.964989 2.963534 4.276752 3.378743 5.017802 5.668948 0.000000 5.959196 3.035091 4.598188 2.825976 2.162038 5.334315 4.158480 5.539065 6.968187 1.120358 2.136069 4.742417 7.580568 2.170171 5.533178 6.252260 4.336894 5.638540 4.860590 7.138073 7.695519 2.792058 0.000000 6.896146 5.139988 7.628891 5.727030 6.756937 4.266804 5.310579 2.833055 2.197192 6.745125 5.662109 6.651339 1.106032 6.978226 4.808601 4.462698 5.173444 2.616579 3.154525 3.107520 2.547353 6.469041 7.697997 0.000000 7.558732 6.432790 8.130465 6.498785 7.812213 4.759672 6.097172 3.534273 2.203505 7.648009 6.677740 7.282310 1.105502 7.538330 4.932175 4.923815 6.240578 3.822644 3.813607 2.528936 2.529015 7.040496 8.627971 1.787932 0.000000 7.230975 5.132351 7.425635 5.363173 6.148181 4.265197 5.320926 2.833522 2.197566 6.096918 5.314963 6.674376 1.106091 5.970801 4.460470 4.801845 5.485873 3.163567 2.607182 2.547445 3.107812 5.904308 7.138337 1.784236 1.787797 0.000000 7.534914 4.528467 5.900818 4.005018 2.688795 6.093718 5.457800 6.015968 7.104081 2.178070 3.529443 6.182331 7.494429 1.104334 5.938968 7.175062 5.941785 6.428154 5.043205 6.989971 8.052854 3.654822 2.548046 7.866369 8.402179 6.768962 0.000000 6.706628 3.743180 5.405746 3.148030 2.773381 4.709729 4.435521 4.422222 5.384118 2.190470 2.823765 5.422891 5.742530 1.102987 4.550564 5.815964 4.975523 4.940643 3.393109 5.261648 6.375635 3.010147 3.090843 6.185363 6.628880 5.023576 1.783675 0.000000 6.042916 4.173806 4.266083 2.780189 3.460561 4.781701 4.150851 5.066864 6.176440 2.231658 2.937456 4.657298 6.897788 1.107706 4.481326 5.822691 4.862461 5.637809 4.268682 5.962861 7.015754 2.122856 2.485864 7.366114 7.788468 6.366591 1.780141 1.805127 0.000000 7.920174 3.615576 6.854522 4.533463 1.020734 6.688020 5.813830 6.329182 7.604525 2.116662 3.328790 6.782109 7.736496 2.934418 6.986238 7.660493 5.779922 6.263258 5.449363 7.885980 8.473468 4.747321 2.429332 7.722302 8.766507 7.069770 2.754485 3.379770 3.894435 0.000000 6.941498 2.164708 6.346574 3.788139 1.026022 5.584252 4.792233 5.067515 6.377048 2.089983 2.414547 5.971255 6.469342 3.320256 6.098839 6.464734 4.539512 4.796915 4.320610 6.847441 7.160816 4.353459 2.729713 6.300189 7.540399 5.940174 3.678903 3.469578 4.230572 1.725599 0.000000 0.995723 5.797701 2.409202 4.373943 7.848107 3.885555 3.284600 5.334707 6.253530 6.656443 5.484514 1.967291 7.687734 7.108158 4.110282 3.488523 3.545990 5.496069 5.912932 6.393603 6.016401 4.477543 6.505369 7.836630 8.409361 8.131481 8.091180 7.383469 6.528066 8.608975 7.744130 0.000000 0.5598490 0.4755927 0.2984381 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6660 LenP2D= 21807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.622948365021 -687.532394053717 0.090554311304 -687.905918810616 -0.373524756899 -687.913218374330 -0.007299563714 -688.060233052557 -0.147014678227 -688.066016168266 -0.005783115710 -688.066359719718 -0.000343551452 -688.066393441356 -0.000033721638 -688.066396186053 -0.000002744696 -688.066484939353 -0.000088753301 -688.066483955948 0.000000983405 -688.066485195557 -0.000001239609 -688.066485193948 0.000000001609 -688.066485200785 -0.000000006837 -688.066485201135 -0.000000000350 -688.066485201197 -0.000000000062 -688.066485201194 0.000000000003 -688.066485201 17 6.856722962842e+02 -3.500089530494e+03 1.180328630730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17463125e+00 -3.09828694e-01 1.30337806e+00 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 8 8 8 7 7 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 1 -0.010695120 0.007632331 -0.025779608 0.006123223 0.019378916 -0.040941245 0.017471154 0.008657584 0.036622008 0.003311475 -0.015815690 -0.004188005 0.011175864 -0.001521327 0.002742600 -0.004118325 0.001431297 -0.001742574 0.006444363 0.001062239 -0.001937672 -0.001619148 0.005763914 0.002828663 0.002370243 -0.001820338 -0.002202416 0.008414215 -0.002231024 -0.003153291 -0.014183636 -0.011616719 0.038210050 -0.014009938 -0.007479786 -0.013162727 -0.005204307 -0.002527880 0.000513394 -0.005559285 -0.005767460 -0.002015311 0.000876780 0.001206967 0.007602334 -0.003184263 0.004526943 -0.002692990 -0.000196839 0.000439737 -0.005008464 0.000906324 -0.001225306 -0.007270608 0.004700001 -0.005401785 0.001328017 -0.000240382 0.002548525 0.007931129 -0.004071170 0.006608177 -0.001780491 0.001161305 -0.000150818 0.004551859 -0.012772878 0.000911261 0.012936594 0.000033337 -0.001921190 -0.006908291 -0.006961197 -0.003425750 0.001202831 0.003612355 -0.006029496 0.002095210 0.003859682 -0.004585786 0.003702366 0.003287450 0.001803459 -0.004457922 -0.006454305 -0.001779526 0.002242302 0.006732343 -0.011404249 -0.000087365 0.004566984 0.012414318 -0.005499424 0.004223697 0.010318459 0.004319046 0.040941245 0.009756490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.088093256879 -688.088167212595 -0.000073955717 -688.088166451871 0.000000760724 -688.088270055864 -0.000103603992 -688.088269365411 0.000000690453 -688.088270291697 -0.000000926286 -688.088270291651 0.000000000046 -688.088270300549 -0.000000008898 -688.088270301143 -0.000000000594 -688.088270301227 -0.000000000085 -688.088270301271 -0.000000000044 -688.088270301 11 6.847714614815e+02 -3.489162399857e+03 1.175455879034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13237 0.85936 0.95531 0.88661 1.22823 1.00495 1.21310 0.46806 0.21490 0.44077 1.13251 0.85920 0.96921 0.87046 1.18307 1.16289 1.03493 0.41687 0.43070 0.23235 1.13254 0.85916 0.97719 0.85174 1.04534 1.28904 1.04028 0.33440 0.44981 0.25768 1.15913 0.83113 0.82048 0.72884 1.05679 1.06339 1.00016 0.28412 0.29104 0.15400 1.15924 0.83128 0.82379 0.77689 1.04195 1.08975 0.96556 0.30048 0.40408 0.23460 1.17433 0.81417 0.72694 0.63266 0.83567 0.89985 0.91421 0.07463 0.13172 0.17292 1.17430 0.81407 0.73163 0.60237 0.85184 0.80958 0.95509 0.02552 0.01397 0.16394 1.17429 0.81424 0.72484 0.61762 0.87966 0.87264 0.90835 0.06199 0.10214 0.16748 1.17431 0.81427 0.72323 0.61559 0.86807 0.87932 0.90252 0.11681 0.09940 0.16943 1.17436 0.81414 0.72877 0.58400 0.89069 0.84688 0.85174 0.16310 0.08425 0.03081 1.17458 0.81410 0.79290 0.25468 0.81892 0.80450 0.84599 0.10767 0.13030 0.04026 1.17469 0.81382 0.80897 0.25646 0.73900 0.86538 0.81489 0.15138 0.12355 0.11692 1.17426 0.81436 0.72493 0.68618 0.91601 0.87869 0.90570 0.22286 0.16213 0.21046 1.17429 0.81430 0.72966 0.66984 0.92773 0.90561 0.86427 0.24907 0.19354 0.13288 0.51220 0.28766 0.51104 0.26523 0.50201 0.20600 0.51187 0.27824 0.51332 0.27933 0.51433 0.29105 0.51412 0.29086 0.48763 0.18863 0.51114 0.26765 0.51065 0.27422 0.51136 0.27434 0.51060 0.27553 0.50972 0.26637 0.50801 0.25216 0.51298 0.30447 0.50361 0.23096 0.48678 0.19259 0.47136 0.14216 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 O O O N N 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 H -0.403656 -0.292194 -0.237190 -0.389087 -0.627613 -0.377100 -0.142301 -0.323251 -0.362942 -0.168762 0.216103 0.134942 -0.695573 -0.661187 0.200145 0.223726 0.291989 0.209887 0.207349 0.194622 0.195014 0.323740 0.221208 0.215127 0.214303 0.213869 0.223906 0.239829 0.182551 0.265428 0.320631 0.386488 0.00000 -1.69218350e-01 6.26785527e-01 7.29055743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4301 1.5931 1.8531 2.4813 -77.0367 -81.8192 -91.6188 -5.0558 -0.1363 -2.7351 6.4549 1.6724 -8.1273 -5.0558 -0.1363 -2.7351 83.5038 120.2724 -27.0859 6.4973 -6.7697 -9.3985 11.6734 2.3171 -1.9002 -8.1347 -2373.9241 -1683.4575 -604.4851 -20.3386 -156.7068 26.4473 -122.0951 -149.3732 -192.9078 -712.2249 -511.7633 -446.7946 -47.9826 -92.7469 -0.6737 0 -688.0882703 7.463E-9 1.78E-5 4.7990423,1.2433707,-6.0424129,-3.7588851,-0.1013397,-2.0334746 C01 [X(C9H18N2O3)] -0.1692184 0.6267855 0.7290557 @ -0.000012279 -0.000030089 0.000037059 -0.000024412 0.000032784 -0.000022152 -0.000016376 -0.000000632 0.000015378 -0.000003238 -0.000018672 0.000017099 -0.000011646 -0.000031616 0.000001972 0.000040359 0.000003261 -0.000010272 -0.000064366 -0.000002015 0.000026083 -0.000008533 -0.000005941 -0.000008646 0.000007107 -0.000006146 -0.000007679 0.000041304 -0.000005264 0.000018978 -0.000003812 -0.000010897 -0.000000342 0.000018941 0.000043932 -0.000015706 0.000006057 -0.000007391 -0.000009901 -0.000006874 -0.000001663 -0.000062889 -0.000010843 -0.000009967 0.000000043 -0.000009989 -0.000003391 0.000003733 0.000006824 0.000006925 -0.000002953 0.000006889 0.000001205 -0.000002985 0.000011539 -0.000006991 -0.000000217 0.000000526 -0.000011633 -0.000005937 -0.000000752 -0.000007034 -0.000005030 -0.000003125 -0.000002649 -0.000000849 -0.000006954 0.000035961 -0.000001200 0.000010443 -0.000002144 -0.000012401 0.000005487 -0.000010327 -0.000013971 0.000008394 -0.000008049 -0.000012540 0.000010157 0.000008957 0.000002004 -0.000003299 0.000014919 0.000016260 0.000019304 -0.000002840 0.000041525 0.000004579 0.000003491 0.000013364 0.000002717 0.000033264 -0.000007805 -0.000014127 0.000000654 0.000009976 184.10789999999997 AuxInfo=1/0/N:13,14,9,8,6,10,7,11,12,5,4,2,1,3/CRV:8.3,9.3,12.1,14.1/rA:32OO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5;s2s4s10;s1s3s7;s9;s10;s6;s6;s7;s8;s8;s9;s9;s4;s10;s13;s13;s13;s14;s14;s14;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000140473 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,14,9,8,6,10,7,11,12,5,4,2,1,3/CRV:8.3,9.3,12.1,14.1/rA:32OO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5;s2s4s10;s1s3s7;s9;s10;s6;s6;s7;s8;s8;s9;s9;s4;s10;s13;s13;s13;s14;s14;s14;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12861.inp" -scrdir="/scratch/" chk=000140473-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 000140473 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 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 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 (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| 0.000329 0.000070 0.094910 0.030548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.478914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.8467714620 176 408 176 55 55 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 32 32 32 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 0 184.10789999999997 AuxInfo=1/0/N:13,14,9,8,6,10,7,11,12,5,4,2,1,3/CRV:8.3,9.3,12.1,14.1/rA:32OO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5;s2s4s10;s1s3s7;s9;s10;s6;s6;s7;s8;s8;s9;s9;s4;s10;s13;s13;s13;s14;s14;s14;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.924229 0.000000 2.323158 4.785663 0.000000 3.649867 2.321055 2.760903 0.000000 7.106510 2.694948 6.178375 3.684513 0.000000 3.028312 3.696249 3.434914 2.535577 5.714906 0.000000 2.414039 2.840592 2.474677 1.466991 4.914390 1.564244 0.000000 4.412497 3.401932 4.813527 3.092460 5.312691 1.542997 2.588769 0.000000 5.403900 4.880268 5.945900 4.527437 6.599322 2.562106 3.964904 1.546051 0.000000 5.990628 2.468995 4.806036 2.488813 1.466036 4.803831 3.873351 4.755365 6.120286 0.000000 4.706177 1.271804 4.002160 1.380556 2.428185 3.472945 2.491761 3.484892 4.968467 1.549976 0.000000 1.393632 4.123095 1.252449 2.421721 5.991640 2.524031 1.524882 3.914069 5.084784 4.767524 3.618188 0.000000 6.792268 5.329073 7.304373 5.501658 6.767259 3.942076 5.158003 2.569344 1.543905 6.607550 5.605931 6.437007 0.000000 6.509620 3.681389 4.992814 2.944211 2.484551 4.991237 4.380132 4.964593 6.102946 1.551281 2.591550 5.170374 6.604078 0.000000 3.436676 4.420234 3.318092 2.799085 6.054079 1.109232 2.192265 2.185691 2.807689 5.013763 3.916357 2.755898 4.243118 4.867504 0.000000 2.659926 4.443229 3.753915 3.455269 6.685483 1.107073 2.174584 2.183634 2.797128 5.797671 4.388897 2.702835 4.237699 6.071087 1.784877 0.000000 2.600866 2.410826 3.243540 2.086193 4.880479 2.180640 1.105817 2.798627 4.229154 4.073464 2.560539 2.166099 5.254795 4.903132 3.093119 2.508380 0.000000 4.514972 3.022515 5.234891 3.405737 5.248081 2.179654 2.803166 1.107663 2.186398 4.886304 3.503465 4.194621 2.805279 5.403046 3.098968 2.541488 2.557464 0.000000 5.014751 3.014906 4.944956 2.764778 4.447871 2.181363 2.830545 1.107236 2.180555 3.958078 2.921614 4.238853 2.796037 4.036544 2.534704 3.097956 3.144532 1.769774 0.000000 5.640950 5.460021 5.884525 4.690499 6.911915 2.787129 4.255977 2.181745 1.109576 6.302738 5.300848 5.206510 2.181700 6.019147 2.574077 3.116427 4.767723 3.099687 2.537702 0.000000 5.207399 5.467522 6.138229 5.101066 7.456372 2.790085 4.243543 2.181643 1.109400 6.929188 5.647618 5.177511 2.181806 7.015503 3.136894 2.566665 4.406887 2.542389 3.095294 1.775743 0.000000 3.930056 3.233865 2.415905 1.022872 4.020676 3.046929 2.135094 3.777128 5.067146 2.631877 2.093378 2.556153 6.106248 2.648974 2.944746 3.964989 2.963534 4.276752 3.378743 5.017802 5.668948 0.000000 5.959197 3.035091 4.598188 2.825976 2.162038 5.334315 4.158480 5.539065 6.968187 1.120358 2.136070 4.742417 7.580568 2.170171 5.533178 6.252260 4.336894 5.638541 4.860590 7.138073 7.695520 2.792059 0.000000 6.896145 5.139988 7.628891 5.727031 6.756937 4.266804 5.310578 2.833055 2.197192 6.745125 5.662109 6.651338 1.106033 6.978226 4.808601 4.462697 5.173444 2.616579 3.154525 3.107519 2.547353 6.469041 7.697998 0.000000 7.558732 6.432790 8.130465 6.498785 7.812213 4.759673 6.097171 3.534273 2.203505 7.648009 6.677740 7.282309 1.105502 7.538330 4.932176 4.923815 6.240578 3.822645 3.813607 2.528937 2.529016 7.040496 8.627971 1.787932 0.000000 7.230975 5.132351 7.425635 5.363173 6.148181 4.265197 5.320926 2.833523 2.197566 6.096918 5.314963 6.674375 1.106091 5.970801 4.460470 4.801845 5.485873 3.163568 2.607182 2.547445 3.107812 5.904308 7.138337 1.784236 1.787797 0.000000 7.534915 4.528468 5.900818 4.005018 2.688795 6.093718 5.457800 6.015969 7.104082 2.178070 3.529444 6.182331 7.494430 1.104334 5.938968 7.175062 5.941785 6.428155 5.043205 6.989971 8.052854 3.654823 2.548046 7.866369 8.402180 6.768963 0.000000 6.706628 3.743180 5.405746 3.148029 2.773381 4.709728 4.435521 4.422222 5.384118 2.190469 2.823764 5.422890 5.742529 1.102987 4.550564 5.815964 4.975522 4.940643 3.393109 5.261648 6.375635 3.010146 3.090842 6.185363 6.628880 5.023576 1.783676 0.000000 6.042916 4.173806 4.266083 2.780188 3.460561 4.781700 4.150851 5.066865 6.176441 2.231657 2.937455 4.657298 6.897788 1.107706 4.481326 5.822691 4.862460 5.637809 4.268681 5.962861 7.015755 2.122856 2.485863 7.366114 7.788468 6.366591 1.780141 1.805127 0.000000 7.920174 3.615576 6.854522 4.533463 1.020734 6.688019 5.813830 6.329183 7.604525 2.116663 3.328790 6.782109 7.736496 2.934418 6.986238 7.660493 5.779923 6.263259 5.449363 7.885980 8.473468 4.747322 2.429332 7.722303 8.766507 7.069771 2.754485 3.379770 3.894435 0.000000 6.941498 2.164708 6.346574 3.788140 1.026022 5.584251 4.792233 5.067516 6.377048 2.089984 2.414547 5.971254 6.469342 3.320256 6.098839 6.464734 4.539512 4.796915 4.320610 6.847441 7.160816 4.353460 2.729714 6.300189 7.540399 5.940174 3.678904 3.469578 4.230571 1.725599 0.000000 0.995723 5.797701 2.409201 4.373944 7.848107 3.885555 3.284600 5.334707 6.253530 6.656443 5.484514 1.967292 7.687734 7.108158 4.110282 3.488524 3.545990 5.496069 5.912931 6.393602 6.016401 4.477543 6.505370 7.836630 8.409361 8.131481 8.091180 7.383469 6.528066 8.608975 7.744130 0.000000 C9H18N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,14,9,8,6,10,7,11,12,5,4,2,1,3/CRV:8.3,9.3,12.1,14.1/rA:32OO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5;s2s4s10;s1s3s7;s9;s10;s6;s6;s7;s8;s8;s9;s9;s4;s10;s13;s13;s13;s14;s14;s14;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5598490 0.4755927 0.2984381 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= 7260 NPrTT= 36394 LenC2= 6660 LenP2D= 21807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.658875165768 -687.788506293789 -0.129631128020 -687.890761529590 -0.102255235802 -687.115323599470 0.775437930120 -688.023161385809 -0.907837786340 -688.074799818476 -0.051638432667 -688.087803369835 -0.013003551359 -688.088263906177 -0.000460536342 -688.088286776481 -0.000022870304 -688.088309535930 -0.000022759448 -688.088253654357 0.000055881573 -688.088253675229 -0.000000020872 -688.088253786062 -0.000000110833 -688.088253809625 -0.000000023563 -688.088253829576 -0.000000019950 -688.088253830270 -0.000000000694 -688.088253830276 -0.000000000006 -688.088253830282 -0.000000000006 -688.088253830 18 6.847716142061e+02 -3.489162667894e+03 1.175456028396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095562. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.21D+02 4.47D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 4.14D+01 2.54D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 5.10D-02 3.90D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 1.94D-05 5.01D-04. 50 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 1.41D-09 3.37D-06. 4 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 6.08D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.604 -6.061 128.594 5.459 7.728 104.400 194.058 -8.737 189.725 21.309 32.009 202.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.600S 2017-07-13T15:25:56.000+02:00 -18.82915 -18.78610 -18.73794 -14.03265 -13.96064 -10.05465 -10.00291 -9.96611 -9.94269 -9.90895 -9.89056 -9.88991 -9.88870 -9.87811 -1.03629 -0.95722 -0.95107 -0.85556 -0.79721 -0.73637 -0.70161 -0.66595 -0.64134 -0.59548 -0.57216 -0.54751 -0.53978 -0.51625 -0.47326 -0.45546 -0.44929 -0.42794 -0.42076 -0.41960 -0.40682 -0.38792 -0.37846 -0.37288 -0.36675 -0.35878 -0.34772 -0.34406 -0.33621 -0.32776 -0.31718 -0.31206 -0.30351 -0.29367 -0.29207 -0.28609 -0.27712 -0.25231 -0.22496 -0.21057 -0.16747 -0.06861 -0.02684 0.02178 0.05523 0.08233 0.08436 0.09608 0.10296 0.11064 0.11352 0.12724 0.12971 0.13492 0.14078 0.14819 0.15564 0.16345 0.17251 0.17779 0.17977 0.18339 0.18641 0.19402 0.19925 0.20603 0.20919 0.21902 0.22338 0.22788 0.24352 0.24468 0.26675 0.26939 0.27749 0.28554 0.28792 0.30205 0.31592 0.32106 0.33034 0.33091 0.34896 0.35491 0.36751 0.37593 0.38620 0.39806 0.40812 0.42089 0.42765 0.43558 0.45513 0.46798 0.48006 0.48337 0.50140 0.52201 0.52350 0.54292 0.56689 0.57900 0.61440 0.62148 0.63380 0.65318 0.67524 0.68775 0.70143 0.72807 0.74952 0.78593 0.80919 0.82537 0.83423 0.85180 0.87262 0.88038 0.89403 0.92298 0.93873 0.95994 0.97349 0.99722 1.01716 1.02225 1.03541 1.04379 1.05625 1.07100 1.08257 1.08900 1.09869 1.13461 1.14463 1.17125 1.18389 1.20067 1.22863 1.25337 1.26246 1.31732 1.42919 1.46361 1.49988 1.59083 1.67953 1.72358 22.38667 22.42327 22.53031 22.57881 22.59199 22.62420 22.63689 22.65864 22.67878 31.48388 31.50897 41.44423 41.50884 41.56903 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 O O O N N 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 H -0.403668 -0.292232 -0.237201 -0.389162 -0.627642 -0.377076 -0.142150 -0.323310 -0.362865 -0.168718 0.216211 0.134952 -0.695669 -0.661157 0.200142 0.223708 0.291904 0.209913 0.207353 0.194622 0.195008 0.323716 0.221191 0.215144 0.214310 0.213892 0.223897 0.239826 0.182536 0.265424 0.320629 0.386472 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 O O O N N C C C C C C C C C -0.017196 -0.292232 -0.237201 -0.065446 -0.041590 0.046774 0.149754 0.093956 0.026765 0.052473 0.216211 0.134952 -0.052322 -0.014897 0.00000 -3.02733683e-01 7.33338219e-01 5.68968786e-01 1.30603664e+02 -6.06106647e+00 1.28594080e+02 5.45927426e+00 7.72772114e+00 1.04399858e+02 -10.8894 -8.4449 -5.7432 0.0005 0.0009 0.0011 19.6983 36.7968 45.5656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4908 36.7750 45.5403 50.8489 62.8480 74.3308 90.8599 119.3005 139.4827 181.5100 221.3786 226.6240 248.8285 259.2669 270.8959 289.5355 354.0303 377.7334 399.1640 410.8144 454.7967 527.1679 555.9222 578.8912 597.5900 605.0846 628.1829 701.5076 719.3694 725.6422 788.1664 823.0358 881.6141 898.7537 915.2312 953.6365 968.6669 1002.0779 1029.7348 1051.3294 1073.7370 1085.3127 1092.3239 1108.1972 1140.7916 1157.7349 1190.1282 1208.4831 1219.1266 1235.2236 1265.0270 1277.9445 1291.9440 1311.4089 1317.0008 1329.5136 1329.9788 1353.6481 1356.8464 1388.6119 1390.5438 1455.1273 1460.1281 1465.6961 1475.0355 1475.4448 1477.2675 1487.0957 1499.3631 1573.6846 1633.8680 1651.6848 2847.2633 2961.6159 2973.6552 2975.0957 2975.6954 2987.5074 3005.2134 3026.9723 3036.7725 3059.1604 3069.0971 3073.2316 3073.3176 3102.4639 3461.1347 3512.6582 3535.9427 3613.2791 3.0162 3.5583 4.4620 1.9835 6.7846 3.8788 4.5799 3.4675 2.1154 3.6238 1.1776 1.2896 3.0457 1.1345 4.5677 2.5032 5.0776 4.0573 3.0426 2.9759 2.6726 3.0840 3.1555 1.4333 1.3165 1.7879 2.1408 3.6021 3.5225 1.1122 1.2522 4.6298 2.0060 1.6555 2.0816 2.8405 1.8851 1.4706 3.0665 2.5572 2.3870 2.1075 2.8709 2.1117 1.7538 1.5782 2.1727 1.5250 1.3284 1.7369 1.3749 1.1963 1.0862 1.4249 1.3152 1.6741 1.3974 1.8623 1.5788 1.2130 1.2141 1.1065 1.0798 1.0796 1.1028 1.0473 1.1073 1.0823 1.6996 2.3409 1.6612 7.8077 1.0802 1.0590 1.0559 1.0410 1.0385 1.0597 1.0997 1.0897 1.0941 1.1031 1.0957 1.0997 1.1007 1.1009 1.0471 1.0641 1.0769 1.0968 0.0007 0.0028 0.0055 0.0030 0.0158 0.0126 0.0223 0.0291 0.0242 0.0703 0.0340 0.0390 0.1111 0.0449 0.1975 0.1236 0.3750 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