Gaussian 09 GINC-KIMIK2072 CBGUSER 000008632 EM64L-G09RevD.01 17-Apr-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 328.1883999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,8,9,14,15,12,13,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:35OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;;;s3s4s8;s3s5s9;s1s6s10;s2s7s11;s10;s11;s10;s11;s16;s17;s18;s19;s20s22;s21s23;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16780.inp" -scrdir="/scratch/" chk=000008632.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 000008632 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 10 11 11 11 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 14 9 15 12 13 12 13 14 15 9 12 13 14 16 18 15 17 19 20 26 21 27 22 28 23 29 24 30 25 31 24 32 25 33 34 35 1.3819 1.3755 1.3592 1.3736 1.361 1.3612 1.2169 1.2169 1.2397 1.2219 1.3282 1.4585 1.4579 1.4541 1.395 1.3949 1.4864 1.3791 1.3791 1.3948 1.0871 1.3948 1.086 1.395 1.0869 1.3949 1.0858 1.3946 1.0861 1.3947 1.0862 1.3949 1.086 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 1 1 9 2 2 8 14 14 16 15 15 17 3 3 4 3 3 5 1 1 6 2 2 7 10 10 20 11 11 21 10 10 22 11 11 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 15 13 9 12 12 8 13 13 16 18 18 17 19 19 4 8 8 5 9 9 6 10 10 7 11 11 20 26 26 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 24 32 32 25 33 33 22 34 34 23 35 35 115.5197 115.1233 110.3837 128.8808 122.9663 108.1529 127.7027 124.2146 108.0827 119.9989 120.011 119.9901 118.8427 118.8466 122.3107 126.6978 106.6583 126.6438 126.6973 106.7222 126.5804 124.9451 111.0879 123.9597 126.6054 110.6923 122.6949 120.007 120.9348 119.0577 118.8461 121.819 119.3343 119.9994 121.6567 118.3392 118.8428 122.5395 118.6121 120.0031 120.004 119.9928 119.9968 120.0053 119.9979 119.9938 120.0184 119.9875 119.9931 120.0243 119.9823 120.0066 120.0023 119.9912 120.0105 119.9945 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 15 15 9 9 13 13 12 12 1 1 12 12 1 1 9 9 2 2 8 8 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 16 16 30 30 17 17 31 31 18 18 32 32 19 19 33 33 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 14 14 9 9 15 15 12 12 13 13 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 9 12 6 10 8 13 7 11 4 8 5 9 2 13 2 13 3 4 3 4 3 5 3 5 1 6 1 6 20 26 20 26 22 28 22 28 2 7 2 7 21 27 21 27 23 29 23 29 24 30 24 30 25 31 25 31 24 32 24 32 25 33 25 33 22 34 22 34 23 35 23 35 20 34 20 34 21 35 21 35 60.0012 -120.0154 0.0024 -179.0478 59.9996 -119.9616 -0.0093 -179.0304 -179.8695 0.0959 179.9561 -0.1055 0.0028 179.9691 -179.9825 -0.0162 179.9666 -0.068 -0.047 179.9183 -179.9584 -0.0198 0.0739 -179.9875 149.0494 -30.012 -30.9656 149.973 179.9895 -0.26 0.0045 179.755 -179.9829 -0.7897 0.0021 179.1953 149.0708 -29.9954 -30.9456 149.9883 179.9876 -0.2896 0.0045 179.7274 -179.9812 -0.8502 0.0019 179.1328 -0.0122 179.9434 -179.7675 0.1882 -0.0116 179.9333 -179.7415 0.2034 -0.0008 179.8137 -179.2206 0.5939 -0.0012 179.8031 -179.1667 0.6377 0.0135 -179.9688 -179.9422 0.0755 0.0123 -179.9684 -179.9325 0.0867 -0.007 179.9753 -179.8215 0.1608 -0.0059 179.9749 -179.8103 0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 14535 NPrTT= 76800 LenC2= 12316 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.48D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.00961 0.01466 0.01541 0.01766 0.01816 0.01916 0.01925 0.02033 0.02051 0.02120 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02169 0.02202 0.02250 0.02268 0.02297 0.02338 0.03497 0.05504 0.05610 0.07766 0.14995 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.20212 0.21839 0.22001 0.22002 0.22003 0.22145 0.23543 0.23666 0.24662 0.24995 0.24997 0.24999 0.25000 0.25000 0.25013 0.25042 0.25124 0.25288 0.25689 0.32200 0.33912 0.35031 0.35160 0.35187 0.35260 0.35264 0.35268 0.35273 0.35276 0.35282 0.35303 0.35391 0.37493 0.38000 0.39352 0.42272 0.42414 0.42518 0.42960 0.45726 0.46467 0.46474 0.46488 0.46502 0.46787 0.47666 0.48920 0.48960 0.50077 0.50850 0.51208 0.55014 0.63135 0.86794 0.91323 0.96764 0.97881 RFO step: Lambda=-1.07423704D-06. 1 2 3 0.00273439 0.00000294 0.00000000 0.00000144 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.59945 2.74321 2.60012 2.74320 2.73699 2.73791 2.32854 2.32851 2.35169 2.35151 2.60148 2.83485 2.83404 2.78851 2.68677 2.68483 2.78846 2.68672 2.68487 2.66043 2.06936 2.66034 2.06936 2.66369 2.06527 2.66373 2.06520 2.67664 2.06906 2.67659 2.06903 2.67513 2.06889 2.67512 2.06890 2.07044 2.07049 2.09954 2.09798 1.87478 2.36432 2.02292 1.89591 2.36303 2.02407 1.89608 2.05016 2.13455 2.09848 2.04936 2.13520 2.09861 2.13754 1.87894 2.26662 2.13717 1.87894 2.26698 2.10852 1.93192 2.24221 2.10832 1.93220 2.24209 2.09154 2.07642 2.11523 2.09162 2.07659 2.11497 2.08647 2.08706 2.10965 2.08627 2.08741 2.10950 2.09374 2.09339 2.09605 2.09352 2.09368 2.09599 2.09816 2.09021 2.09481 2.09815 2.09029 2.09474 2.09799 2.09264 2.09256 2.09820 2.09264 2.09235 0.63293 -2.51804 0.09162 -3.08230 0.63965 -2.50842 0.08436 -3.09053 3.13372 0.00508 3.13253 0.00371 -0.00005 -3.13549 -3.13273 0.01500 3.13573 0.00837 -0.01281 -3.14017 3.13443 0.00690 -0.01196 -3.13949 -3.12325 -0.01713 0.01651 3.12263 3.14140 0.00011 0.00160 -3.13970 -3.14024 -0.00043 -0.00052 3.13928 -3.11914 -0.01408 0.01903 3.12409 3.13929 -0.00139 0.00105 -3.13963 -3.13837 0.00067 -0.00030 3.13874 -0.00138 3.14142 3.13991 -0.00047 -0.00090 -3.14140 3.13975 -0.00074 -0.00077 3.14014 -3.14055 0.00036 -0.00059 3.13988 -3.13960 0.00088 0.00010 -3.14059 3.14048 -0.00020 0.00002 -3.14076 3.14051 -0.00027 0.00099 -3.14152 -3.13992 0.00077 0.00074 3.14152 -3.13973 0.00105 -0.00014 -0.00028 -0.00017 -0.00036 0.00013 0.00007 -0.00018 -0.00019 -0.00007 0.00012 -0.00001 -0.00016 -0.00014 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 -0.00006 -0.00002 -0.00005 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00007 -0.00007 -0.00005 -0.00013 0.00010 0.00003 -0.00007 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00003 0.00006 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00006 0.00008 -0.00004 0.00008 -0.00001 -0.00001 -0.00004 -0.00005 -0.00008 0.00005 -0.00009 0.00008 -0.00005 0.00003 -0.00006 0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 -0.00007 -0.00017 -0.00014 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00007 0.00006 0.00009 0.00005 0.00008 0.00004 0.00006 0.00008 0.00010 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00027 -0.00061 -0.00023 -0.00077 0.00037 0.00022 -0.00014 -0.00015 -0.00005 0.00027 -0.00001 -0.00031 -0.00022 0.00022 0.00001 -0.00001 -0.00003 0.00013 0.00012 0.00000 -0.00005 -0.00009 -0.00003 -0.00007 -0.00007 -0.00012 0.00002 -0.00009 -0.00003 -0.00007 -0.00004 -0.00010 -0.00002 -0.00008 -0.00002 -0.00003 -0.00004 -0.00003 0.00008 0.00002 -0.00107 0.00096 0.00011 -0.00072 0.00056 0.00016 0.00008 -0.00009 0.00001 0.00001 0.00013 -0.00014 -0.00012 -0.00012 0.00027 -0.00008 -0.00014 0.00023 0.00008 0.00012 -0.00016 0.00010 0.00023 -0.00027 -0.00003 -0.00012 0.00015 0.00006 -0.00026 0.00020 -0.00001 -0.00015 0.00017 0.00004 -0.00029 0.00025 -0.00003 0.00010 -0.00007 0.00000 0.00005 -0.00005 -0.00001 0.00011 -0.00010 0.00004 0.00003 -0.00007 0.00007 -0.00002 -0.00006 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-0.00010 -0.00013 -0.00027 0.00005 -0.00005 -0.00024 -0.00033 0.00019 0.00013 0.00026 0.00019 0.00018 0.00013 0.00026 0.00021 -0.00016 -0.00009 -0.00001 0.00006 -0.00019 -0.00014 -0.00010 -0.00005 2.59923 2.74253 2.59991 2.74236 2.73720 2.73799 2.32841 2.32837 2.35167 2.35175 2.60146 2.83456 2.83382 2.78870 2.68676 2.68481 2.78847 2.68680 2.68495 2.66042 2.06932 2.66026 2.06933 2.66363 2.06520 2.66362 2.06520 2.67655 2.06902 2.67652 2.06899 2.67503 2.06887 2.67504 2.06888 2.07040 2.07045 2.09945 2.09802 1.87482 2.36344 2.02373 1.89599 2.36246 2.02452 1.89620 2.05024 2.13448 2.09847 2.04938 2.13530 2.09850 2.13749 1.87885 2.26681 2.13716 1.87883 2.26713 2.10859 1.93210 2.24198 2.10844 1.93247 2.24176 2.09152 2.07632 2.11534 2.09167 2.07639 2.11512 2.08647 2.08696 2.10975 2.08630 2.08720 2.10968 2.09372 2.09348 2.09599 2.09352 2.09372 2.09594 2.09815 2.09032 2.09472 2.09818 2.09033 2.09468 2.09805 2.09263 2.09251 2.09821 2.09267 2.09231 0.63473 -2.51469 0.08986 -3.08340 0.64110 -2.50589 0.08348 -3.08997 3.13571 0.00369 3.13426 0.00388 0.00036 -3.13610 -3.13380 0.01292 3.13679 0.00573 -0.01060 3.14152 3.13488 0.00562 -0.01072 -3.13998 -3.12377 -0.01691 0.01596 3.12282 3.14138 -0.00004 0.00161 -3.13981 -3.14017 -0.00020 -0.00050 3.13948 -3.12007 -0.01342 0.01837 3.12502 3.13944 -0.00136 0.00093 -3.13987 -3.13854 0.00078 -0.00019 3.13913 -0.00150 3.14124 3.13991 -0.00054 -0.00093 -3.14151 3.13985 -0.00073 -0.00072 3.14004 -3.14067 0.00008 -0.00055 3.13983 -3.13984 0.00054 0.00029 -3.14046 3.14074 -0.00001 0.00019 -3.14064 3.14077 -0.00006 0.00083 3.14158 -3.13992 0.00082 0.00055 3.14138 -3.13983 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000058 0.008874 0.002733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465692e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 10 11 11 11 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 14 9 15 12 13 12 13 14 15 9 12 13 14 16 18 15 17 19 20 26 21 27 22 28 23 29 24 30 25 31 24 32 25 33 34 35 1.3756 1.4516 1.3759 1.4516 1.4484 1.4488 1.2322 1.2322 1.2445 1.2444 1.3766 1.5001 1.4997 1.4756 1.4218 1.4208 1.4756 1.4217 1.4208 1.4078 1.0951 1.4078 1.0951 1.4096 1.0929 1.4096 1.0929 1.4164 1.0949 1.4164 1.0949 1.4156 1.0948 1.4156 1.0948 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 9 12 1 1 9 2 2 8 14 14 16 15 15 17 3 3 4 3 3 5 1 1 6 2 2 7 10 10 20 11 11 21 10 10 22 11 11 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 15 13 9 12 12 8 13 13 16 18 18 17 19 19 4 8 8 5 9 9 6 10 10 7 11 11 20 26 26 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 24 32 32 25 33 33 22 34 34 23 35 35 120.2947 120.2056 107.4171 135.4656 115.905 108.6278 135.3915 115.9704 108.6373 117.4655 122.3006 120.2338 117.4199 122.338 120.2418 122.4719 107.6553 129.8677 122.451 107.6556 129.8885 120.8094 110.6909 128.469 120.798 110.707 128.4624 119.8361 118.97 121.1939 119.8413 118.9799 121.1788 119.546 119.5799 120.874 119.5343 119.5999 120.8657 119.9626 119.9426 120.0948 119.9497 119.9589 120.0914 120.2156 119.7605 120.0239 120.2149 119.7651 120.02 120.2058 119.8992 119.895 120.2181 119.8993 119.8827 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 8 8 15 15 9 9 13 13 12 12 1 1 12 12 1 1 9 9 2 2 8 8 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 15 15 19 19 15 15 17 17 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 16 16 30 30 17 17 31 31 18 18 32 32 19 19 33 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 14 14 9 9 15 15 12 12 13 13 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 9 12 6 10 8 13 7 11 4 8 5 9 2 13 2 13 3 4 3 4 3 5 3 5 1 6 1 6 20 26 20 26 22 28 22 28 2 7 2 7 21 27 21 27 23 29 23 29 24 30 24 30 25 31 25 31 24 32 24 32 25 33 25 33 22 34 22 34 23 35 23 35 20 34 20 34 21 35 21 36.2643 -144.2731 5.2496 -176.603 36.6494 -143.7216 4.8338 -177.0743 179.5491 0.2911 179.4805 0.2128 -0.0026 -179.6505 -179.4924 0.8597 179.6638 0.4795 -0.734 180.0817 179.5898 0.3953 -0.6852 -179.8797 -178.9491 -0.9815 0.9461 178.9137 179.9891 0.006 0.0916 -179.8915 -179.9223 -0.0247 -0.0299 179.8677 -178.7134 -0.8066 1.0902 178.997 179.8679 -0.0794 0.06 -179.8873 -179.8152 0.0383 -0.017 179.8365 -0.079 179.9902 179.9036 -0.0272 -0.0517 -179.9888 179.8944 -0.0426 -0.0439 179.9167 -179.9401 0.0205 -0.034 179.902 -179.8856 0.0504 0.0055 -179.9423 179.9362 -0.0117 0.0009 -179.9526 179.9379 -0.0156 0.0565 180.0044 -179.904 0.0439 0.0424 179.9959 -179.8934 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,8,9,14,15,12,13,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:35OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;;;s3s4s8;s3s5s9;s1s6s10;s2s7s11;s10;s11;s10;s11;s16;s17;s18;s19;s20s22;s21s23;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.026818 0.000000 3.581968 3.567268 0.000000 2.942440 4.722690 2.304880 0.000000 4.750354 2.951020 2.305163 4.543253 0.000000 2.319958 3.001404 4.475926 4.412185 5.006296 0.000000 3.000522 2.319858 4.470722 4.984112 4.423169 4.192725 0.000000 1.381866 2.412362 2.262196 2.393060 3.428232 2.690841 2.963489 0.000000 2.444960 1.359166 2.262846 3.429813 2.391854 2.979865 2.690928 1.328199 0.000000 2.333574 4.429039 5.786044 4.901275 6.741371 2.380099 4.363271 3.605419 4.389164 0.000000 4.420730 2.353493 5.792852 6.723736 4.934047 4.354947 2.380036 4.370012 3.605472 5.039561 0.000000 2.496046 3.590267 1.360960 1.216900 3.411094 3.791041 4.122574 1.458517 2.257979 4.689479 5.693312 0.000000 3.615519 2.490212 1.361248 3.411102 1.216931 4.138497 3.794210 2.256459 1.457888 5.703633 4.706094 2.235118 0.000000 1.375512 3.222028 4.460102 3.945206 5.334908 1.239661 3.678686 2.332246 3.035188 1.454058 4.390089 3.495765 4.308825 0.000000 3.198232 1.373615 4.433890 5.287694 3.949151 3.667385 1.221948 2.988664 2.306396 4.387309 1.486358 4.267533 3.482391 3.515975 0.000000 3.573484 4.998091 6.919293 6.238661 7.576352 2.907567 5.038377 4.737148 5.276925 1.395006 5.130775 5.931207 6.653717 2.467524 4.874966 0.000000 4.949009 3.567601 6.891855 7.517858 6.246193 5.003619 2.875903 5.224797 4.709891 5.102470 1.379138 6.606200 5.918416 4.837837 2.467599 4.976380 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5.649942 6.079564 7.002741 2.476720 5.016305 0.000000 5.587276 3.721771 7.226291 8.019939 6.347382 4.555902 2.918565 5.591712 4.909995 5.651993 1.421749 7.000100 6.075007 5.021824 2.476075 5.748098 0.000000 2.752281 5.688573 6.282683 4.861466 7.620042 3.712842 4.371377 4.120626 5.216195 1.420751 6.351222 4.921361 6.448282 2.537032 5.246813 2.464596 6.573551 0.000000 5.691813 2.753475 6.285586 7.622937 4.863814 4.377716 3.713065 5.218327 4.122691 6.352279 1.420774 6.451140 4.923530 5.250465 2.537484 6.573324 2.464690 7.457521 0.000000 4.855883 6.927694 8.452874 7.338558 9.365484 4.326014 5.652184 6.138462 6.910844 2.448501 6.833188 7.217020 8.314508 3.776129 6.252875 1.407837 6.728931 2.837604 7.821603 0.000000 6.932391 4.856078 8.449532 9.364080 7.333559 5.664050 4.324818 6.911625 6.138316 6.837885 2.448500 8.313254 7.213398 6.260517 3.775666 6.732553 1.407790 7.823954 2.837843 7.630791 0.000000 4.161769 7.012650 7.661113 6.098189 9.024839 4.893897 5.513210 5.529018 6.611965 2.445507 7.422023 6.276355 7.855583 3.814924 6.439110 2.831748 7.444474 1.409566 8.576080 2.455151 8.606253 0.000000 7.017063 4.162959 7.664070 9.028429 6.099898 5.522451 4.893679 6.614695 5.531209 7.425511 2.445396 7.858916 6.278298 6.445043 3.815119 7.447307 2.831684 8.577917 1.409584 8.606707 2.455277 9.598971 0.000000 5.031335 7.549951 8.641191 7.230242 9.811840 5.140706 6.067321 6.396376 7.348013 2.822615 7.634167 7.301428 8.688063 4.297310 6.874121 2.445417 7.514682 2.449335 8.738250 1.416415 8.520634 1.415617 9.613714 0.000000 7.554879 5.031937 8.640972 9.813219 7.228190 6.078896 5.139789 7.349952 6.397388 7.639175 2.822375 8.689280 7.300419 6.881688 4.297007 7.519204 2.445196 8.741047 2.449339 8.522187 1.416391 9.614295 1.415613 9.517423 0.000000 4.078105 5.317121 7.331110 6.751982 7.853284 2.594269 4.586642 5.067296 5.521426 2.174581 5.204886 6.326198 6.934891 2.656074 4.792349 1.095059 5.344543 3.448542 5.964344 2.185892 6.197794 3.926600 6.737836 3.446386 6.843064 0.000000 5.320050 4.077417 7.323857 7.847609 6.744197 4.595355 2.592706 5.519806 5.065199 5.206174 2.174665 6.929872 6.319506 4.797400 2.655247 5.343142 1.095059 5.963788 3.448681 6.192215 2.185692 6.733610 3.926540 6.836606 3.446114 5.123963 0.000000 2.374081 5.520981 5.595775 4.026512 7.123858 4.009097 4.285903 3.633122 4.842758 2.178514 6.483428 4.204861 5.924892 2.764734 5.219303 3.450960 6.824992 1.092895 7.587766 3.930425 8.155233 2.182276 8.801772 3.445103 9.053336 4.343118 6.220513 0.000000 5.523813 2.376207 5.602417 7.129188 4.033915 4.289531 4.010117 4.845907 3.636788 6.483537 2.178718 5.930190 4.210915 5.221461 2.765830 6.823947 3.451121 7.587342 1.092855 8.152715 3.930626 8.799973 2.182170 9.050714 3.445013 6.219794 4.343392 7.630644 0.000000 5.837952 7.640662 9.388094 8.357094 10.174312 4.995464 6.421782 7.071410 7.748389 3.441820 7.314508 8.195865 9.171480 4.648200 6.921820 2.172458 7.101380 3.932496 8.227614 1.094899 7.838272 3.446992 8.868136 2.181814 8.691561 2.521535 6.615073 5.025324 8.618195 0.000000 7.645781 5.838012 9.383225 10.171790 8.350476 6.434726 4.994127 7.748904 7.070836 7.320439 3.441897 9.169219 8.190972 6.930484 4.647691 7.106436 2.172576 8.230929 3.932718 7.839419 1.094882 8.868452 3.447037 8.690788 2.181741 6.622318 2.521502 8.621554 5.025507 7.961600 0.000000 4.795321 7.777494 8.095543 6.349241 9.614018 5.851351 6.204725 6.116522 7.272231 3.438317 8.269722 6.684873 8.424814 4.704457 7.218767 3.926550 8.271189 2.171983 9.467322 3.446554 9.461393 1.094811 10.519990 2.180262 10.519335 5.021409 7.494673 2.513856 9.681486 4.350663 9.688456 0.000000 7.782217 4.796979 8.101141 9.619822 6.353809 6.213646 5.851422 7.275944 6.119725 8.273682 3.438282 8.430137 6.689151 7.224798 4.704914 8.274879 3.926489 9.469719 2.172051 9.463102 3.446611 10.520904 1.094815 10.519983 2.180218 7.499714 5.021351 9.683618 2.513794 9.689622 4.350589 11.461420 0.000000 6.097501 8.624524 9.689389 8.190014 10.896674 6.216672 7.063070 7.467631 8.433362 3.918241 8.606433 8.329398 9.768138 5.392853 7.899053 3.436935 8.383956 3.440112 9.727986 2.180313 9.323986 2.179549 10.545149 1.095627 10.363157 4.353226 7.658964 4.349856 10.084371 2.511578 9.399534 2.509493 11.461331 0.000000 8.630016 6.098184 9.689512 10.898666 8.188023 7.075628 6.215737 8.435704 7.468855 8.612722 3.918032 9.769836 8.328604 7.907587 5.392578 8.390245 3.436787 9.731877 3.440063 9.327435 2.180316 10.546986 2.179437 10.364742 1.095657 7.667418 4.353014 10.087795 4.349660 9.402460 2.511504 11.461768 2.509236 11.164307 0.000000 0.2366629 0.1804841 0.1095474 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= 254 254 255 255 256 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 76800 LenC2= 12089 LenP2D= 37888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.02D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 257 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1216.41416224855 -1215.90016002711 0.514002221439 -1216.59418751943 -0.694027492319 -1216.90934339262 -0.315155873193 -1216.92332835098 -0.013984958364 -1216.93707316217 -0.013744811184 -1216.93892093129 -0.001847769126 -1216.93920824574 -0.000287314445 -1216.93928642759 -0.000078181853 -1216.93930102581 -0.000014598221 -1216.93933424008 -0.000033214270 -1216.93933833404 -0.000004093959 -1216.93933493621 0.000003397833 -1216.93934082488 -0.000005888668 -1216.93934103541 -0.000000210537 -1216.93934104061 -0.000000005195 -1216.93934104127 -0.000000000660 -1216.93934104128 -0.000000000015 -1216.93934104129 -0.000000000006 -1216.93934104 19 1.213440615317e+03 -7.021297995734e+03 2.502719953537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38009703e-01 -2.84176073e+00 -2.98146419e-02 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003672851 0.031228885 -0.020355685 0.009038176 0.021482286 0.021239429 0.002711257 0.072753008 0.000008848 -0.026593242 0.021039352 -0.005688025 0.027875665 0.019307216 0.005645234 0.012388019 0.008984508 0.009458068 -0.023489784 0.016804199 -0.028579393 -0.022654794 -0.017556809 -0.010836653 0.007673282 -0.010700578 0.009889639 -0.001273824 0.003981655 -0.006353955 -0.020585963 0.035560157 -0.000423961 -0.030034906 -0.028894807 -0.008785683 0.028149759 -0.029148126 0.008738397 -0.007560208 -0.031030585 0.026984219 0.028508753 -0.055363937 -0.006176060 0.006968319 -0.010740632 0.012372535 -0.006130777 -0.022353621 -0.014473354 -0.011691522 0.006679401 -0.013678627 0.022072875 0.001761802 0.020102595 0.003334396 -0.008094607 0.005789865 -0.003859673 -0.010381176 -0.006610081 -0.007393487 0.003066399 -0.006040211 0.009996824 0.002071059 0.007829644 -0.008560573 -0.009354829 -0.003558446 0.007694561 -0.009961410 0.003518456 0.004748291 0.002692740 0.003571981 -0.004682109 0.003396610 -0.003762492 0.003119745 0.005433001 -0.000890354 -0.003049525 0.005852060 0.000932378 0.001194849 -0.005254577 0.002694815 -0.001355074 -0.005358939 -0.002560829 -0.004515474 0.001401084 -0.003756730 0.004762870 0.000727443 0.003781354 -0.004147543 -0.004913222 -0.001485921 0.003667984 -0.005115010 0.001459004 0.072753008 0.016274506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.98606095865 -1216.98614253053 -0.000081571882 -1216.98612615354 0.000016376999 -1216.98614551876 -0.000019365229 -1216.98638881156 -0.000243292799 -1216.98639316106 -0.000004349496 -1216.98638720109 0.000005959972 -1216.98639451581 -0.000007314728 -1216.98639498475 -0.000000468934 -1216.98639498700 -0.000000002256 -1216.98639498720 -0.000000000201 -1216.98639498733 -0.000000000122 -1216.98639498732 0.000000000010 -1216.98639499 13 1.211462989932e+03 -6.918832702218e+03 2.453222334333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.02419 -0.04501 -0.02642 0.06087 0.05843 -0.03485 -0.00332 -0.00340 0.06532 -0.05851 0.01971 -0.03990 0.05940 0.01321 -0.02352 -0.01749 -0.02218 0.00158 0.00116 -0.00039 -0.00260 -0.00529 -0.00566 -0.00520 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13233 0.85928 0.94801 0.89990 1.17852 1.05118 1.20723 0.35611 0.21165 0.41033 1.13234 0.85928 0.94803 0.90011 1.19463 1.03530 1.20676 0.36890 0.19925 0.41004 1.13254 0.85907 0.96882 0.89192 0.98086 1.16485 1.23728 0.15139 0.35423 0.46770 1.13259 0.85904 0.98868 0.84867 1.09635 1.28105 0.97993 0.22924 0.38131 0.33846 1.13259 0.85904 0.98870 0.84860 1.08505 1.29221 0.98008 0.21709 0.39329 0.33856 1.13253 0.85911 0.97697 0.86482 1.09225 1.23585 1.04873 0.27459 0.40684 0.30700 1.13253 0.85911 0.97691 0.86479 1.07919 1.24857 1.04925 0.27067 0.41036 0.30755 1.17431 0.81407 0.76385 0.29930 0.87335 0.84027 0.85418 0.04341 -0.03517 0.20546 1.17431 0.81407 0.76372 0.29920 0.88261 0.83082 0.85467 0.04383 -0.03514 0.20582 1.17432 0.81393 0.75299 0.46736 0.86522 0.88873 0.86835 -0.03549 -0.06664 0.01691 1.17432 0.81393 0.75297 0.46740 0.86570 0.88784 0.86873 -0.03110 -0.06966 0.01603 1.17459 0.81393 0.80189 0.27508 0.83038 0.87732 0.74538 0.03817 0.15217 0.15803 1.17459 0.81393 0.80191 0.27522 0.83829 0.86937 0.74532 0.03740 0.15276 0.15804 1.17468 0.81372 0.81027 0.26085 0.87705 0.78414 0.76578 0.07574 0.13398 0.12948 1.17468 0.81372 0.81030 0.26075 0.86734 0.79447 0.76524 0.07911 0.13004 0.12955 1.17441 0.81401 0.75651 0.56070 0.89248 0.87668 0.83314 0.14887 0.07350 0.19727 1.17441 0.81401 0.75651 0.56060 0.88758 0.88125 0.83346 0.15884 0.06357 0.19698 1.17441 0.81399 0.75734 0.57430 0.86001 0.92200 0.81818 0.06102 0.17642 0.16437 1.17441 0.81399 0.75732 0.57420 0.85337 0.92791 0.81889 0.06843 0.16860 0.16495 1.17441 0.81415 0.75589 0.52961 0.86652 0.90855 0.83291 0.02926 0.16378 0.14671 1.17441 0.81415 0.75588 0.52959 0.86171 0.91284 0.83346 0.03619 0.15646 0.14721 1.17441 0.81413 0.75633 0.52437 0.88531 0.88127 0.83986 0.13897 0.00857 0.19239 1.17441 0.81413 0.75633 0.52429 0.88152 0.88472 0.84017 0.15182 -0.00349 0.19164 1.17446 0.81413 0.76156 0.53116 0.88192 0.89193 0.81414 0.14398 0.08950 0.11292 1.17446 0.81413 0.76156 0.53106 0.87425 0.89924 0.81448 0.13989 0.09459 0.11196 0.51071 0.22069 0.51070 0.22070 0.51059 0.20865 0.51061 0.20867 0.51461 0.24631 0.51461 0.24625 0.51429 0.24577 0.51429 0.24579 0.51461 0.24650 0.51461 0.24653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.254526 -0.254635 -0.208657 -0.135330 -0.135202 -0.198673 -0.198934 0.166959 0.166097 0.254317 0.253837 0.133062 0.133158 0.174312 0.174790 -0.327563 -0.327209 -0.322031 -0.322085 -0.221786 -0.221909 -0.215617 -0.215552 -0.215700 -0.215620 0.268596 0.268600 0.280763 0.280721 0.239079 0.239137 0.239937 0.239919 0.238885 0.238860 0.00000 -1.17167948e-01 -3.36119994e+00 -3.76658723e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2978 -8.5433 -0.0096 8.5485 -116.9384 -149.5371 -140.8226 -1.1459 5.1560 -0.0947 18.8277 -13.7711 -5.0566 -1.1459 5.1560 -0.0947 -12.9427 -167.1468 -0.3874 4.1544 -136.8155 -0.2511 1.2185 19.6893 -0.1978 1.5030 -6217.8277 -5364.0285 -553.5078 29.2586 315.7654 2.3616 9.8136 -13.2239 -0.7928 -1794.0266 -1220.8297 -874.5689 -16.8012 -92.1936 11.9953 0 -1216.986395 5.775E-9 1.075E-4 13.9979052,-10.2384495,-3.7594557,-0.851948,3.8333687,-0.0704025 C01 [X(C18H10O7)] -0.1171679 -3.3611999 -0.0037666 @ 0.000184644 -0.000219205 0.000100290 -0.000178392 -0.000212845 -0.000146848 0.000055979 0.000135104 -0.000023959 0.000181538 -0.000063605 -0.000100855 -0.000188466 -0.000061186 0.000080964 -0.000023671 -0.000035364 -0.000080544 -0.000110015 -0.000079760 -0.000041045 -0.000189252 0.000128594 -0.000163586 0.000140165 0.000001446 0.000133566 0.000008007 -0.000039435 0.000002301 -0.000042623 -0.000009079 -0.000002390 -0.000236856 -0.000167777 0.000347839 0.000212023 -0.000127755 -0.000241537 -0.000015699 0.000341922 -0.000030990 0.000207718 0.000455609 0.000185050 -0.000032490 -0.000006914 -0.000002730 0.000049762 -0.000061361 0.000000543 -0.000014588 -0.000022619 -0.000000593 0.000056870 -0.000067902 0.000008956 -0.000011673 0.000007665 -0.000010501 -0.000015642 0.000035675 0.000005263 0.000030517 -0.000004880 0.000012464 -0.000052852 -0.000001048 -0.000030716 0.000033960 0.000034747 0.000009600 -0.000016247 0.000009837 -0.000006508 -0.000006601 0.000007866 -0.000019143 -0.000001212 0.000017397 0.000018230 0.000002040 -0.000026280 0.000018415 -0.000016393 -0.000002062 -0.000009725 -0.000007741 0.000012996 -0.000019351 0.000004335 0.000014127 0.000010107 0.000001155 -0.000014536 0.000015111 -0.000006465 -0.000015085 -0.000012886 0.000008921 0.000016607 0.000004630 -0.000010755 0.000019105 -0.000009421 328.1883999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,8,9,14,15,12,13,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:35OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;;;s3s4s8;s3s5s9;s1s6s10;s2s7s11;s10;s11;s10;s11;s16;s17;s18;s19;s20s22;s21s23;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000008632 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H10O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.1883999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,8,9,14,15,12,13,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:35OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;;;s3s4s8;s3s5s9;s1s6s10;s2s7s11;s10;s11;s10;s11;s16;s17;s18;s19;s20s22;s21s23;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13023.inp" -scrdir="/scratch/" chk=000008632-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 000008632 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000462 0.000109 0.037691 0.014245 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.080681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.1609868871 270 640 270 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,8,9,14,15,12,13,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:35OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;;;s3s4s8;s3s5s9;s1s6s10;s2s7s11;s10;s11;s10;s11;s16;s17;s18;s19;s20s22;s21s23;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.336746 0.000000 3.647553 3.648519 0.000000 2.905646 4.889157 2.352105 0.000000 4.888941 2.907100 2.352295 4.632063 0.000000 2.346589 2.952088 4.891806 4.842903 5.276723 0.000000 2.951727 2.346377 4.885607 5.270407 4.837955 3.086490 0.000000 1.375571 2.546629 2.380351 2.477612 3.537539 2.787387 3.012912 0.000000 2.546976 1.375926 2.380397 3.537682 2.477411 3.016020 2.785228 1.376647 0.000000 2.407988 4.825801 6.017691 5.018414 7.031980 2.451707 3.767069 3.701644 4.574069 0.000000 4.828513 2.408198 6.016205 7.031207 5.016169 3.773454 2.451532 4.574407 3.701754 5.355022 0.000000 2.438370 3.706862 1.448353 1.232209 3.512017 4.119924 4.371524 1.500136 2.337705 4.791463 5.930545 0.000000 3.706420 2.439165 1.448842 3.512219 1.232192 4.377063 4.114652 2.337490 1.499709 5.931111 4.789604 2.335187 0.000000 1.451643 3.462765 4.774612 4.219626 5.612179 1.244460 2.959898 2.452358 3.177207 1.475616 4.397778 3.711262 4.545355 0.000000 3.463737 1.451642 4.771859 5.609632 4.217022 2.962191 1.244365 3.176117 2.451567 4.394509 1.475589 4.543186 3.708497 3.316658 0.000000 3.722033 5.583806 7.230819 6.352977 8.022920 2.919746 4.546518 4.910961 5.592062 1.421776 5.649942 6.079564 7.002741 2.476720 5.016304 0.000000 5.587276 3.721771 7.226291 8.019939 6.347381 4.555901 2.918565 5.591712 4.909994 5.651994 1.421749 7.000100 6.075006 5.021824 2.476075 5.748098 0.000000 2.752282 5.688574 6.282683 4.861466 7.620042 3.712842 4.371376 4.120625 5.216195 1.420751 6.351222 4.921362 6.448282 2.537032 5.246812 2.464596 6.573551 0.000000 5.691813 2.753475 6.285586 7.622937 4.863814 4.377716 3.713066 5.218327 4.122690 6.352279 1.420774 6.451140 4.923530 5.250465 2.537485 6.573324 2.464690 7.457521 0.000000 4.855883 6.927695 8.452874 7.338558 9.365484 4.326014 5.652184 6.138462 6.910844 2.448502 6.833189 7.217021 8.314508 3.776130 6.252875 1.407838 6.728932 2.837604 7.821603 0.000000 6.932391 4.856078 8.449533 9.364080 7.333559 5.664050 4.324818 6.911625 6.138316 6.837885 2.448500 8.313254 7.213397 6.260517 3.775666 6.732552 1.407790 7.823953 2.837844 7.630791 0.000000 4.161769 7.012650 7.661113 6.098188 9.024838 4.893896 5.513210 5.529018 6.611965 2.445507 7.422023 6.276355 7.855583 3.814924 6.439109 2.831748 7.444474 1.409566 8.576079 2.455151 8.606253 0.000000 7.017063 4.162959 7.664070 9.028429 6.099897 5.522451 4.893679 6.614695 5.531208 7.425512 2.445396 7.858916 6.278297 6.445043 3.815119 7.447307 2.831684 8.577917 1.409584 8.606708 2.455278 9.598971 0.000000 5.031335 7.549951 8.641191 7.230241 9.811839 5.140705 6.067320 6.396375 7.348013 2.822614 7.634166 7.301428 8.688063 4.297310 6.874120 2.445417 7.514682 2.449335 8.738249 1.416414 8.520633 1.415618 9.613714 0.000000 7.554878 5.031937 8.640972 9.813219 7.228190 6.078896 5.139788 7.349952 6.397387 7.639175 2.822375 8.689280 7.300418 6.881687 4.297006 7.519204 2.445195 8.741047 2.449338 8.522187 1.416391 9.614294 1.415613 9.517422 0.000000 4.078105 5.317122 7.331111 6.751982 7.853284 2.594269 4.586641 5.067296 5.521426 2.174581 5.204886 6.326199 6.934891 2.656075 4.792348 1.095058 5.344544 3.448541 5.964344 2.185892 6.197794 3.926600 6.737837 3.446385 6.843064 0.000000 5.320050 4.077417 7.323857 7.847609 6.744196 4.595355 2.592706 5.519806 5.065198 5.206175 2.174665 6.929872 6.319505 4.797400 2.655246 5.343142 1.095059 5.963788 3.448680 6.192216 2.185691 6.733610 3.926540 6.836607 3.446114 5.123964 0.000000 2.374081 5.520982 5.595775 4.026512 7.123857 4.009097 4.285902 3.633121 4.842758 2.178514 6.483428 4.204861 5.924892 2.764733 5.219302 3.450959 6.824992 1.092895 7.587766 3.930425 8.155233 2.182275 8.801772 3.445103 9.053336 4.343117 6.220513 0.000000 5.523812 2.376207 5.602418 7.129187 4.033914 4.289531 4.010117 4.845907 3.636787 6.483538 2.178719 5.930190 4.210914 5.221461 2.765830 6.823947 3.451122 7.587342 1.092856 8.152716 3.930627 8.799973 2.182170 9.050714 3.445014 6.219795 4.343392 7.630643 0.000000 5.837952 7.640662 9.388095 8.357095 10.174312 4.995465 6.421781 7.071410 7.748389 3.441820 7.314508 8.195866 9.171479 4.648200 6.921820 2.172458 7.101381 3.932496 8.227614 1.094899 7.838271 3.446992 8.868137 2.181813 8.691561 2.521535 6.615074 5.025324 8.618196 0.000000 7.645781 5.838012 9.383226 10.171790 8.350476 6.434726 4.994127 7.748904 7.070836 7.320440 3.441897 9.169219 8.190972 6.930484 4.647691 7.106435 2.172576 8.230928 3.932718 7.839420 1.094881 8.868451 3.447037 8.690788 2.181740 6.622317 2.521502 8.621554 5.025508 7.961600 0.000000 4.795321 7.777495 8.095543 6.349241 9.614018 5.851352 6.204725 6.116521 7.272232 3.438317 8.269722 6.684873 8.424814 4.704457 7.218767 3.926551 8.271189 2.171983 9.467323 3.446554 9.461393 1.094812 10.519991 2.180262 10.519335 5.021409 7.494674 2.513856 9.681486 4.350663 9.688456 0.000000 7.782216 4.796979 8.101141 9.619822 6.353809 6.213646 5.851422 7.275944 6.119724 8.273683 3.438282 8.430137 6.689150 7.224798 4.704914 8.274878 3.926489 9.469719 2.172051 9.463102 3.446611 10.520904 1.094815 10.519983 2.180218 7.499714 5.021351 9.683617 2.513794 9.689622 4.350589 11.461420 0.000000 6.097501 8.624524 9.689390 8.190014 10.896674 6.216673 7.063070 7.467631 8.433363 3.918242 8.606434 8.329398 9.768138 5.392854 7.899053 3.436936 8.383956 3.440113 9.727986 2.180313 9.323986 2.179549 10.545150 1.095628 10.363157 4.353226 7.658965 4.349856 10.084372 2.511578 9.399534 2.509494 11.461331 0.000000 8.630016 6.098184 9.689512 10.898666 8.188023 7.075628 6.215737 8.435704 7.468855 8.612723 3.918032 9.769836 8.328603 7.907587 5.392578 8.390245 3.436787 9.731876 3.440063 9.327435 2.180317 10.546986 2.179437 10.364742 1.095658 7.667419 4.353014 10.087795 4.349661 9.402460 2.511504 11.461769 2.509237 11.164308 0.000000 C18H10O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,8,9,14,15,12,13,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:35OOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;;;s3s4s8;s3s5s9;s1s6s10;s2s7s11;s10;s11;s10;s11;s16;s17;s18;s19;s20s22;s21s23;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2366629 0.1804841 0.1095474 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= 14535 NPrTT= 76800 LenC2= 12089 LenP2D= 37888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.02D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 257 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1216.48269232737 -1215.94972754490 0.532964782476 -1216.61630372407 -0.666576179176 -1216.95282944779 -0.336525723716 -1216.97074956732 -0.017920119527 -1216.98509895562 -0.014349388299 -1216.98589599955 -0.000797043939 -1216.98610796998 -0.000211970427 -1216.98613033004 -0.000022360060 -1216.98613773117 -0.000007401129 -1216.98638719029 -0.000249459121 -1216.98639127893 -0.000004088642 -1216.98638521952 0.000006059416 -1216.98639326905 -0.000008049533 -1216.98639386304 -0.000000593996 -1216.98639387752 -0.000000014480 -1216.98639387834 -0.000000000813 -1216.98639387845 -0.000000000113 -1216.98639387848 -0.000000000030 -1216.98639388 19 1.211462969936e+03 -6.918832587086e+03 2.453222236385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241000 IEndB= 241000 NGot= 402653184 MDV= 402501995 LenX= 402501995 LenY= 402428654 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.43D+02 1.76D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 8.90D+02 9.14D+00. 105 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.56D+00 1.66D-01. 105 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D-03 4.97D-03. 95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.51D-07 8.67D-05. 25 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 6.85D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.20D-14 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 543 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.817 0.014 259.505 41.596 0.114 127.896 658.684 0.075 466.261 149.229 0.371 265.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4805.400S 2017-04-17T06:56:57.000+02:00 -18.85539 -18.85527 -18.83961 -18.80583 -18.80582 -18.79808 -18.79807 -10.06876 -10.06874 -10.06660 -10.06655 -10.02936 -10.02892 -9.95267 -9.95266 -9.93895 -9.93894 -9.93813 -9.93811 -9.93720 -9.93717 -9.93451 -9.93450 -9.93358 -9.93357 -1.06621 -1.05016 -1.04987 -1.01136 -0.98358 -0.98037 -0.97271 -0.81125 -0.80959 -0.78551 -0.73296 -0.72350 -0.70501 -0.70450 -0.67840 -0.63665 -0.62146 -0.58737 -0.58252 -0.56958 -0.56519 -0.55907 -0.52556 -0.50886 -0.50086 -0.46793 -0.46505 -0.46335 -0.44478 -0.43743 -0.43449 -0.42855 -0.42531 -0.42157 -0.41606 -0.41539 -0.41254 -0.40371 -0.40196 -0.40174 -0.39116 -0.38026 -0.37029 -0.36505 -0.35575 -0.35082 -0.34191 -0.34187 -0.33648 -0.32789 -0.32701 -0.32189 -0.29868 -0.27984 -0.27258 -0.26723 -0.26322 -0.25859 -0.25714 -0.25521 -0.25513 -0.24869 -0.15191 -0.12012 -0.11001 -0.06447 -0.06379 -0.04040 -0.02343 -0.02271 0.00457 0.02548 0.04340 0.05551 0.08284 0.08334 0.08488 0.08599 0.10829 0.11072 0.11077 0.11424 0.11797 0.12648 0.13320 0.13518 0.14265 0.14599 0.15633 0.16584 0.16837 0.18321 0.18844 0.19648 0.19743 0.20308 0.22024 0.22070 0.22897 0.23546 0.24361 0.25038 0.25222 0.25371 0.25862 0.26370 0.26484 0.27947 0.28037 0.29491 0.30343 0.30426 0.31037 0.31272 0.31800 0.31945 0.32594 0.33262 0.33813 0.34190 0.34424 0.34564 0.34904 0.35996 0.36177 0.36377 0.36622 0.36793 0.37366 0.37836 0.38293 0.38414 0.38986 0.39406 0.39902 0.40602 0.41091 0.42056 0.42443 0.43447 0.43661 0.44544 0.45356 0.46424 0.46910 0.47564 0.48703 0.49151 0.49426 0.50408 0.52311 0.52952 0.56987 0.57140 0.58182 0.58994 0.59824 0.60048 0.60240 0.62908 0.63012 0.63850 0.64557 0.66356 0.67508 0.68404 0.69310 0.70324 0.71609 0.72340 0.74920 0.75014 0.76741 0.77690 0.78041 0.80627 0.80723 0.84249 0.85212 0.85455 0.86884 0.87606 0.88440 0.88910 0.90134 0.91116 0.91984 0.93128 0.93170 0.94323 0.95083 0.96194 0.98472 1.00475 1.01349 1.02161 1.02693 1.03633 1.09236 1.10198 1.11240 1.11259 1.12002 1.15450 1.16503 1.22520 1.23609 1.25881 1.26738 1.31195 1.31868 1.46895 1.47163 1.58818 1.63075 1.67369 1.71464 1.72236 1.78205 1.80356 22.22070 22.27211 22.27710 22.43805 22.45162 22.45598 22.46210 22.52615 22.52737 22.55671 22.56784 22.62247 22.63991 22.64391 22.65204 22.66166 22.74483 22.74572 41.46126 41.47659 41.49429 41.52612 41.52969 41.53052 41.54625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.254533 -0.254639 -0.208662 -0.135331 -0.135201 -0.198705 -0.198934 0.166971 0.166095 0.254293 0.253882 0.133073 0.133165 0.174372 0.174735 -0.327509 -0.327264 -0.322117 -0.322031 -0.221792 -0.221888 -0.215596 -0.215574 -0.215701 -0.215621 0.268589 0.268618 0.280793 0.280698 0.239086 0.239122 0.239929 0.239927 0.238893 0.238857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O C C C C C C C C C C C C C C C C C C -0.254533 -0.254639 -0.208662 -0.135331 -0.135201 -0.198705 -0.198934 0.166971 0.166095 0.254293 0.253882 0.133073 0.133165 0.174372 0.174735 -0.058920 -0.058646 -0.041324 -0.041333 0.017294 0.017234 0.024333 0.024354 0.023192 0.023236 0.00000 1.98585626e-03 -3.36322355e+00 -1.65628774e-03 2.99816631e+02 1.37861638e-02 2.59505276e+02 4.15963841e+01 1.14153598e-01 1.27896050e+02 -5.7648 0.0006 0.0006 0.0008 2.2619 2.4889 20.2708 26.7403 33.2649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2558 26.7309 33.2182 42.6477 49.0285 63.1006 96.4539 107.1206 111.1302 150.6754 157.7850 164.2268 173.2518 195.4608 227.3288 267.5378 293.9334 320.7203 341.7010 392.8688 400.8206 401.0024 432.5924 433.3278 442.4433 448.0280 503.4172 546.4963 589.8873 612.1324 612.5727 622.2533 646.2146 662.1198 669.7038 682.5545 690.5974 692.3796 696.5040 697.9385 730.4309 764.9002 765.9567 794.1281 795.6677 814.7027 862.7733 863.6185 912.0841 958.2232 958.3906 960.1417 989.7970 989.8659 997.1374 997.4766 1012.9491 1013.0273 1025.5516 1027.0356 1047.9111 1051.8828 1089.3997 1089.9592 1176.0376 1177.3458 1178.4695 1189.2612 1191.5365 1201.7975 1237.0953 1298.9485 1320.8112 1321.3253 1392.5684 1392.8811 1439.9018 1440.0000 1477.2477 1477.8032 1585.1141 1585.3046 1609.8820 1610.6078 1632.0052 1661.0049 1669.5898 1691.8238 1756.5343 3136.1697 3136.2716 3148.1827 3148.2464 3159.3543 3159.4299 3170.7713 3170.9025 3185.9859 3186.3055 6.4385 4.9021 4.3742 6.5355 7.8438 7.7605 11.6274 7.5382 8.9810 6.7884 8.6640 8.0148 8.9265 8.8230 7.1569 10.0744 8.7675 10.5457 12.2482 12.3338 2.8066 2.8089 3.8358 4.0943 8.6533 7.9523 10.9312 11.4639 13.9992 6.5156 6.4632 11.4950 9.3012 5.3918 5.7041 7.8114 7.1254 8.4530 1.7801 1.7752 10.6106 13.7285 10.3911 2.0460 2.0767 10.7595 1.2472 1.2456 9.1187 1.4127 1.5931 5.1234 6.2316 6.2217 1.3914 1.3908 1.3412 1.3407 2.2581 2.1379 9.1078 10.1377 1.5855 1.6014 1.3760 1.0588 1.2630 1.1512 9.8907 1.9020 4.1922 6.9657 1.3088 1.3315 9.6800 9.7694 2.2548 2.2566 2.2329 2.2462 6.1825 6.1611 6.0820 5.9685 11.7385 12.5683 12.6137 13.1683 13.0228 1.0861 1.0860 1.0893 1.0893 1.0942 1.0942 1.0989 1.0990 1.0974 1.0973 0.0016 0.0021 0.0028 0.0070 0.0111 0.0182 0.0637 0.0510 0.0653 0.0908 0.1271 0.1274 0.1579 0.1986 0.2179 0.4249 0.4463 0.6391 0.8426 1.1216 0.2657 0.2661 0.4229 0.4530 0.9980 0.9405 1.6322 2.0172 2.8701 1.4384 1.4289 2.6224 2.2884 1.3927 1.5073 2.1442 2.0022 2.3875 0.5088 0.5095 3.3354 4.7324 3.5919 0.7602 0.7746 4.2076 0.5470 0.5473 4.4694 0.7642 0.8621 2.7828 3.5970 3.5918 0.8151 0.8153 0.8108 0.8107 1.3993 1.3287 5.8927 6.6088 1.1087 1.1209 1.1212 0.8647 1.0335 0.9593 8.2736 1.6185 3.7800 6.9247 1.3453 1.3696 11.0601 11.1672 2.7544 2.7569 2.8710 2.8902 9.1525 9.1229 9.2873 9.1221 18.4207 20.4301 20.7163 22.2070 23.6738 6.2936 6.2939 6.3608 6.3611 6.4351 6.4353 6.5097 6.5103 6.5631 6.5640 0.7845 1.4401 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