Gaussian 09 GINC-KIMIK2027 CBGUSER 000092606 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7623.inp" -scrdir="/scratch/" chk=000092606.chk nprocshared=4 mem=7GB #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 000092606 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 10 3 4 7 8 5 15 16 6 17 18 9 19 20 9 10 21 22 23 24 25 26 27 11 12 28 29 13 30 31 14 32 33 34 1.2332 1.5458 1.5509 1.5425 1.5391 1.5334 1.0973 1.099 1.5011 1.0981 1.0972 1.5006 1.0964 1.0963 1.3404 1.4652 1.0959 1.0962 1.0944 1.0958 1.0957 1.0958 1.0867 1.5214 1.5282 1.0954 1.0968 1.4997 1.0971 1.097 1.3377 1.087 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 9 9 19 4 4 9 2 2 2 21 21 22 2 2 2 24 24 25 5 5 6 1 1 6 10 10 10 12 12 28 11 11 11 13 13 30 12 12 14 13 13 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 7 8 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 6 11 11 12 28 29 28 29 29 13 30 31 30 31 31 14 32 32 33 34 34 109.1633 110.621 109.3161 110.4447 109.2164 108.0515 113.1856 110.6833 109.0406 109.1698 108.3423 106.1515 113.5548 109.497 108.3994 107.9386 110.2294 107.0221 113.6032 109.8505 108.8078 108.4695 109.2147 106.6636 123.9152 118.4497 117.6317 110.9053 110.9302 112.4746 107.5443 107.5834 107.1772 111.1396 111.2799 111.1409 107.611 107.8311 107.6655 122.618 116.0098 121.3722 120.2735 122.9826 116.7438 112.5918 108.977 108.1428 108.5677 109.7099 108.785 111.3215 109.7594 109.7066 110.8583 108.5567 106.5098 123.9958 117.4243 118.5711 120.4252 121.5686 118.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 4 4 10 10 4 4 9 9 1 1 1 6 6 6 10 10 10 28 28 28 29 29 29 11 11 30 30 31 31 12 12 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 19 20 9 19 20 9 19 20 9 10 9 10 9 10 6 27 6 27 6 27 5 27 5 27 1 11 1 11 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 14 32 14 32 33 34 33 34 -56.4993 -179.4235 64.1629 65.2281 -57.6961 -174.1097 -175.9082 61.1676 -55.246 43.6715 -77.0444 166.5288 -78.1625 161.1216 44.6948 163.1422 42.4262 -74.0006 57.0872 176.5311 -63.4422 178.0571 -62.499 57.5277 -62.5403 56.9036 176.9303 -61.196 58.719 178.7038 179.4279 -60.6571 59.3276 59.2515 179.1665 -60.8487 40.4059 -81.2834 162.292 164.1641 42.4749 -73.9498 -80.6516 157.6591 41.2345 -16.6078 162.7009 104.9817 -75.7096 -138.4524 40.8563 -11.1251 168.8338 111.33 -68.7111 -132.7849 47.174 -0.7988 179.2445 179.8873 -0.0694 -149.2132 30.6478 30.1392 -149.9998 -1.695 118.8223 -123.0771 178.4481 -61.0346 57.066 -179.6654 -56.5489 60.1569 59.5824 -177.3011 -60.5953 -59.18 63.9365 -179.3577 122.4523 -58.6496 -0.0331 178.8649 -116.6932 62.2048 179.4562 -0.5856 0.57 -179.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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= 7750 NPrTT= 38580 LenC2= 7112 LenP2D= 23612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.11D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00251 0.00299 0.00366 0.00520 0.00547 0.00669 0.00761 0.01237 0.01377 0.01657 0.01712 0.02908 0.02916 0.02931 0.03243 0.03570 0.04146 0.04183 0.04215 0.04518 0.04762 0.04853 0.05127 0.05341 0.05388 0.05419 0.05452 0.05511 0.05522 0.05720 0.06861 0.08084 0.08276 0.09262 0.09395 0.09525 0.09619 0.09929 0.11915 0.12810 0.13010 0.13432 0.14913 0.15901 0.15948 0.15996 0.16000 0.16000 0.16001 0.16013 0.16040 0.16059 0.16507 0.19315 0.21869 0.21981 0.22019 0.23088 0.24933 0.25611 0.26877 0.27174 0.27931 0.28389 0.28789 0.29168 0.29639 0.30504 0.31325 0.31788 0.32531 0.33781 0.33823 0.33900 0.33963 0.34007 0.34023 0.34036 0.34084 0.34092 0.34121 0.34141 0.34152 0.34163 0.34213 0.34243 0.34857 0.35146 0.35232 0.35466 0.35520 0.38672 0.54217 0.58241 0.84763 RFO step: Lambda=-6.28616852D-08. 1 2 0.00125399 0.00000080 0.00000043 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.39821 2.94076 2.94674 2.93405 2.92595 2.92126 2.09314 2.09535 2.88306 2.10024 2.09416 2.84902 2.10099 2.09549 2.58654 2.84696 2.09107 2.09100 2.08753 2.09078 2.09151 2.09168 2.07723 2.89947 2.92049 2.10126 2.09436 2.85913 2.08853 2.09360 2.56469 2.08434 2.07114 2.07375 1.89570 1.92981 1.90964 1.91855 1.90537 1.90458 1.96487 1.91459 1.89364 1.91960 1.90273 1.86553 1.98669 1.90173 1.89479 1.90599 1.92484 1.84428 1.96528 1.92938 1.92639 1.89624 1.91005 1.83151 2.12388 2.10130 2.05787 1.93241 1.92847 1.95460 1.88077 1.88674 1.87828 1.93616 1.94071 1.93897 1.88246 1.88041 1.88264 2.16474 2.06837 2.05005 2.12459 2.09968 2.05890 1.97638 1.88383 1.91279 1.92097 1.92904 1.83499 1.95509 1.91280 1.88616 1.92851 1.92785 1.85003 2.19006 2.02036 2.07275 2.12492 2.11982 2.03844 -1.03756 3.10199 1.06988 1.06900 -1.07463 -3.10674 -3.11598 1.02357 -1.00853 0.79778 -1.33396 2.94869 -1.31573 2.83572 0.83518 2.87888 0.74714 -1.25340 0.95952 3.04186 -1.14763 3.05242 -1.14843 0.94526 -1.14171 0.94063 3.03432 -1.12606 0.96887 3.06592 3.08469 -1.10356 0.99349 0.98750 3.08244 -1.10370 0.74968 -1.37487 2.88988 2.89051 0.76596 -1.25247 -1.35254 2.80609 0.78766 -0.30743 2.85280 1.82195 -1.30100 -2.44188 0.71835 -0.22371 2.92558 1.91953 -1.21436 -2.37307 0.77623 0.00219 3.13616 3.12559 -0.02363 3.10890 -0.03847 -0.01475 3.12107 -0.13137 1.99968 -2.29402 3.01591 -1.13623 0.85326 3.01530 -1.12086 0.88766 0.90512 3.05214 -1.22252 -1.11415 1.03288 3.04140 2.12668 -1.02112 -0.01143 3.12395 -2.05291 1.08248 3.13208 -0.00407 -0.00313 -3.13929 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00005 0.00005 -0.00004 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0.00036 0.00004 0.00015 0.00013 0.00009 0.00020 0.00017 0.00037 0.00046 0.00027 0.00036 0.00039 0.00048 0.00010 -0.00005 0.00000 -0.00014 0.00001 0.00002 0.00001 -0.00008 0.00000 -0.00007 -0.00005 0.00000 -0.00002 -0.00003 -0.00006 -0.00011 -0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 0.00000 -0.00019 -0.00012 -0.00009 0.00012 -0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00008 0.00003 -0.00013 0.00014 0.00002 0.00001 0.00008 0.00003 -0.00015 0.00007 0.00002 -0.00007 0.00004 -0.00017 0.00004 -0.00002 0.00012 -0.00001 0.00011 0.00020 -0.00008 0.00004 -0.00017 -0.00013 -0.00019 0.00028 -0.00009 -0.00005 -0.00004 0.00003 -0.00004 0.00002 0.00008 0.00005 -0.00007 0.00005 -0.00003 -0.00001 -0.00001 0.00012 0.00005 -0.00017 0.00001 -0.00014 0.00013 0.00002 0.00034 -0.00029 0.00010 -0.00002 -0.00016 0.00008 -0.00004 0.00006 0.00006 -0.00006 -0.00011 -0.00007 -0.00001 0.00008 0.00007 -0.00006 -0.00002 0.00016 -0.00001 0.00013 0.00030 0.00013 0.00028 0.00025 0.00008 0.00023 0.00041 0.00054 0.00063 0.00034 0.00046 0.00055 0.00023 0.00035 0.00044 0.00018 0.00008 0.00017 0.00020 0.00009 0.00019 0.00032 0.00021 0.00030 0.00005 0.00000 -0.00001 0.00021 0.00017 0.00015 0.00001 -0.00003 -0.00005 -0.00059 -0.00087 -0.00079 -0.00045 -0.00072 -0.00064 -0.00048 -0.00075 -0.00067 -0.00048 -0.00077 -0.00069 -0.00098 -0.00065 -0.00094 0.00060 0.00075 0.00096 0.00111 0.00075 0.00089 -0.00007 -0.00022 0.00021 0.00007 -0.00175 -0.00177 -0.00203 -0.00204 0.00051 0.00089 0.00073 0.00053 0.00091 0.00075 0.00053 0.00064 0.00052 0.00001 0.00012 0.00000 0.00015 0.00026 0.00014 0.00057 0.00059 0.00051 0.00054 0.00065 0.00068 0.00008 -0.00006 0.00006 -0.00008 2.39822 2.94078 2.94676 2.93396 2.92595 2.92119 2.09309 2.09535 2.88304 2.10021 2.09410 2.84892 2.10096 2.09552 2.58656 2.84692 2.09104 2.09098 2.08748 2.09075 2.09149 2.09163 2.07723 2.89928 2.92036 2.10116 2.09448 2.85909 2.08850 2.09359 2.56467 2.08429 2.07111 2.07372 1.89562 1.92984 1.90952 1.91870 1.90539 1.90459 1.96495 1.91462 1.89349 1.91967 1.90275 1.86546 1.98673 1.90156 1.89483 1.90598 1.92496 1.84426 1.96539 1.92959 1.92631 1.89628 1.90989 1.83138 2.12369 2.10157 2.05778 1.93236 1.92843 1.95462 1.88073 1.88676 1.87836 1.93622 1.94064 1.93903 1.88243 1.88040 1.88264 2.16486 2.06842 2.04988 2.12460 2.09954 2.05903 1.97640 1.88416 1.91250 1.92107 1.92902 1.83484 1.95517 1.91276 1.88622 1.92858 1.92779 1.84991 2.18999 2.02034 2.07283 2.12499 2.11976 2.03842 -1.03741 3.10197 1.07002 1.06931 -1.07450 -3.10646 -3.11573 1.02365 -1.00831 0.79819 -1.33342 2.94932 -1.31539 2.83618 0.83573 2.87910 0.74749 -1.25296 0.95971 3.04194 -1.14746 3.05261 -1.14834 0.94545 -1.14139 0.94084 3.03463 -1.12602 0.96888 3.06591 3.08490 -1.10339 0.99364 0.98751 3.08241 -1.10375 0.74909 -1.37574 2.88910 2.89006 0.76524 -1.25311 -1.35302 2.80534 0.78699 -0.30791 2.85203 1.82126 -1.30198 -2.44253 0.71741 -0.22311 2.92634 1.92049 -1.21325 -2.37232 0.77713 0.00212 3.13594 3.12581 -0.02356 3.10715 -0.04024 -0.01677 3.11903 -0.13086 2.00057 -2.29328 3.01644 -1.13532 0.85401 3.01583 -1.12022 0.88818 0.90513 3.05226 -1.22252 -1.11399 1.03314 3.04154 2.12725 -1.02053 -0.01092 3.12449 -2.05225 1.08316 3.13217 -0.00413 -0.00307 -3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.006115 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188065e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 10 3 4 7 8 5 15 16 6 17 18 9 19 20 9 10 21 22 23 24 25 26 27 11 12 28 29 13 30 31 14 32 33 34 1.2691 1.5562 1.5593 1.5526 1.5483 1.5459 1.1076 1.1088 1.5257 1.1114 1.1082 1.5076 1.1118 1.1089 1.3687 1.5065 1.1065 1.1065 1.1047 1.1064 1.1068 1.1069 1.0992 1.5343 1.5455 1.1119 1.1083 1.513 1.1052 1.1079 1.3572 1.103 1.096 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 9 9 19 4 4 9 2 2 2 21 21 22 2 2 2 24 24 25 5 5 6 1 1 6 10 10 10 12 12 28 11 11 11 13 13 30 12 12 14 13 13 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 7 8 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 6 27 27 6 11 11 12 28 29 28 29 29 13 30 31 30 31 31 14 32 32 33 34 34 108.6157 110.57 109.4146 109.9251 109.1696 109.1244 112.5785 109.6982 108.4974 109.9849 109.0185 106.8869 113.8291 108.9611 108.5637 109.2054 110.2849 105.6692 112.6022 110.5455 110.3739 108.6467 109.4379 104.9375 121.6893 120.3954 117.9071 110.7187 110.4931 111.9902 107.76 108.1024 107.6177 110.934 111.1944 111.0949 107.857 107.7398 107.8674 124.0302 118.509 117.4594 121.73 120.3027 117.9665 113.2383 107.9353 109.5951 110.0633 110.5256 105.1374 112.0183 109.5954 108.0693 110.4957 110.4576 105.9987 125.4811 115.758 118.7599 121.7487 121.4567 116.7939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 4 4 10 10 4 4 9 9 1 1 1 6 6 6 10 10 10 28 28 28 29 29 29 11 11 30 30 31 31 12 12 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 19 20 9 19 20 9 19 20 9 10 9 10 9 10 6 27 6 27 6 27 5 27 5 27 1 11 1 11 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 14 32 14 32 33 34 33 -59.448 177.7308 61.2998 61.2494 -61.5718 -178.0028 -178.5326 58.6462 -57.7848 45.7092 -76.4303 168.9474 -75.3857 162.4748 47.8525 164.9475 42.808 -71.8143 54.9766 174.2856 -65.7545 174.8907 -65.8002 54.1597 -65.415 53.8941 173.854 -64.5187 55.5122 175.6643 176.7399 -63.2292 56.9229 56.5796 176.6105 -63.2374 42.9535 -78.7742 165.5782 165.6138 43.8861 -71.7615 -77.495 160.7773 45.1297 -17.6145 163.4535 104.3902 -74.5419 -139.9097 41.1583 -12.8178 167.6237 109.9809 -69.5777 -135.9666 44.4749 0.1257 179.6885 179.0833 -1.3539 178.1268 -2.204 -0.8448 178.8244 -7.527 114.573 -131.4375 172.7989 -65.1011 48.8883 172.7638 -64.2207 50.8592 51.8594 174.8749 -70.0452 -63.836 59.1795 174.2593 121.8499 -58.5056 -0.6551 178.9894 -117.6229 62.0215 179.4552 -0.2332 -0.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793198 0.000000 5.085094 1.545801 0.000000 3.625243 1.550890 2.523626 0.000000 4.256180 2.570464 1.533403 2.986923 0.000000 2.342953 2.553257 2.860917 1.501071 2.493354 0.000000 5.043865 1.542513 2.539362 2.540838 3.101090 3.224932 0.000000 6.102466 1.539129 2.516425 2.519025 3.905021 3.859394 2.493914 0.000000 2.773667 2.908149 2.538830 2.509028 1.500569 1.340410 3.442071 4.355472 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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|33 H 1S|2S|34 H 1S|2S 1.13247 0.85921 0.97352 0.85294 1.33175 1.08543 0.97515 0.41904 0.23789 0.32473 1.17436 0.81401 0.72323 0.48072 0.84869 0.86513 0.85859 -0.01901 -0.04903 -0.04639 1.17427 0.81416 0.72287 0.63846 0.91229 0.86191 0.89685 0.22414 0.05671 0.17794 1.17423 0.81405 0.72114 0.68679 0.88465 0.88548 0.92547 0.09512 0.13043 0.24265 1.17421 0.81419 0.72391 0.63696 0.88355 0.89259 0.92331 0.10241 0.10742 0.21416 1.17431 0.81382 0.75361 0.36671 0.90637 0.91678 0.80418 -0.08247 -0.20722 0.20028 1.17423 0.81424 0.72463 0.70260 0.91550 0.92889 0.87692 0.23106 0.24115 0.15444 1.17424 0.81421 0.72584 0.70849 0.92026 0.87833 0.91962 0.23546 0.15601 0.23487 1.17442 0.81394 0.75099 0.57733 0.89644 0.95379 0.74346 0.09863 0.15017 0.20875 1.17456 0.81369 0.78903 0.37535 0.94169 0.85311 0.69934 0.10179 0.08658 0.15790 1.17422 0.81410 0.72764 0.62885 0.87571 0.90549 0.92177 0.05036 0.15109 0.24492 1.17422 0.81420 0.72616 0.64192 0.86077 0.90121 0.93580 0.08295 0.10711 0.22507 1.17447 0.81408 0.76139 0.43260 0.86876 0.89522 0.82085 0.06263 0.06889 0.14641 1.17443 0.81425 0.75552 0.57209 0.87777 0.92050 0.83144 0.17908 0.26374 0.22220 0.51873 0.26409 0.51846 0.26955 0.51612 0.26208 0.51777 0.26395 0.51440 0.25234 0.51556 0.26308 0.51521 0.26948 0.51524 0.27382 0.51629 0.24100 0.51516 0.26554 0.51592 0.26939 0.51532 0.27054 0.51702 0.21992 0.51532 0.25232 0.51229 0.23237 0.51469 0.25451 0.51283 0.26164 0.52243 0.25936 0.51860 0.26410 0.51832 0.25233 -2.3518 2.3350 1.1607 3.5115 -85.6103 -89.6319 -86.7945 5.2979 0.9814 -5.2971 1.7353 -2.2864 0.5511 5.2979 0.9814 -5.2971 -20.7295 -11.5054 -0.6635 -1.9484 -5.6903 11.6440 2.4788 -4.2183 6.3197 -6.1061 -4447.0038 -933.6281 -381.0612 39.2377 58.6414 61.9030 -21.8104 -32.9608 1.7015 -864.3560 -807.9514 -216.6743 -16.7578 -0.8529 0.9558 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999079 0.000000 5.162649 1.556181 0.000000 3.796648 1.559350 2.530321 0.000000 4.323312 2.580442 1.545863 3.014294 0.000000 2.427193 2.584857 2.896615 1.525652 2.540879 0.000000 5.369119 1.552630 2.555428 2.548020 3.068994 3.219723 0.000000 6.293973 1.548347 2.533954 2.532700 3.928906 3.902984 2.526509 0.000000 2.817657 2.913409 2.540493 2.528830 1.507638 1.368736 3.403927 4.377152 0.000000 1.269078 3.973811 4.395438 2.631193 3.895165 1.506546 4.451930 5.161778 2.464421 0.000000 2.435099 4.513957 5.304763 2.998700 5.146657 2.606122 4.997605 5.374050 3.846435 1.534332 0.000000 2.808046 6.050748 6.757671 4.530839 6.447863 3.957577 6.486333 6.899729 5.033858 2.571726 1.545454 0.000000 4.297849 6.875814 7.793328 5.375075 7.679296 5.140375 7.262663 7.491124 6.340657 3.907227 2.535899 1.512985 0.000000 5.322898 7.875579 8.753027 6.353250 8.715732 6.194797 8.408810 8.348515 7.394429 4.985262 3.638732 2.552404 1.357176 0.000000 6.195524 2.193300 1.107643 3.498966 2.187915 3.954247 2.807689 2.758506 3.478058 5.459627 6.357213 7.829414 8.832881 9.805832 0.000000 5.322778 2.178541 1.108813 2.754020 2.176304 3.162245 3.506223 2.733159 2.930461 4.553016 5.387393 6.782039 7.806518 8.631155 1.780411 0.000000 4.175511 2.189297 2.897475 1.111401 3.583191 2.162958 3.487424 2.624444 3.143099 3.017330 3.155997 4.589135 5.348033 6.129810 3.865237 2.680330 0.000000 4.042613 2.181724 3.481733 1.108183 3.949277 2.174391 2.671349 2.853534 3.346662 2.806299 2.685415 4.206433 4.811175 5.844918 4.336345 3.799671 1.768776 0.000000 4.794149 2.997489 2.198209 3.649103 1.111794 3.182016 2.913558 4.368021 2.140307 4.453414 5.711369 6.998457 8.213284 9.341199 2.441871 3.085726 4.411650 4.403548 0.000000 4.772106 3.526536 2.193831 3.914460 1.108888 3.327050 4.132119 4.713421 2.148326 4.540762 5.875317 7.071279 8.377686 9.342469 2.612498 2.429177 4.280686 4.923834 1.761049 0.000000 6.321320 2.202439 2.769032 3.517255 3.375002 4.164586 1.106547 2.821463 4.093118 5.473357 6.093395 7.582696 8.368310 9.508790 2.565580 3.779323 4.350749 3.729981 3.006341 4.311403 0.000000 5.728876 2.199535 3.519426 2.843534 4.103718 3.718224 1.106511 2.723334 4.205728 4.718913 4.943047 6.396103 6.962268 8.106733 3.791079 4.349480 3.739535 2.519992 3.975617 5.185697 1.787673 0.000000 4.726619 2.217077 2.874306 2.770975 2.789794 2.893213 1.104672 3.505331 2.890002 3.994973 4.741415 6.133241 7.035672 8.258807 3.257416 3.878560 3.841551 2.912155 2.426537 3.870148 1.790075 1.784539 0.000000 7.176870 2.201279 2.823677 3.508101 4.266227 4.756333 2.750242 1.106394 5.008908 6.100303 6.408672 7.945787 8.550181 9.433949 2.592332 3.145787 3.688908 3.830671 4.523837 4.980297 2.591503 3.006884 3.802620 0.000000 6.458623 2.204870 2.753871 2.814112 4.203808 4.137750 3.503802 1.106782 4.623109 5.339248 5.517244 6.983952 7.575083 8.293398 3.058539 2.486897 2.456782 3.304748 4.857420 4.803113 3.816924 3.770699 4.380680 1.788872 0.000000 6.514661 2.203676 3.509209 2.760631 4.767568 4.252663 2.807676 1.106867 4.977580 5.302862 5.218498 6.703596 7.087631 7.924323 3.798658 3.736822 2.859127 2.640161 5.145804 5.643223 3.240205 2.546938 3.795572 1.787607 1.789373 0.000000 2.422511 4.003220 3.544117 3.512225 2.250166 2.114069 4.343589 5.476000 1.099225 2.605306 4.130355 5.048494 6.470354 7.518895 4.400943 3.871746 4.073066 4.224593 2.652183 2.520183 4.998170 5.116650 3.650219 6.094188 5.698860 6.053294 0.000000 3.101521 4.359200 5.397408 2.995145 5.335121 2.894401 4.554781 5.167394 4.155896 2.154375 1.111937 2.191778 2.733029 3.974801 6.365407 5.655586 3.392903 2.320678 5.736423 6.208943 5.659396 4.294579 4.319509 6.148754 5.501704 4.848043 4.546565 0.000000 3.207619 4.302532 5.122729 2.757270 5.244193 2.803381 5.062990 4.899483 4.113426 2.173260 1.108288 2.194958 2.831459 3.641300 6.171744 5.025209 2.541292 2.507830 5.949355 5.935379 6.131338 4.997280 5.035397 5.987567 4.868064 4.717027 4.578786 1.763043 0.000000 2.867003 6.447528 6.958044 4.909968 6.603330 4.228286 7.072665 7.287417 5.183196 2.855323 2.180726 1.105200 2.163691 2.688647 8.059190 6.831509 4.787684 4.796072 7.268113 7.075333 8.145828 7.106470 6.733557 8.350687 7.222975 7.202087 5.103682 3.101624 2.523028 0.000000 2.572350 6.440286 7.085981 5.007644 6.565213 4.197675 6.672867 7.454656 5.094941 2.728500 2.162862 1.107887 2.165239 3.253881 8.133541 7.234832 5.263018 4.693034 6.981330 7.182859 7.747321 6.613000 6.149772 8.446832 7.649841 7.298182 4.924002 2.569967 3.090288 1.767435 0.000000 4.752427 6.864125 7.938322 5.464071 7.877936 5.368748 7.049595 7.438513 6.599756 4.257139 2.857647 2.226234 1.102983 2.121079 8.920649 8.075880 5.583393 4.715476 8.298869 8.681613 8.140249 6.604967 6.835080 8.449562 7.657577 6.916819 6.798524 2.599796 3.242165 3.126658 2.599800 0.000000 6.350101 8.592975 9.575576 7.115521 9.628326 7.099518 9.072588 8.943270 8.345366 5.951210 4.527399 3.548340 2.146752 1.096002 10.599348 9.467663 6.884085 6.500278 10.228967 10.301698 10.162714 8.661159 8.981137 10.012539 8.904268 8.409039 8.521580 4.681639 4.471714 3.781354 4.174411 2.464826 0.000000 5.351190 8.166798 8.886695 6.618147 8.808000 6.359038 8.849512 8.656201 7.478375 5.134644 3.964542 2.823591 2.144901 1.097379 9.965590 8.649983 6.272764 6.276520 9.519409 9.320719 9.941006 8.662249 8.693846 9.758610 8.481910 8.338932 7.537705 4.550877 3.864895 2.502749 3.562528 3.110586 1.868101 0.000000 1.2192451 0.3086561 0.2653308 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= 176 176 176 176 176 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 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= 7750 NPrTT= 38580 LenC2= 7091 LenP2D= 23499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.391528257718 -581.526647066513 -0.135118808795 -581.677473570937 -0.150826504424 -580.712260146763 0.965213424174 -581.643051757006 -0.930791610243 -581.763455556044 -0.120403799038 -581.764241224690 -0.000785668646 -581.764648164316 -0.000406939626 -581.764663165248 -0.000015000932 -581.764810576134 -0.000147410886 -581.764809880956 0.000000695178 -581.764811126993 -0.000001246037 -581.764811144443 -0.000000017450 -581.764811179896 -0.000000035453 -581.764811181635 -0.000000001739 -581.764811181672 -0.000000000037 -581.764811181668 0.000000000003 -581.764811182 17 5.794410467922e+02 -3.127622562249e+03 1.078767124526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25287963e-01 9.18673901e-01 4.56647516e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022142428 -0.042170366 -0.017128081 -0.002679278 0.002922805 0.000231371 0.002935346 0.000110241 0.000773082 -0.010439923 0.001189066 0.004066777 0.000897849 0.002042678 0.001178120 0.002154083 0.010421533 -0.005528463 0.001339756 -0.002504518 0.000267901 0.000999593 -0.000923876 0.001072460 -0.023179885 -0.009917256 0.008089055 -0.002525393 0.029744086 0.008440860 0.005881033 -0.008471264 -0.005281973 0.002913446 0.001289420 -0.000182403 -0.006972602 -0.005217316 -0.004424441 0.011204194 0.003677192 0.007621091 -0.006473058 0.002066091 -0.001425235 0.002698709 0.003550818 0.005356926 0.001797487 0.007458774 0.004699334 0.003127502 0.003726093 -0.004812362 -0.005103574 -0.006019191 -0.005398922 -0.002874436 -0.006408740 0.004940801 -0.006793897 0.000520334 0.000434502 0.002513590 0.004756766 -0.004043485 0.002508475 -0.006589168 -0.001553479 -0.006759530 0.000593274 -0.000728812 0.002196439 0.001877614 0.006767213 0.002674868 0.004592519 -0.004783999 0.006994899 -0.004952456 -0.001579569 -0.004502994 0.008428864 -0.000011138 -0.001943185 0.005573182 0.005723141 0.002056165 -0.003663695 0.001888377 -0.002565788 -0.003898200 -0.006855574 -0.003509242 0.008075540 -0.005364096 0.006702785 0.004596475 0.002986932 0.002584141 -0.006477318 0.004564088 0.042170366 0.007819593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.775536847061 -581.775618916726 -0.000082069665 -581.775886257210 -0.000267340484 -581.775885510175 0.000000747036 -581.775886699508 -0.000001189333 -581.775886754188 -0.000000054680 -581.775886804636 -0.000000050448 -581.775886810672 -0.000000006036 -581.775886810771 -0.000000000099 -581.775886810813 -0.000000000042 -581.775886810808 0.000000000005 -581.775886811 11 5.786130088543e+02 -3.105442694355e+03 1.068185429239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.743155 -9.979744 -9.918051 -9.912016 -9.911461 -9.906219 -9.904316 -9.902808 -9.902060 -9.896770 -9.892915 -9.886948 -9.885834 -9.884009 -0.937537 -0.774879 -0.726740 -0.712782 -0.690687 -0.663768 -0.619675 -0.614816 -0.592801 -0.569474 -0.520629 -0.492694 -0.474362 -0.450395 -0.432656 -0.421648 -0.411935 -0.400306 -0.397729 -0.393445 -0.376398 -0.367391 -0.359897 -0.350317 -0.349240 -0.335532 -0.332006 -0.320586 -0.318264 -0.313775 -0.311623 -0.295762 -0.292348 -0.281472 -0.275391 -0.270847 -0.222251 -0.219634 -0.192932 -0.085315 -0.018658 0.022636 0.066400 0.089148 0.092992 0.103507 0.110142 0.112076 0.117239 0.122285 0.126689 0.129676 0.134956 0.146541 0.148376 0.157188 0.161934 0.164437 0.169310 0.172352 0.178407 0.182623 0.187779 0.196409 0.198395 0.201390 0.214541 0.219451 0.232543 0.235173 0.244099 0.248692 0.263910 0.269085 0.276621 0.280176 0.285732 0.295202 0.303323 0.303856 0.313249 0.322519 0.327800 0.338254 0.341919 0.347647 0.356707 0.359773 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|33 H 1S|2S|34 H 1S|2S 1.13253 0.85916 0.97530 0.86475 1.30668 1.08924 0.97069 0.42331 0.24140 0.36036 1.17439 0.81403 0.72302 0.48836 0.84546 0.86003 0.85285 -0.01567 -0.04208 -0.04901 1.17431 0.81418 0.72202 0.64644 0.90327 0.85236 0.89786 0.21021 0.04914 0.19329 1.17427 0.81406 0.71816 0.71059 0.88080 0.87466 0.91759 0.09542 0.13462 0.23054 1.17425 0.81421 0.72185 0.65837 0.87451 0.89042 0.91564 0.10186 0.11122 0.20995 1.17440 0.81387 0.75031 0.42734 0.89421 0.90438 0.78338 -0.08256 -0.21661 0.23035 1.17426 0.81426 0.72290 0.71420 0.91383 0.92357 0.86638 0.24109 0.23895 0.14590 1.17427 0.81424 0.72415 0.71954 0.91417 0.87555 0.91126 0.23308 0.16021 0.23108 1.17447 0.81397 0.75298 0.59449 0.90739 0.96062 0.69805 0.07407 0.14384 0.20781 1.17466 0.81373 0.78779 0.40715 0.92482 0.86422 0.65906 0.09195 0.05746 0.18803 1.17427 0.81412 0.72544 0.65208 0.86777 0.89591 0.91374 0.06765 0.16508 0.22441 1.17425 0.81421 0.72451 0.65969 0.84729 0.89552 0.93584 0.08351 0.10707 0.22323 1.17451 0.81412 0.76134 0.44731 0.84664 0.82621 0.88877 0.07965 0.10158 0.09416 1.17446 0.81429 0.75430 0.58624 0.85862 0.85666 0.89313 0.19495 0.25999 0.20629 0.51440 0.27453 0.51399 0.27584 0.51063 0.26750 0.51397 0.27213 0.50766 0.26147 0.50939 0.26766 0.51107 0.27614 0.51110 0.28015 0.51221 0.25151 0.51086 0.27230 0.51126 0.27651 0.51081 0.27749 0.50946 0.22572 0.50708 0.26159 0.50965 0.24219 0.51147 0.26868 0.50645 0.25986 0.51572 0.27710 0.51326 0.27326 0.51279 0.26697 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.223428 0.348615 -0.463076 -0.550692 -0.472261 0.320923 -0.755337 -0.757544 -0.327688 0.031128 -0.500464 -0.465114 -0.034295 -0.598922 0.211075 0.210171 0.221872 0.213903 0.230869 0.222941 0.212787 0.208740 0.236280 0.216842 0.212230 0.211697 0.264822 0.231328 0.248158 0.219847 0.233686 0.207180 0.213479 0.220246 0.00000 -1.10355279e+00 9.64780913e-01 2.95794795e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8050 2.4522 0.0752 3.7265 -85.5471 -92.5794 -84.9332 6.9617 -0.3738 -1.4727 2.1394 -4.8928 2.7534 6.9617 -0.3738 -1.4727 -25.7797 -2.7602 -9.2733 -12.6114 1.9684 3.3597 10.2251 -3.2826 -6.5015 -2.9856 -4539.8146 -1066.8864 -330.0978 65.3679 90.4773 40.0601 4.4334 23.4711 20.0090 -909.2215 -783.5269 -222.6668 -13.8650 -2.9088 -2.8356 0 -581.7758868 3.623E-9 2.314E-5 1.5906238,-3.6377059,2.0470822,5.175838,-0.2779148,-1.0949266 C01 [X(C13H20O1)] -1.1035528 0.9647809 0.0295795 @ 0.000025154 0.000010535 -0.000002816 0.000017571 0.000016068 -0.000027058 -0.000023195 -0.000033642 -0.000005948 0.000000237 -0.000031064 -0.000000510 0.000028398 0.000030891 -0.000022781 0.000076664 0.000027861 0.000008579 0.000000573 -0.000005995 0.000002094 -0.000009501 0.000001825 -0.000002697 -0.000070198 -0.000012747 0.000006170 -0.000023998 0.000049142 0.000030654 0.000008881 -0.000103131 -0.000098524 -0.000034150 0.000030447 0.000008354 0.000007974 0.000010164 -0.000019264 0.000003489 -0.000003697 -0.000005774 0.000019064 -0.000004882 0.000008836 -0.000001866 0.000002583 -0.000004909 -0.000017176 -0.000004499 -0.000010031 -0.000011370 -0.000004464 0.000018964 0.000002087 -0.000011153 0.000017499 0.000005800 -0.000003037 -0.000003386 0.000011101 0.000003158 0.000004757 -0.000009685 -0.000001440 0.000011723 -0.000008510 0.000018569 0.000004691 0.000011315 -0.000000544 0.000009577 -0.000002916 -0.000007410 -0.000008306 -0.000011988 -0.000010795 0.000014647 0.000014291 0.000014272 -0.000010407 0.000019416 0.000008014 0.000038298 -0.000020370 0.000012790 0.000024374 -0.000004546 -0.000001940 -0.000014387 0.000013198 0.000007189 0.000006929 -0.000003355 -0.000005511 0.000020857 -0.000008412 -0.000004430 0.000010553 -0.000003977 0.000006874 -0.000010758 172.13849999999996 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000092606 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8416.inp" -scrdir="/scratch/" chk=000092606-Freq.chk nprocshared=4 mem=7GB #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 000092606 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000184 0.000047 0.052017 0.014760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.222289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.8683434303 180 416 180 53 53 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999079 0.000000 5.162649 1.556181 0.000000 3.796648 1.559350 2.530322 0.000000 4.323311 2.580442 1.545863 3.014294 0.000000 2.427194 2.584856 2.896615 1.525651 2.540879 0.000000 5.369120 1.552629 2.555428 2.548020 3.068994 3.219723 0.000000 6.293973 1.548348 2.533954 2.532701 3.928907 3.902983 2.526509 0.000000 2.817656 2.913409 2.540493 2.528829 1.507638 1.368735 3.403928 4.377152 0.000000 1.269078 3.973811 4.395437 2.631193 3.895165 1.506546 4.451930 5.161777 2.464420 0.000000 2.435099 4.513958 5.304763 2.998700 5.146658 2.606123 4.997606 5.374050 3.846434 1.534332 0.000000 2.808046 6.050749 6.757671 4.530839 6.447863 3.957577 6.486333 6.899729 5.033858 2.571727 1.545454 0.000000 4.297850 6.875814 7.793328 5.375075 7.679297 5.140375 7.262663 7.491124 6.340657 3.907227 2.535899 1.512985 0.000000 5.322899 7.875579 8.753028 6.353250 8.715733 6.194797 8.408810 8.348515 7.394429 4.985262 3.638732 2.552404 1.357177 0.000000 6.195524 2.193301 1.107643 3.498967 2.187915 3.954247 2.807689 2.758508 3.478058 5.459627 6.357213 7.829414 8.832882 9.805832 0.000000 5.322777 2.178541 1.108812 2.754020 2.176304 3.162245 3.506223 2.733160 2.930461 4.553015 5.387393 6.782039 7.806518 8.631155 1.780411 0.000000 4.175511 2.189298 2.897475 1.111402 3.583191 2.162957 3.487425 2.624445 3.143099 3.017330 3.155996 4.589135 5.348033 6.129810 3.865238 2.680330 0.000000 4.042614 2.181725 3.481734 1.108183 3.949278 2.174391 2.671349 2.853534 3.346662 2.806299 2.685415 4.206433 4.811175 5.844918 4.336346 3.799671 1.768776 0.000000 4.794149 2.997489 2.198210 3.649103 1.111794 3.182016 2.913558 4.368021 2.140308 4.453414 5.711369 6.998457 8.213284 9.341199 2.441871 3.085726 4.411651 4.403548 0.000000 4.772106 3.526535 2.193831 3.914460 1.108887 3.327049 4.132119 4.713421 2.148326 4.540761 5.875316 7.071278 8.377686 9.342469 2.612497 2.429176 4.280686 4.923834 1.761049 0.000000 6.321321 2.202439 2.769032 3.517255 3.375003 4.164586 1.106547 2.821464 4.093119 5.473357 6.093395 7.582696 8.368310 9.508790 2.565581 3.779323 4.350750 3.729981 3.006341 4.311403 0.000000 5.728876 2.199535 3.519427 2.843533 4.103718 3.718224 1.106512 2.723335 4.205728 4.718912 4.943047 6.396103 6.962267 8.106733 3.791080 4.349480 3.739536 2.519992 3.975617 5.185696 1.787674 0.000000 4.726619 2.217076 2.874306 2.770975 2.789794 2.893213 1.104672 3.505331 2.890002 3.994973 4.741415 6.133241 7.035672 8.258807 3.257416 3.878560 3.841551 2.912155 2.426537 3.870147 1.790075 1.784539 0.000000 7.176870 2.201279 2.823677 3.508101 4.266227 4.756333 2.750242 1.106395 5.008908 6.100303 6.408673 7.945788 8.550182 9.433950 2.592332 3.145787 3.688909 3.830672 4.523837 4.980296 2.591503 3.006885 3.802619 0.000000 6.458623 2.204871 2.753871 2.814112 4.203808 4.137750 3.503802 1.106782 4.623109 5.339248 5.517243 6.983951 7.575083 8.293398 3.058540 2.486897 2.456782 3.304748 4.857420 4.803113 3.816925 3.770699 4.380679 1.788872 0.000000 6.514662 2.203676 3.509209 2.760631 4.767568 4.252663 2.807676 1.106867 4.977580 5.302862 5.218499 6.703596 7.087631 7.924324 3.798658 3.736822 2.859128 2.640161 5.145804 5.643223 3.240205 2.546938 3.795571 1.787607 1.789373 0.000000 2.422511 4.003220 3.544117 3.512225 2.250166 2.114070 4.343590 5.476001 1.099225 2.605306 4.130356 5.048495 6.470354 7.518896 4.400943 3.871746 4.073066 4.224593 2.652183 2.520183 4.998170 5.116650 3.650219 6.094189 5.698860 6.053294 0.000000 3.101522 4.359201 5.397409 2.995145 5.335121 2.894402 4.554781 5.167394 4.155896 2.154375 1.111937 2.191778 2.733029 3.974801 6.365408 5.655587 3.392903 2.320679 5.736423 6.208943 5.659396 4.294578 4.319509 6.148755 5.501704 4.848043 4.546566 0.000000 3.207619 4.302533 5.122729 2.757270 5.244193 2.803381 5.062990 4.899482 4.113426 2.173261 1.108288 2.194959 2.831459 3.641301 6.171745 5.025209 2.541292 2.507830 5.949355 5.935378 6.131338 4.997279 5.035397 5.987568 4.868063 4.717027 4.578787 1.763044 0.000000 2.867003 6.447528 6.958044 4.909967 6.603330 4.228286 7.072665 7.287416 5.183195 2.855323 2.180725 1.105200 2.163691 2.688646 8.059190 6.831509 4.787683 4.796071 7.268112 7.075333 8.145827 7.106469 6.733557 8.350687 7.222974 7.202087 5.103682 3.101624 2.523028 0.000000 2.572351 6.440286 7.085981 5.007643 6.565214 4.197675 6.672867 7.454656 5.094941 2.728501 2.162862 1.107887 2.165239 3.253881 8.133542 7.234832 5.263018 4.693034 6.981330 7.182859 7.747321 6.612999 6.149772 8.446833 7.649841 7.298182 4.924003 2.569967 3.090288 1.767436 0.000000 4.752427 6.864125 7.938322 5.464070 7.877935 5.368748 7.049595 7.438512 6.599755 4.257139 2.857647 2.226234 1.102983 2.121080 8.920649 8.075879 5.583393 4.715475 8.298868 8.681612 8.140249 6.604966 6.835080 8.449562 7.657576 6.916818 6.798524 2.599795 3.242165 3.126658 2.599799 0.000000 6.350101 8.592976 9.575576 7.115521 9.628326 7.099518 9.072588 8.943270 8.345366 5.951211 4.527399 3.548339 2.146752 1.096002 10.599348 9.467663 6.884085 6.500278 10.228967 10.301697 10.162714 8.661158 8.981137 10.012539 8.904268 8.409039 8.521580 4.681639 4.471714 3.781354 4.174411 2.464826 0.000000 5.351190 8.166798 8.886695 6.618146 8.808000 6.359038 8.849512 8.656200 7.478374 5.134644 3.964542 2.823591 2.144901 1.097378 9.965590 8.649982 6.272763 6.276519 9.519409 9.320718 9.941006 8.662249 8.693845 9.758610 8.481909 8.338932 7.537705 4.550876 3.864895 2.502749 3.562528 3.110586 1.868101 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,8,13,12,5,9,11,3,4,6,10,2,1/E:(2,3)/CRV:1.3,4.3,7.3,11.3,12.3,14.1/rA:34O1CCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5s6;s1s6;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2192450 0.3086561 0.2653308 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= 7750 NPrTT= 38580 LenC2= 7091 LenP2D= 23499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.418958614575 -581.454494801719 -0.035536187144 -581.659810699995 -0.205315898276 -580.237950762385 1.421859937610 -581.588944887300 -1.350994124915 -581.771936157429 -0.182991270129 -581.774282074880 -0.002345917452 -581.775525332067 -0.001243257187 -581.775713746106 -0.000188414039 -581.775715331554 -0.000001585448 -581.775915161750 -0.000199830196 -581.775915495685 -0.000000333934 -581.775915445823 0.000000049861 -581.775915507851 -0.000000062027 -581.775915512117 -0.000000004266 -581.775915512307 -0.000000000191 -581.775915512310 -0.000000000003 -581.775915512334 -0.000000000024 -581.775915512 18 5.786128587926e+02 -3.105442556485e+03 1.068185438750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664895. 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= 16290 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= 6.73D-15 1.00D-09 XBig12= 2.66D+02 1.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 9.33D+01 2.62D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.20D-01 3.27D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 3.23D-05 5.39D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 2.21D-09 5.44D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.23D-13 3.69D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 1.69D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.301 -13.942 137.114 -5.883 1.346 106.842 283.344 -31.387 242.343 -16.101 6.382 186.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1801S 2017-06-19T22:30:48.000+02:00 -18.74315 -9.97974 -9.91806 -9.91201 -9.91146 -9.90622 -9.90431 -9.90281 -9.90206 -9.89678 -9.89291 -9.88694 -9.88584 -9.88402 -0.93753 -0.77488 -0.72674 -0.71278 -0.69069 -0.66377 -0.61968 -0.61482 -0.59280 -0.56947 -0.52063 -0.49269 -0.47436 -0.45040 -0.43266 -0.42165 -0.41194 -0.40031 -0.39773 -0.39344 -0.37640 -0.36739 -0.35990 -0.35032 -0.34924 -0.33553 -0.33201 -0.32058 -0.31826 -0.31377 -0.31162 -0.29576 -0.29235 -0.28147 -0.27539 -0.27085 -0.22225 -0.21963 -0.19293 -0.08531 -0.01866 0.02264 0.06640 0.08915 0.09299 0.10351 0.11014 0.11207 0.11724 0.12229 0.12669 0.12968 0.13496 0.14654 0.14837 0.15719 0.16192 0.16444 0.16931 0.17235 0.17841 0.18262 0.18778 0.19641 0.19840 0.20139 0.21455 0.21945 0.23254 0.23518 0.24410 0.24869 0.26391 0.26909 0.27663 0.28018 0.28574 0.29520 0.30332 0.30387 0.31326 0.32252 0.32781 0.33826 0.34192 0.34765 0.35671 0.35978 0.37575 0.38748 0.39147 0.39915 0.40480 0.41402 0.42544 0.44027 0.45394 0.45568 0.46768 0.48479 0.50457 0.50948 0.52352 0.53560 0.54390 0.55494 0.57246 0.58094 0.58965 0.59518 0.61688 0.62706 0.65414 0.67359 0.75999 0.79822 0.81506 0.83180 0.83876 0.84679 0.87474 0.90187 0.93313 0.93607 0.95684 0.97460 0.98935 1.00315 1.01537 1.02743 1.03768 1.07077 1.08673 1.09414 1.11084 1.11322 1.14477 1.15643 1.16746 1.17738 1.19404 1.20807 1.23751 1.27582 1.28577 1.31382 1.32114 1.34687 1.41718 1.45780 1.49954 1.67756 22.36596 22.44494 22.53202 22.56987 22.60344 22.62554 22.64611 22.65532 22.67185 22.68636 22.69585 22.71055 22.75125 41.55448 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.223464 0.348273 -0.463111 -0.550627 -0.472248 0.320985 -0.755224 -0.757494 -0.327676 0.031165 -0.500448 -0.465098 -0.034247 -0.598929 0.211098 0.210191 0.221889 0.213911 0.230868 0.222938 0.212789 0.208738 0.236292 0.216838 0.212230 0.211710 0.264813 0.231314 0.248149 0.219824 0.233672 0.207165 0.213473 0.220243 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 C C C C C C C C C C C C C -0.223464 0.348273 -0.041822 -0.114828 -0.018442 0.320985 -0.097404 -0.116717 -0.062864 0.031165 -0.020985 -0.011602 0.172918 -0.165213 0.00000 -1.10046095e+00 -9.66675407e-01 -6.60448773e-02 1.84301240e+02 -1.39415882e+01 1.37113674e+02 -5.88280354e+00 1.34569162e+00 1.06841611e+02 -9.9865 -0.0007 -0.0004 -0.0003 5.5729 13.4727 31.9554 48.3475 61.9672 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 31.0184 48.3350 61.9052 73.5854 100.4436 126.0264 174.5536 204.1965 206.5500 232.4350 247.8322 268.5063 295.7888 313.4228 341.2150 364.9614 384.1740 403.5540 428.2325 469.8377 483.4298 559.0129 563.5818 632.9802 699.4415 719.4728 774.4410 810.1843 873.3278 876.9040 885.0391 915.4106 925.8591 937.5556 939.5721 939.9969 962.3171 974.3740 997.7354 1004.3572 1005.8044 1027.5663 1062.9795 1087.3852 1097.0451 1129.8036 1155.1962 1159.9358 1189.2861 1202.1559 1210.1583 1257.9094 1271.8221 1275.6722 1282.3977 1293.1443 1306.9517 1332.9348 1338.3283 1347.4228 1355.8256 1376.4446 1393.6023 1426.0335 1428.3309 1446.0422 1453.1626 1459.4251 1460.5747 1469.0052 1475.0698 1481.5048 1491.6064 1563.0581 1653.6388 1658.5140 2946.2617 2950.9156 2956.1668 2963.2063 2970.1473 2974.3222 2991.1123 3002.5714 3006.6134 3012.0390 3034.2220 3051.9814 3058.2007 3061.8986 3065.1000 3069.5640 3075.2289 3089.2005 3112.5667 3193.5158 3.9150 2.6387 3.1900 3.1323 2.5685 2.3827 2.5683 2.8611 1.1272 1.5186 2.8282 1.4180 2.2989 2.8460 3.7390 2.5373 2.7213 1.8797 2.0782 2.7729 3.5013 3.7771 2.0742 1.5807 4.3201 2.0449 1.5662 2.4395 1.9913 1.6637 2.4654 1.9952 1.9024 1.8876 1.4165 1.4026 1.5974 1.7302 2.0928 1.5556 1.2989 1.6450 3.1601 1.4099 1.4782 1.5961 1.8291 1.5062 1.6848 1.7252 1.9121 1.3719 1.8354 1.4093 1.5082 1.2537 1.5226 1.5565 1.6346 1.6590 2.1536 1.2029 1.2139 1.1741 1.1072 1.0922 1.0793 1.0979 1.0705 1.0528 1.0745 1.0594 1.0605 7.9253 7.0816 4.8030 1.0631 1.0654 1.0633 1.0359 1.0463 1.0514 1.0627 1.0900 1.0952 1.0924 1.1024 1.0936 1.0995 1.0993 1.0986 1.0867 1.0987 1.0719 1.0903 1.1145 0.0022 0.0036 0.0072 0.0100 0.0153 0.0223 0.0461 0.0703 0.0283 0.0483 0.1023 0.0602 0.1185 0.1647 0.2565 0.1991 0.2366 0.1804 0.2245 0.3606 0.4821 0.6954 0.3882 0.3731 1.2452 0.6237 0.5534 0.9435 0.8948 0.7538 1.1378 0.9851 0.9608 0.9776 0.7368 0.7302 0.8716 0.9678 1.2275 0.9246 0.7742 1.0233 2.1038 0.9822 1.0482 1.2004 1.4381 1.1940 1.4040 1.4689 1.6498 1.2790 1.7492 1.3513 1.4613 1.2352 1.5323 1.6293 1.7250 1.7746 2.3325 1.3427 1.3890 1.4068 1.3308 1.3456 1.3428 1.3778 1.3456 1.3386 1.3774 1.3700 1.3902 11.4082 11.4094 7.7840 5.4372 5.4661 5.4750 5.3590 5.4382 5.4803 5.6016 5.7899 5.8331 5.8389 5.9799 6.0019 6.0589 6.0724 6.0811 6.0328 6.1221 6.0267 6.2234 6.6967 1.0502 0.1014 2.1688 1.9742 0.3131 0.5996 0.1965 3.4359 0.1394 0.6294 1.4547 0.3337 0.3433 2.8814 5.8748 0.5978 0.3721 0.4367 3.8923 2.6704 3.3053 0.9766 2.1210 24.8037 11.6884 9.4397 13.7466 1.0831 2.4660 7.4329 6.9071 1.5393 20.9267 6.6310 16.2881 67.4293 9.6550 6.2141 0.6197 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