Gaussian 09 GINC-KIMIK2020 CBGUSER 000224611 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2410999999998 0 1 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11043.inp" -scrdir="/scratch/" chk=000224611.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224611 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 8 9 10 21 34 21 6 7 10 8 12 9 13 15 16 11 14 22 23 17 24 18 25 21 26 27 19 28 20 29 19 30 20 31 32 33 1.7535 1.7555 1.2149 1.3764 0.9951 1.2085 1.4445 1.4494 1.4261 1.4059 1.405 1.4061 1.4037 1.394 1.3933 1.5145 1.5281 1.1121 1.1173 1.3973 1.0895 1.3976 1.0926 1.4975 1.1137 1.1218 1.3988 1.0917 1.3993 1.091 1.3993 1.0909 1.3991 1.0905 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 6 6 7 5 5 8 5 5 9 1 1 6 1 1 7 2 2 5 10 10 10 14 14 22 6 6 17 7 7 18 11 11 11 21 21 26 8 8 19 9 9 20 12 12 19 13 13 20 15 15 17 16 16 18 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 34 7 10 10 8 12 12 9 13 13 6 15 15 7 16 16 5 11 11 14 22 23 22 23 23 17 24 24 18 25 25 21 26 27 26 27 27 19 28 28 20 29 29 19 30 30 20 31 31 17 32 32 18 33 33 4 14 14 100.4739 112.7857 116.9712 123.0007 119.645 119.8262 120.6159 119.5373 119.2651 120.9677 119.7668 119.6186 119.5027 120.8774 119.9956 119.1471 120.8429 119.5804 123.2851 117.1343 110.1671 111.5856 109.7459 110.2589 109.8561 105.1109 119.36 120.6576 119.9784 119.1857 120.2148 120.5747 110.9723 111.3181 110.531 110.7052 109.285 103.796 119.3269 120.5095 120.1632 119.2505 120.616 120.1333 120.695 119.454 119.8499 120.7737 119.3608 119.8655 120.1224 119.8701 120.0019 120.1734 119.8155 120.0111 119.845 109.6681 130.4845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 34 34 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 1 1 6 6 1 1 7 7 2 2 2 5 5 5 10 10 10 22 22 22 23 23 23 6 6 24 24 7 7 25 25 11 11 26 26 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 31 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 9 9 21 21 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 15 7 16 4 14 8 12 8 12 9 13 9 13 2 11 2 11 1 15 1 15 17 24 17 24 1 16 1 16 18 25 18 25 19 28 19 28 20 29 20 29 14 22 23 14 22 23 21 26 27 21 26 27 21 26 27 19 30 19 30 20 31 20 31 3 4 3 4 3 4 17 32 17 32 18 33 18 33 15 32 15 32 16 33 16 33 -32.4575 147.1182 34.0551 -147.3134 -0.7953 178.704 42.7825 -135.5574 -130.075 51.5851 -40.9744 139.2689 132.1345 -47.6221 -171.9196 8.2672 15.4057 -164.4075 -1.4151 179.0152 176.9428 -2.6269 -178.5419 2.194 3.1135 -176.1507 -1.6346 179.7575 178.125 -0.483 179.4874 1.2871 -0.268 -178.4683 -179.3514 0.4281 0.2188 179.9983 -177.6941 2.1367 0.9255 -179.2437 -18.8697 -141.6901 102.2136 160.936 38.1156 -77.9807 159.2191 -76.9986 37.8038 -77.1856 46.5967 161.3991 38.2016 161.984 -83.2137 -1.2484 179.1409 178.0208 -1.5899 0.5701 -179.3885 178.7638 -1.1948 162.2787 -18.2923 38.1467 -142.4242 -75.5776 103.8514 1.6801 -179.1885 -178.1001 1.0313 -0.6208 179.4388 179.5476 -0.3929 -1.1688 179.701 178.4404 -0.6898 -0.126 179.8143 179.8323 -0.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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= 12246 NPrTT= 62607 LenC2= 10680 LenP2D= 34137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00391 0.00691 0.01134 0.01335 0.01627 0.01754 0.01817 0.01867 0.01991 0.01996 0.02008 0.02067 0.02097 0.02097 0.02107 0.02111 0.02114 0.02120 0.02131 0.02138 0.02141 0.02155 0.02207 0.03055 0.03625 0.03862 0.04375 0.04615 0.05250 0.05493 0.09030 0.09418 0.12572 0.13097 0.15551 0.15954 0.15996 0.15999 0.16000 0.16000 0.16002 0.16035 0.16135 0.20695 0.21436 0.21986 0.22089 0.22176 0.22455 0.22582 0.22855 0.23024 0.24594 0.24749 0.24851 0.25186 0.25533 0.26298 0.28885 0.28937 0.29863 0.31414 0.31765 0.32045 0.32315 0.32430 0.32702 0.34475 0.34622 0.34706 0.34731 0.34794 0.34880 0.34914 0.35009 0.35568 0.37450 0.39248 0.41009 0.41511 0.41720 0.43974 0.44235 0.45174 0.45716 0.45826 0.45907 0.46165 0.46464 0.47573 0.48466 0.49088 0.50298 0.88691 0.99508 RFO step: Lambda=-8.87934946D-08. 1 2 3 0.00112182 0.00000119 0.00000000 0.00000062 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.46595 3.47933 2.39030 2.64903 1.88202 2.36662 2.73348 2.74240 2.67787 2.68042 2.67514 2.67783 2.67152 2.66701 2.66576 2.89893 2.90960 2.08467 2.09190 2.66645 2.06834 2.66726 2.06301 2.85892 2.08492 2.09480 2.66965 2.06892 2.66950 2.06885 2.67370 2.06874 2.67258 2.06914 2.06908 2.06935 1.69036 1.90489 2.03419 2.15150 2.09463 2.08082 2.11933 2.08192 2.06641 2.12985 2.08692 2.07452 2.10438 2.10429 2.08429 2.09183 2.10684 2.11400 2.11936 2.04951 1.92629 1.93906 1.91433 1.94218 1.88750 1.85225 2.09741 2.08457 2.10121 2.09054 2.08246 2.10971 1.95385 1.95884 1.89999 1.90871 1.89209 1.84611 2.08959 2.08924 2.10431 2.08557 2.09201 2.10561 2.09670 2.08802 2.09838 2.10188 2.08525 2.09605 2.09424 2.08956 2.09912 2.09424 2.08918 2.09972 2.12557 1.94077 2.21659 -0.63331 2.50783 0.64775 -2.51666 -0.02324 3.09556 0.84304 -2.24754 -2.21705 0.97556 -0.82551 2.31229 2.23739 -0.90800 -3.03893 0.12908 0.18687 -2.92830 -0.00412 3.13793 3.08756 -0.05358 -3.12113 0.01855 0.07151 -3.07200 -0.01945 -3.13803 3.12584 0.00726 3.12032 0.01174 -0.02511 -3.13369 -3.14090 -0.00963 0.00023 3.13150 -3.10250 0.04098 0.01598 -3.12373 -0.42749 -2.59049 1.65040 2.68760 0.52460 -1.51770 2.75108 -1.37793 0.65963 -1.37091 0.78327 2.82083 0.65695 2.81113 -1.43449 -0.03642 3.11958 3.10711 -0.02008 0.01988 -3.12371 3.12793 -0.01566 2.83239 -0.33346 0.65023 -2.51563 -1.35472 1.76261 0.03552 -3.13087 -3.09565 0.02114 -0.02130 3.13029 3.11839 -0.01320 -0.01756 -3.13422 3.10954 -0.00711 0.00347 3.13501 -3.13611 -0.00458 0.00000 -0.00001 -0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00005 -0.00002 0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 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 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00003 0.00040 0.00044 0.00048 0.00023 0.00028 0.00031 0.00021 0.00016 0.00019 0.00016 0.00010 0.00013 0.00013 0.00008 0.00011 0.00005 -0.00001 0.00003 -0.00003 -0.00005 -0.00001 0.00000 0.00003 0.00017 -0.00012 0.00020 -0.00009 0.00023 -0.00007 -0.00004 0.00004 0.00003 0.00010 0.00012 -0.00007 0.00009 -0.00010 -0.00001 -0.00008 0.00004 -0.00003 -0.00009 0.00009 -0.00013 0.00006 -0.00004 -0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00005 -0.00007 0.00003 -0.00001 -0.00006 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 -0.00010 0.00011 0.00007 -0.00003 -0.00005 -0.00002 0.00008 -0.00006 -0.00002 -0.00005 0.00007 0.00006 -0.00013 0.00008 0.00004 -0.00008 0.00004 -0.00016 0.00003 0.00011 -0.00007 0.00001 0.00009 0.00001 -0.00008 0.00007 0.00002 -0.00002 0.00000 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0.00006 -0.00001 -0.00003 -0.00007 -0.00001 -0.00005 0.00000 -0.00005 -0.00005 -0.00007 -0.00005 -0.00002 -0.00005 0.00003 -0.00002 -0.00007 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 -0.00006 -0.00003 -0.00002 -0.00002 0.00004 -0.00013 0.00001 -0.00004 0.00001 0.00008 -0.00002 -0.00007 0.00000 0.00006 -0.00005 -0.00002 -0.00006 0.00009 0.00006 -0.00014 0.00008 -0.00009 -0.00003 0.00011 -0.00013 -0.00001 0.00014 -0.00009 0.00004 0.00006 0.00003 -0.00013 0.00010 0.00003 -0.00005 0.00002 -0.00015 -0.00001 0.00000 0.00006 0.00002 0.00009 -0.00008 0.00005 0.00003 -0.00007 0.00004 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00006 -0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00021 0.00010 0.00011 0.00017 0.00009 -0.00016 -0.00020 0.00020 -0.00015 -0.00005 0.00007 0.00016 0.00028 0.00006 0.00019 -0.00014 -0.00002 0.00045 0.00073 0.00067 0.00095 -0.00007 0.00001 -0.00019 -0.00011 0.00004 -0.00004 0.00015 0.00008 0.00009 0.00013 -0.00003 0.00001 -0.00020 -0.00014 -0.00007 -0.00002 0.00004 0.00011 -0.00004 0.00003 0.00014 0.00003 0.00010 -0.00001 0.00022 0.00043 0.00028 -0.00007 0.00015 -0.00001 0.00131 0.00126 0.00137 0.00114 0.00109 0.00120 0.00118 0.00114 0.00125 -0.00005 0.00001 0.00002 0.00008 0.00002 0.00005 -0.00004 -0.00001 -0.00100 -0.00137 -0.00092 -0.00130 -0.00108 -0.00145 0.00014 0.00005 0.00008 -0.00002 -0.00016 -0.00015 -0.00004 -0.00004 -0.00010 -0.00001 -0.00016 -0.00006 0.00010 0.00010 0.00006 0.00006 3.46591 3.47928 2.39027 2.64900 1.88208 2.36660 2.73345 2.74233 2.67787 2.68037 2.67514 2.67778 2.67147 2.66694 2.66571 2.89892 2.90955 2.08471 2.09188 2.66638 2.06833 2.66722 2.06302 2.85889 2.08491 2.09480 2.66960 2.06890 2.66946 2.06883 2.67365 2.06872 2.67253 2.06911 2.06906 2.06933 1.69041 1.90476 2.03420 2.15146 2.09464 2.08090 2.11931 2.08185 2.06641 2.12991 2.08687 2.07449 2.10431 2.10438 2.08435 2.09169 2.10691 2.11391 2.11933 2.04963 1.92616 1.93905 1.91448 1.94209 1.88754 1.85231 2.09744 2.08444 2.10130 2.09057 2.08241 2.10973 1.95370 1.95883 1.89999 1.90877 1.89211 1.84620 2.08951 2.08929 2.10434 2.08549 2.09205 2.10564 2.09666 2.08803 2.09840 2.10185 2.08524 2.09609 2.09430 2.08952 2.09910 2.09429 2.08914 2.09972 2.12535 1.94087 2.21670 -0.63313 2.50793 0.64759 -2.51686 -0.02304 3.09541 0.84298 -2.24747 -2.21689 0.97584 -0.82545 2.31248 2.23725 -0.90802 -3.03849 0.12981 0.18753 -2.92735 -0.00419 3.13793 3.08737 -0.05369 -3.12109 0.01851 0.07167 -3.07192 -0.01936 -3.13790 3.12581 0.00727 3.12012 0.01160 -0.02519 -3.13370 -3.14086 -0.00952 0.00019 3.13153 -3.10236 0.04101 0.01608 -3.12374 -0.42727 -2.59005 1.65068 2.68753 0.52475 -1.51771 2.75239 -1.37666 0.66101 -1.36977 0.78437 2.82204 0.65814 2.81227 -1.43324 -0.03647 3.11958 3.10713 -0.02000 0.01990 -3.12365 3.12789 -0.01566 2.83139 -0.33484 0.64930 -2.51693 -1.35580 1.76116 0.03567 -3.13082 -3.09558 0.02112 -0.02146 3.13014 3.11835 -0.01324 -0.01766 -3.13422 3.10938 -0.00718 0.00357 3.13510 -3.13605 -0.00452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.005910 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209512e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 8 9 10 21 34 21 6 7 10 8 12 9 13 15 16 11 14 22 23 17 24 18 25 21 26 27 19 28 20 29 19 30 20 31 32 33 1.8341 1.8412 1.2649 1.4018 0.9959 1.2524 1.4465 1.4512 1.4171 1.4184 1.4156 1.417 1.4137 1.4113 1.4107 1.534 1.5397 1.1032 1.107 1.411 1.0945 1.4115 1.0917 1.5129 1.1033 1.1085 1.4127 1.0948 1.4126 1.0948 1.4149 1.0947 1.4143 1.0949 1.0949 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 21 6 6 7 5 5 8 5 5 9 1 1 6 1 1 7 2 2 5 10 10 10 14 14 22 6 6 17 7 7 18 11 11 11 21 21 26 8 8 19 9 9 20 12 12 19 13 13 20 15 15 17 16 16 18 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 34 7 10 10 8 12 12 9 13 13 6 15 15 7 16 16 5 11 11 14 22 23 22 23 23 17 24 24 18 25 25 21 26 27 26 27 27 19 28 28 20 29 29 19 30 30 20 31 31 17 32 32 18 33 33 4 14 14 96.8508 109.1421 116.5504 123.2717 120.0134 119.2221 121.4287 119.2855 118.3966 122.0314 119.5717 118.8611 120.572 120.5669 119.4211 119.8529 120.7128 121.1232 121.4305 117.4285 110.3682 111.1002 109.6833 111.2788 108.1459 106.1262 120.1726 119.4371 120.3902 119.7791 119.3159 120.8774 111.9474 112.2332 108.8615 109.3612 108.4085 105.7745 119.7247 119.7045 120.5681 119.4941 119.8634 120.6424 120.1319 119.6346 120.2283 120.4287 119.4762 120.095 119.9909 119.7232 120.2705 119.9912 119.7011 120.3053 121.7861 111.198 127.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 9 9 8 8 34 34 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 1 1 6 6 1 1 7 7 2 2 2 5 5 5 10 10 10 22 22 22 23 23 23 6 6 24 24 7 7 25 25 11 11 26 26 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 9 9 21 21 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 15 7 16 4 14 8 12 8 12 9 13 9 13 2 11 2 11 1 15 1 15 17 24 17 24 1 16 1 16 18 25 18 25 19 28 19 28 20 29 20 29 14 22 23 14 22 23 21 26 27 21 26 27 21 26 27 19 30 19 30 20 31 20 31 3 4 3 4 3 4 17 32 17 32 18 33 18 33 15 32 15 32 16 33 16 -36.2858 143.6882 37.1132 -144.1939 -1.3313 177.3625 48.3024 -128.7744 -127.0276 55.8956 -47.2982 132.4842 128.193 -52.0245 -174.1181 7.3958 10.7067 -167.7794 -0.2361 179.7899 176.9041 -3.0699 -178.8276 1.0627 4.0973 -176.0123 -1.1147 -179.7961 179.0973 0.4159 178.781 0.6728 -1.439 -179.5472 -179.9603 -0.5519 0.0133 179.4217 -177.7602 2.3478 0.9155 -178.9765 -24.4931 -148.4239 94.561 153.9881 30.0573 -86.9578 157.6252 -78.9493 37.7942 -78.5471 44.8783 161.6219 37.6407 161.0661 -82.1904 -2.0866 178.7387 178.0241 -1.1506 1.1391 -178.9752 179.2172 -0.8971 162.2843 -19.1059 37.2552 -144.135 -77.6197 100.9901 2.0353 -179.3855 -177.3679 1.2112 -1.2205 179.3525 178.6707 -0.7563 -1.0061 -179.5774 178.1637 -0.4076 0.1991 179.6226 -179.686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2410999999998 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883712 0.000000 8.099781 5.006396 0.000000 7.538638 4.832997 2.238416 0.000000 3.003453 2.284825 6.103466 5.331661 0.000000 2.736449 3.609574 6.523379 5.404281 1.444472 0.000000 2.743538 2.767592 7.256799 6.695362 1.449370 2.467027 0.000000 1.753477 4.674038 7.438117 6.450642 2.466440 1.405940 2.947830 0.000000 1.755502 4.003421 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0.01920 0.18124 0.15006 1.17438 0.81414 0.75584 0.52364 0.82997 0.94397 0.84705 0.11773 0.14155 0.09382 1.17438 0.81414 0.75593 0.51994 0.90263 0.86300 0.85535 0.14220 0.14319 0.06948 1.17462 0.81394 0.81028 0.21029 0.86929 0.84543 0.74419 0.09600 0.11242 0.14491 0.50565 0.22710 0.50065 0.24023 0.51731 0.21935 0.51026 0.20708 0.50189 0.23463 0.49243 0.21616 0.51505 0.22726 0.51575 0.22942 0.51688 0.24381 0.51748 0.24700 0.51755 0.24280 0.51827 0.24527 0.47186 0.15249 -0.8130 1.6726 0.3011 1.8839 -116.9869 -123.2778 -126.5303 3.2656 1.4792 3.9101 5.2781 -1.0128 -4.2653 3.2656 1.4792 3.9101 82.5913 56.2276 -60.4784 -50.6301 -31.9529 21.1551 7.7824 4.2210 -23.9566 -6.0037 -4637.0825 -2683.1657 -796.2540 -197.3551 187.6383 -269.4612 -142.8135 45.0453 -190.8699 -1444.1045 -1078.7047 -576.6960 14.1419 11.7585 -88.7301 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 0 286.2410999999998 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873076 0.000000 7.977535 5.074636 0.000000 7.559379 4.806892 2.320118 0.000000 3.029478 2.336879 6.161603 5.362594 0.000000 2.808430 3.666794 6.576644 5.479726 1.446495 0.000000 2.821563 2.810607 7.324072 6.718309 1.451214 2.464745 0.000000 1.834100 4.711788 7.411353 6.513709 2.471348 1.418419 2.974993 0.000000 1.841183 3.999580 8.160260 7.700977 2.463737 2.953408 1.417044 2.749454 0.000000 4.123633 1.264894 4.925030 4.307718 1.417070 2.519822 2.484234 3.634255 3.603091 0.000000 4.831385 2.444785 3.746829 2.901336 2.522723 2.925933 3.859774 4.003957 4.805268 1.534050 0.000000 4.128260 4.338747 6.612745 5.068113 2.496359 1.415621 3.624382 2.445468 4.280330 3.167300 3.113824 0.000000 4.140333 2.904530 7.892091 7.297896 2.506163 3.648854 1.413707 4.322244 2.446196 3.098293 4.605192 4.554316 0.000000 5.861365 2.804168 2.405730 2.477443 3.787054 4.387185 4.926388 5.327506 5.831736 2.523518 1.539695 4.642806 5.517890 0.000000 2.826460 6.008461 8.140550 7.066476 3.770573 2.457597 4.329217 1.411320 4.009943 4.852842 4.931089 2.829433 5.621363 6.269559 0.000000 2.822347 4.960814 9.379901 9.024400 3.767336 4.310016 2.457613 4.007016 1.410659 4.814711 6.124032 5.574417 2.835264 7.057263 5.119991 0.000000 4.653910 5.714049 7.401051 5.741053 3.783008 2.450073 4.800602 2.820068 5.184114 4.505123 4.224488 1.411024 5.805999 5.682580 2.448643 6.427481 0.000000 4.655053 4.112562 9.135330 8.675804 3.787860 4.812242 2.443932 5.213161 2.814223 4.438314 5.959684 5.789872 1.411452 6.787993 6.463517 2.448067 6.943955 0.000000 4.140457 6.425236 8.120011 6.708264 4.279393 2.833125 5.087434 2.442289 5.078507 5.200479 5.011771 2.448914 6.260288 6.411333 1.412717 6.240382 1.414861 7.240226 0.000000 4.137891 4.999730 9.813600 9.453618 4.280501 5.081446 2.829975 5.089996 2.438792 5.147740 6.609144 6.222794 2.452416 7.467432 6.256318 1.412639 7.215794 1.414270 7.235717 0.000000 7.094177 4.178708 1.401804 1.252361 5.031851 5.373720 6.289538 6.328952 7.211750 3.838512 2.529954 5.290809 6.876201 1.512874 7.051888 8.486729 6.117846 8.193318 6.943389 8.916800 0.000000 4.332965 3.290746 4.079384 3.240554 2.660300 2.576889 4.040808 3.384159 4.716827 2.188318 1.103162 2.797419 5.050874 2.195551 4.138566 6.102558 3.655202 6.357366 4.238672 6.804929 2.954718 0.000000 5.559319 3.002855 3.975893 2.484567 3.013491 3.208388 4.384304 4.449064 5.452691 2.173174 1.106986 2.907257 4.984564 2.158176 5.214173 6.766398 3.964609 6.389461 5.005141 7.162971 2.596130 1.766568 0.000000 4.979810 4.058003 6.304141 4.575664 2.722418 2.173690 3.891444 3.435186 4.831787 3.024535 2.914474 1.094516 4.543656 4.385680 3.923386 6.084647 2.179799 5.860441 3.442889 6.523752 4.921489 2.950534 2.376174 0.000000 4.989793 2.533146 7.513654 6.820710 2.732178 3.939157 2.168336 4.890589 3.432324 2.927989 4.370454 4.582211 1.091696 5.208120 6.156038 3.926878 5.917190 2.183017 6.596419 3.446057 6.469854 5.015169 4.578546 4.310088 0.000000 5.622715 3.192629 2.513302 3.271151 4.075587 4.673939 5.083154 5.366404 5.769985 2.958660 2.207586 5.164440 5.791951 1.103293 6.322762 6.950765 6.135445 6.954946 6.650122 7.467564 2.147734 2.483881 3.079074 5.109375 5.654398 0.000000 6.307628 2.351929 2.800173 3.058514 3.992723 4.876899 4.930003 5.913731 5.964788 2.588231 2.168643 5.188043 5.244456 1.108519 6.984430 7.067920 6.367882 6.457256 7.171511 7.274448 2.139344 3.079996 2.633874 4.792301 4.796212 1.763812 0.000000 2.954281 6.860777 8.923875 7.993075 4.642969 3.446032 5.007420 2.172970 4.400148 5.752530 5.863797 3.923822 6.316120 7.117533 1.094827 5.329129 3.444289 6.998627 2.183480 6.580258 7.918799 5.016644 6.232397 5.017391 6.967047 7.045379 7.854096 0.000000 2.944787 5.932081 10.111661 9.826880 4.636928 4.980329 3.446510 4.385132 2.174054 5.719531 6.932587 6.261826 3.929884 7.848385 5.316598 1.094788 6.952665 3.444401 6.552103 2.184168 9.266850 6.783171 7.622347 6.891973 5.021500 7.639354 7.935566 5.299705 0.000000 5.748447 6.401343 7.688592 5.800590 4.664851 3.439134 5.726570 3.914734 6.214135 5.227838 4.782033 2.171871 6.614311 6.176736 3.441764 7.438618 1.094732 7.782460 2.181706 8.149100 6.385586 4.293495 4.294592 2.506116 6.597156 6.740771 6.858559 4.351779 7.991248 0.000000 5.749891 4.638121 9.706397 9.257399 4.672633 5.748706 3.433372 6.252272 3.909152 5.153736 6.677844 6.611543 2.170716 7.415864 7.487657 3.440694 7.797850 1.094939 8.189787 2.179916 8.787915 7.192344 7.027388 6.549373 2.510588 7.645746 6.949523 8.049879 4.351400 8.566924 0.000000 5.000917 7.505186 8.882402 7.417569 5.374217 3.927997 6.152480 3.433341 6.058124 6.271096 5.981554 3.442035 7.316191 7.334194 2.174495 7.151326 2.182303 8.251043 1.094908 8.182702 7.739880 5.157358 5.918435 4.349822 7.659582 7.556121 8.146237 2.512466 7.366221 2.517934 9.197053 0.000000 4.996202 5.991815 10.820790 10.525032 5.375467 6.145317 3.925026 6.067195 3.430612 6.217513 7.688266 7.275514 3.444944 8.498891 7.165361 2.174307 8.222626 2.182265 8.180008 1.095055 9.962456 7.886637 8.247432 7.581413 4.353318 8.462932 8.262587 7.393171 2.513250 9.150586 2.515888 9.084878 0.000000 8.813703 5.942479 0.995923 2.391373 6.962661 7.274277 8.183232 8.126946 9.044350 5.748992 4.476681 7.156334 8.746445 3.271643 8.752302 10.293144 7.838657 10.021270 8.603129 10.730992 1.967868 4.759287 4.520699 6.795713 8.319210 3.474675 3.657901 9.545961 11.029308 8.004438 10.576631 9.292773 11.750517 0.000000 0.3883948 0.1944066 0.1497161 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= 235 235 235 236 236 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= 12246 NPrTT= 62607 LenC2= 10652 LenP2D= 33929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1294.31188649713 -1294.16217741075 0.149709086380 -1294.60857411741 -0.446396706659 -1294.59896057485 0.009613542552 -1294.72087693861 -0.121916363755 -1294.76596439299 -0.045087454384 -1294.76688722921 -0.000922836213 -1294.76738799499 -0.000500765786 -1294.76745020904 -0.000062214043 -1294.76745305709 -0.000002848052 -1294.76737865037 0.000074406719 -1294.76737916739 -0.000000517017 -1294.76737895020 0.000000217182 -1294.76737933194 -0.000000381737 -1294.76737935611 -0.000000024169 -1294.76737935748 -0.000000001367 -1294.76737935760 -0.000000000119 -1294.76737935759 0.000000000003 -1294.76737936 18 1.290459850450e+03 -6.489342608663e+03 2.178356610715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19863478e-01 6.58034966e-01 1.18481442e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014898540 -0.000093851 0.045844552 0.017956565 -0.066500196 -0.018236124 0.017562156 -0.019776347 0.016699355 -0.001788098 0.060821177 -0.035347799 -0.003790270 0.004342132 0.007737077 0.007966904 -0.008161184 -0.005917988 0.010568619 0.002295596 -0.007123679 0.007422523 0.006431769 -0.010452604 0.004035241 -0.007205171 -0.013863617 -0.022714693 0.056690042 0.013459873 0.002991976 0.012193100 0.000635772 -0.000030145 -0.001198833 -0.003993559 0.005661594 -0.000139078 -0.007500486 -0.006898751 -0.012189703 -0.001155266 -0.003898272 0.009238740 0.004780522 -0.009377059 -0.004867656 0.002477659 0.007027600 0.008944218 -0.007093202 -0.000441264 -0.008649153 -0.007720257 -0.001877022 0.009625778 0.003733776 -0.007808922 -0.006260004 0.000937310 0.000847048 -0.043627740 0.025969912 -0.000625233 -0.002469675 -0.004385227 0.001578215 -0.005796557 0.005593035 0.000490075 -0.001386460 -0.002175246 -0.001903654 0.001476507 0.000945915 0.002941003 0.004528011 -0.004724783 -0.000849170 0.008008196 0.003139349 -0.001954446 -0.000685883 0.001277592 -0.001424108 0.001564413 0.001971877 0.001281509 0.001978700 -0.001567555 -0.000180804 -0.002310147 -0.002146700 -0.000987408 0.003638795 0.000747816 -0.003561993 -0.002436783 0.000098470 -0.003321175 0.001977250 -0.002645769 0.066500196 0.014773146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.78516668447 -1294.78519207313 -0.000025388658 -1294.78519211906 -0.000000045938 -1294.78519217263 -0.000000053564 -1294.78519224199 -0.000000069366 -1294.78519224925 -0.000000007261 -1294.78519224944 -0.000000000183 -1294.78519224946 -0.000000000020 -1294.78519224951 -0.000000000050 -1294.78519225 9 1.289367940676e+03 -6.447900406144e+03 2.158322308606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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0.86591 1.30219 1.04560 1.03008 0.43760 0.22711 0.36994 1.13238 0.85935 0.95575 0.88961 1.00939 1.21848 1.21371 0.22442 0.45214 0.45731 1.13254 0.85917 0.97709 0.85309 1.28152 1.03916 1.05420 0.44439 0.26940 0.33508 1.15916 0.83101 0.80935 0.79085 0.95556 0.95295 1.18168 0.11997 0.09218 0.45887 1.17435 0.81397 0.75757 0.34226 0.86919 0.81868 0.88997 0.03802 -0.04555 -0.12221 1.17436 0.81396 0.75918 0.32837 0.81866 0.84943 0.90696 -0.00144 0.00601 -0.15173 1.17441 0.81383 0.74015 0.67859 0.84634 0.89560 0.83707 0.18858 0.07395 0.10051 1.17441 0.81385 0.74120 0.66444 0.91372 0.84439 0.82063 0.12879 0.17899 0.06072 1.17459 0.81404 0.79007 0.28636 0.85940 0.86288 0.73844 0.09251 0.05246 0.15629 1.17421 0.81417 0.72229 0.66624 0.85922 0.90384 0.93110 0.09608 0.12321 0.21085 1.17438 0.81404 0.75500 0.52088 0.83397 0.91498 0.86945 0.21629 0.01586 0.19084 1.17439 0.81403 0.75776 0.53006 0.90065 0.83990 0.87231 0.12678 0.09889 0.18643 1.17420 0.81419 0.72438 0.65816 0.83507 0.91430 0.95060 0.05969 0.14481 0.22162 1.17438 0.81406 0.75391 0.54335 0.84006 0.90033 0.87473 0.19194 -0.03597 0.20376 1.17438 0.81407 0.75335 0.53520 0.88223 0.84758 0.88723 0.13646 0.05843 0.17389 1.17441 0.81416 0.75537 0.53238 0.81882 0.92416 0.86471 0.16487 0.06375 0.12114 1.17440 0.81416 0.75529 0.53167 0.86943 0.85602 0.88255 0.03330 0.18010 0.13325 1.17442 0.81416 0.75612 0.53519 0.81381 0.93843 0.85088 0.14160 0.13804 0.07684 1.17442 0.81417 0.75612 0.53208 0.89303 0.84862 0.86177 0.14742 0.15978 0.05073 1.17472 0.81396 0.81125 0.24283 0.86232 0.80637 0.74215 0.10280 0.12033 0.13359 0.50999 0.22393 0.50342 0.23421 0.51400 0.22730 0.51163 0.21494 0.50646 0.23283 0.49658 0.20640 0.51322 0.23261 0.51362 0.23507 0.51449 0.24763 0.51486 0.25160 0.51457 0.24842 0.51498 0.25110 0.47314 0.15005 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 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.247584 -0.243173 -0.412554 -0.245624 -0.351572 0.463748 0.496244 -0.349025 -0.341154 0.172963 -0.501215 -0.305692 -0.301201 -0.497031 -0.260545 -0.262825 -0.233779 -0.230156 -0.239498 -0.238142 0.189682 0.266075 0.262374 0.258708 0.273438 0.260709 0.297021 0.254171 0.251310 0.237874 0.233543 0.237007 0.233929 0.376805 0.00000 -5.93292084e-01 8.26308142e-01 6.79705555e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5080 2.1003 0.1728 2.5913 -118.0014 -122.7287 -126.2245 4.3738 2.4473 4.2195 4.3168 -0.4105 -3.9063 4.3738 2.4473 4.2195 68.3231 71.3663 -71.4442 -56.2807 -35.1656 22.8246 -3.2424 6.3951 -27.2131 -5.5129 -4686.1108 -2676.9027 -908.0577 -190.8222 191.4442 -261.7831 -139.3132 15.3902 -170.4597 -1422.0763 -1122.4867 -586.3219 33.0692 8.2297 -77.8118 0 -1294.7851922 7.538E-9 2.505E-5 3.2094334,-0.3052077,-2.9042257,3.2518243,1.8194944,3.1371129 C01 [X(C16H13N1O3S1)] -0.5932921 0.8263081 0.0679706 @ -0.000004994 0.000001468 -0.000006462 -0.000022383 0.000031350 0.000021281 -0.000021101 0.000002990 -0.000028785 0.000044363 -0.000041240 -0.000004830 0.000001006 -0.000049068 -0.000031792 -0.000022791 -0.000042026 0.000036106 0.000012249 0.000032576 0.000022636 0.000042987 0.000081674 -0.000043211 0.000006034 -0.000047317 -0.000051351 -0.000000524 0.000008351 -0.000001860 0.000034560 -0.000025202 -0.000023677 -0.000022051 0.000068953 -0.000008772 -0.000038226 -0.000008832 0.000042621 0.000016446 -0.000015580 -0.000009055 -0.000018851 -0.000012810 0.000012832 -0.000014391 0.000029521 0.000044608 -0.000002405 -0.000012831 0.000000356 -0.000016954 -0.000002739 0.000019230 0.000024525 -0.000042663 -0.000026470 0.000038047 0.000023172 -0.000000241 -0.000076154 0.000020433 0.000032304 0.000010576 0.000006798 0.000012500 -0.000002612 -0.000005649 0.000003004 -0.000007237 -0.000020638 0.000003469 0.000005629 -0.000002289 0.000006697 -0.000002697 -0.000005805 -0.000004696 -0.000006047 -0.000004789 -0.000011237 0.000014567 0.000010489 -0.000012247 0.000007434 0.000005852 0.000001463 -0.000005747 -0.000010051 -0.000007285 -0.000005048 0.000005420 0.000023007 0.000007247 -0.000003643 -0.000011778 0.000004947 0.000006032 0.000021191 0.000019596 0.000018091 -0.000019558 286.2410999999998 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000224611 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29224.inp" -scrdir="/scratch/" chk=000224611-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 000224611 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000137 0.000043 0.054695 0.011867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.824792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1705.4249748465 244 568 244 78 78 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 0 286.2410999999998 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873076 0.000000 7.977535 5.074636 0.000000 7.559379 4.806893 2.320118 0.000000 3.029478 2.336879 6.161604 5.362595 0.000000 2.808431 3.666795 6.576645 5.479726 1.446495 0.000000 2.821563 2.810606 7.324072 6.718309 1.451214 2.464745 0.000000 1.834100 4.711789 7.411353 6.513709 2.471347 1.418419 2.974993 0.000000 1.841183 3.999580 8.160260 7.700977 2.463736 2.953408 1.417044 2.749454 0.000000 4.123633 1.264895 4.925031 4.307718 1.417071 2.519822 2.484234 3.634256 3.603090 0.000000 4.831385 2.444786 3.746829 2.901336 2.522723 2.925933 3.859774 4.003957 4.805268 1.534050 0.000000 4.128260 4.338747 6.612745 5.068113 2.496359 1.415621 3.624382 2.445468 4.280330 3.167300 3.113823 0.000000 4.140333 2.904530 7.892092 7.297896 2.506163 3.648854 1.413707 4.322244 2.446195 3.098293 4.605193 4.554316 0.000000 5.861366 2.804169 2.405730 2.477443 3.787054 4.387185 4.926387 5.327506 5.831736 2.523518 1.539694 4.642806 5.517890 0.000000 2.826460 6.008461 8.140551 7.066476 3.770573 2.457597 4.329218 1.411320 4.009943 4.852842 4.931089 2.829433 5.621363 6.269559 0.000000 2.822346 4.960813 9.379901 9.024400 3.767335 4.310016 2.457613 4.007015 1.410659 4.814711 6.124031 5.574417 2.835263 7.057263 5.119990 0.000000 4.653910 5.714050 7.401052 5.741054 3.783008 2.450073 4.800603 2.820069 5.184114 4.505123 4.224488 1.411024 5.805999 5.682579 2.448643 6.427481 0.000000 4.655052 4.112562 9.135330 8.675804 3.787859 4.812242 2.443932 5.213160 2.814223 4.438314 5.959684 5.789872 1.411451 6.787994 6.463517 2.448066 6.943955 0.000000 4.140457 6.425236 8.120012 6.708265 4.279393 2.833125 5.087434 2.442288 5.078507 5.200479 5.011771 2.448914 6.260288 6.411333 1.412717 6.240382 1.414861 7.240226 0.000000 4.137891 4.999730 9.813600 9.453618 4.280501 5.081446 2.829975 5.089996 2.438793 5.147740 6.609144 6.222795 2.452416 7.467432 6.256319 1.412640 7.215795 1.414270 7.235717 0.000000 7.094176 4.178708 1.401805 1.252360 5.031851 5.373720 6.289537 6.328953 7.211749 3.838511 2.529954 5.290808 6.876201 1.512873 7.051888 8.486728 6.117846 8.193318 6.943389 8.916800 0.000000 4.332966 3.290747 4.079385 3.240554 2.660300 2.576888 4.040808 3.384159 4.716827 2.188318 1.103162 2.797418 5.050874 2.195551 4.138567 6.102558 3.655202 6.357366 4.238672 6.804929 2.954718 0.000000 5.559319 3.002855 3.975894 2.484567 3.013491 3.208388 4.384303 4.449064 5.452691 2.173174 1.106987 2.907257 4.984564 2.158176 5.214174 6.766397 3.964609 6.389460 5.005141 7.162971 2.596130 1.766568 0.000000 4.979810 4.058003 6.304141 4.575664 2.722419 2.173690 3.891444 3.435186 4.831787 3.024535 2.914474 1.094516 4.543656 4.385680 3.923386 6.084647 2.179799 5.860441 3.442889 6.523752 4.921489 2.950533 2.376174 0.000000 4.989793 2.533145 7.513654 6.820710 2.732178 3.939157 2.168335 4.890589 3.432323 2.927989 4.370454 4.582211 1.091697 5.208120 6.156038 3.926878 5.917190 2.183017 6.596418 3.446057 6.469853 5.015168 4.578545 4.310087 0.000000 5.622715 3.192629 2.513302 3.271151 4.075588 4.673939 5.083154 5.366405 5.769985 2.958660 2.207587 5.164439 5.791952 1.103294 6.322762 6.950765 6.135445 6.954947 6.650122 7.467564 2.147733 2.483881 3.079075 5.109375 5.654398 0.000000 6.307628 2.351929 2.800174 3.058514 3.992723 4.876899 4.930002 5.913731 5.964787 2.588231 2.168643 5.188043 5.244456 1.108519 6.984430 7.067919 6.367882 6.457256 7.171511 7.274448 2.139343 3.079996 2.633874 4.792301 4.796212 1.763812 0.000000 2.954281 6.860777 8.923876 7.993075 4.642969 3.446032 5.007420 2.172970 4.400148 5.752530 5.863797 3.923822 6.316120 7.117533 1.094827 5.329129 3.444289 6.998626 2.183480 6.580258 7.918799 5.016644 6.232397 5.017391 6.967046 7.045379 7.854096 0.000000 2.944787 5.932081 10.111661 9.826879 4.636928 4.980330 3.446510 4.385132 2.174054 5.719531 6.932587 6.261825 3.929883 7.848385 5.316598 1.094788 6.952665 3.444401 6.552103 2.184168 9.266849 6.783171 7.622347 6.891973 5.021500 7.639354 7.935566 5.299704 0.000000 5.748448 6.401344 7.688592 5.800591 4.664851 3.439134 5.726571 3.914735 6.214135 5.227838 4.782033 2.171871 6.614312 6.176736 3.441765 7.438618 1.094732 7.782460 2.181706 8.149101 6.385586 4.293495 4.294592 2.506116 6.597156 6.740772 6.858559 4.351779 7.991248 0.000000 5.749891 4.638121 9.706398 9.257400 4.672633 5.748706 3.433373 6.252273 3.909152 5.153737 6.677845 6.611544 2.170716 7.415865 7.487658 3.440694 7.797851 1.094940 8.189787 2.179917 8.787915 7.192345 7.027388 6.549373 2.510589 7.645747 6.949523 8.049879 4.351400 8.566924 0.000000 5.000916 7.505186 8.882403 7.417569 5.374216 3.927996 6.152480 3.433340 6.058123 6.271096 5.981554 3.442035 7.316191 7.334194 2.174495 7.151325 2.182303 8.251042 1.094908 8.182702 7.739879 5.157357 5.918435 4.349822 7.659581 7.556120 8.146237 2.512465 7.366221 2.517934 9.197053 0.000000 4.996201 5.991814 10.820789 10.525031 5.375466 6.145317 3.925026 6.067195 3.430612 6.217513 7.688265 7.275514 3.444943 8.498890 7.165361 2.174307 8.222626 2.182264 8.180008 1.095054 9.962455 7.886637 8.247431 7.581412 4.353317 8.462932 8.262586 7.393171 2.513250 9.150586 2.515887 9.084877 0.000000 8.813703 5.942479 0.995923 2.391372 6.962661 7.274277 8.183231 8.126946 9.044349 5.748992 4.476680 7.156333 8.746445 3.271642 8.752302 10.293143 7.838656 10.021270 8.603129 10.730991 1.967868 4.759286 4.520699 6.795712 8.319210 3.474675 3.657901 9.545961 11.029308 8.004437 10.576631 9.292772 11.750516 0.000000 C16H13NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:17,18,19,20,12,13,15,16,11,14,6,7,8,9,10,21,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:34SO1OO1NC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s6;s7;s11;s8;s9;s12;s13;s15s17;s16s18;s3s4s14;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883948 0.1944066 0.1497161 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= 12246 NPrTT= 62607 LenC2= 10652 LenP2D= 33929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1294.33571446376 -1294.06618177614 0.269532687628 -1294.60230364579 -0.536121869658 -1294.60038904368 0.001914602115 -1294.71936197390 -0.118972930216 -1294.78316735945 -0.063805385558 -1294.78425946582 -0.001092106362 -1294.78506388302 -0.000804417209 -1294.78517662617 -0.000112743146 -1294.78518441598 -0.000007789810 -1294.78520295020 -0.000018534220 -1294.78520310773 -0.000000157531 -1294.78520318393 -0.000000076195 -1294.78520353878 -0.000000354849 -1294.78520359476 -0.000000055979 -1294.78520359665 -0.000000001890 -1294.78520359686 -0.000000000211 -1294.78520359688 -0.000000000026 -1294.78520359689 -0.000000000010 -1294.78520360 19 1.289367905025e+03 -6.447900247409e+03 2.158322163940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.84D+02 7.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.37D+02 1.89D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.05D+00 1.38D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.17D-03 2.32D-03. 84 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D-07 2.44D-05. 18 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.78D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.89D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.255 27.758 234.364 -25.963 7.652 149.210 371.448 42.417 462.942 -89.441 27.484 323.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3097.800S Sat Dec 2 05:21:15 2017 -88.11195 -18.81358 -18.77082 -18.74849 -14.06040 -10.04217 -10.01649 -9.97152 -9.96367 -9.95802 -9.95220 -9.92917 -9.92894 -9.92646 -9.92532 -9.92151 -9.91953 -9.91865 -9.91798 -9.91719 -9.91532 -7.71324 -5.73627 -5.73170 -5.72232 -1.01983 -0.96498 -0.93935 -0.89065 -0.80005 -0.79309 -0.74434 -0.73556 -0.70408 -0.69469 -0.68433 -0.65257 -0.63454 -0.59433 -0.57916 -0.55881 -0.54917 -0.53333 -0.51229 -0.50106 -0.46870 -0.44920 -0.44686 -0.44166 -0.43629 -0.42376 -0.41899 -0.40844 -0.40769 -0.40030 -0.39102 -0.38347 -0.37396 -0.36370 -0.36286 -0.35318 -0.34497 -0.33936 -0.33626 -0.33123 -0.32251 -0.31968 -0.31175 -0.30532 -0.27950 -0.27561 -0.27164 -0.24530 -0.24104 -0.23811 -0.22067 -0.21384 -0.19605 -0.06855 -0.05898 -0.05497 -0.05141 -0.04678 -0.02686 -0.00821 0.01660 0.03653 0.07349 0.08262 0.08612 0.09609 0.10828 0.11283 0.11865 0.12741 0.12891 0.13224 0.13612 0.13857 0.14412 0.14659 0.15663 0.16741 0.17219 0.17769 0.18569 0.20122 0.20674 0.21126 0.21842 0.22348 0.23034 0.24417 0.25510 0.25738 0.26101 0.26399 0.27792 0.27912 0.28555 0.28966 0.29818 0.31502 0.32159 0.32270 0.32565 0.33189 0.34196 0.34369 0.35038 0.35300 0.35545 0.35597 0.36350 0.37123 0.37329 0.38075 0.38468 0.38841 0.39851 0.40284 0.40668 0.41856 0.42728 0.43196 0.43293 0.43862 0.43993 0.45709 0.46509 0.47128 0.47640 0.49148 0.50400 0.50622 0.51080 0.52584 0.52965 0.55627 0.56156 0.57117 0.57303 0.59237 0.59776 0.60441 0.60886 0.61486 0.63387 0.64948 0.66579 0.67494 0.68252 0.68789 0.70009 0.72960 0.73156 0.74640 0.74965 0.77002 0.79113 0.80748 0.81565 0.82552 0.84182 0.85835 0.87105 0.88413 0.90312 0.91571 0.91843 0.92419 0.93673 0.94946 0.96483 0.97945 0.98411 1.00131 1.00803 1.02100 1.04680 1.10990 1.11443 1.12987 1.14205 1.16527 1.18253 1.19817 1.22542 1.23079 1.26955 1.29321 1.30271 1.39636 1.43763 1.46824 1.54217 1.56388 1.68163 1.69704 5.12136 5.14535 5.23989 7.49079 22.26408 22.33354 22.37107 22.45463 22.50929 22.54702 22.55503 22.57171 22.59654 22.63386 22.65159 22.65713 22.66163 22.67790 22.75864 22.77383 31.54796 41.44734 41.52305 41.55465 191.75793 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 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.247606 -0.243115 -0.412555 -0.245629 -0.351503 0.463818 0.496080 -0.348971 -0.341130 0.172754 -0.501178 -0.305792 -0.301158 -0.497079 -0.260457 -0.262806 -0.233813 -0.230125 -0.239508 -0.238185 0.189710 0.266072 0.262375 0.258743 0.273422 0.260717 0.297042 0.254160 0.251311 0.237893 0.233528 0.237012 0.233963 0.376797 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 S O O O N C C C C C C C C C C C C C C C C 0.247606 -0.243115 -0.035758 -0.245629 -0.351503 0.463818 0.496080 -0.348971 -0.341130 0.172754 0.027270 -0.047049 -0.027736 0.060680 -0.006297 -0.011495 0.004080 0.003403 -0.002496 -0.004222 0.189710 0.00000 -4.36799303e-01 9.13970548e-01 -1.15291187e-01 2.26254944e+02 2.77582024e+01 2.34363512e+02 -2.59633282e+01 7.65220536e+00 1.49209946e+02 -4.5929 -0.0005 0.0013 0.0013 3.0273 4.3826 24.4694 35.6446 46.0943 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 24.4597 35.6356 46.0892 61.0185 75.4117 89.1477 100.3894 127.9510 155.5441 167.0789 199.0661 246.9907 263.2186 310.7473 329.7465 359.2191 370.3587 394.9096 422.2201 441.1632 460.0187 466.0517 511.4305 515.1070 522.9072 528.6293 574.8772 594.4859 628.4018 646.8277 652.1754 672.0580 684.1540 717.6442 727.0681 746.8458 757.2653 764.8020 799.3461 858.9635 864.3529 883.1566 897.8597 940.2901 945.4376 962.4836 983.5616 983.9721 1014.8544 1020.7670 1030.6174 1039.8343 1051.5990 1059.0546 1094.4200 1122.3731 1130.1766 1156.4402 1172.3092 1173.6597 1179.5523 1235.3913 1239.1546 1250.1786 1260.7085 1277.3622 1294.1563 1337.3447 1371.2394 1375.9723 1380.0324 1426.3281 1431.5151 1441.8637 1452.4861 1453.4440 1468.3522 1572.8214 1585.2097 1586.9452 1590.9842 1607.5927 1661.1718 2996.0858 3005.2700 3062.5544 3082.1191 3137.3554 3137.9282 3147.1920 3150.4711 3158.7481 3167.2060 3173.5663 3191.7927 3512.7380 7.6106 9.4589 6.3948 6.4421 5.4474 4.5646 2.9023 3.0771 5.0626 5.1774 5.8687 5.6806 6.7353 5.5577 5.1676 9.4510 6.6074 7.6726 8.0592 3.3985 3.6306 3.9572 2.5572 3.6380 3.6220 4.3901 3.6559 4.2760 4.3453 2.8233 2.2023 6.3060 6.0952 4.4001 4.2762 5.2269 1.2509 1.3558 1.7045 1.3996 1.3673 4.8439 4.0783 1.4674 1.3829 5.0738 1.3235 1.3246 2.1878 5.3787 2.8358 2.9276 2.4525 3.2576 2.4378 1.6654 1.6838 1.3574 1.1284 1.0636 1.7315 1.6373 1.4921 2.0871 1.4234 1.7311 2.3096 1.9024 6.0940 2.3318 10.9625 2.1970 2.2529 1.0765 1.1933 2.2316 2.6086 6.6817 6.5155 7.2917 7.9896 7.4447 8.0538 1.0647 1.0627 1.0950 1.0973 1.0858 1.0855 1.0898 1.0916 1.0951 1.0982 1.1009 1.0962 1.0639 0.0027 0.0071 0.0080 0.0141 0.0183 0.0214 0.0172 0.0297 0.0722 0.0852 0.1370 0.2042 0.2749 0.3162 0.3311 0.7185 0.5340 0.7050 0.8465 0.3897 0.4527 0.5064 0.3941 0.5687 0.5835 0.7228 0.7119 0.8904 1.0110 0.6960 0.5519 1.6781 1.6809 1.3352 1.3319 1.7177 0.4227 0.4673 0.6417 0.6084 0.6019 2.2260 1.9371 0.7644 0.7283 2.7693 0.7544 0.7556 1.3276 3.3020 1.7747 1.8651 1.5979 2.1527 1.7203 1.2360 1.2672 1.0695 0.9137 0.8632 1.4194 1.4723 1.3499 1.9219 1.3329 1.6642 2.2791 2.0047 6.7512 2.6011 12.3010 2.6334 2.7201 1.3186 1.4832 2.7776 3.3137 9.7386 9.6466 10.8194 11.9154 11.3357 13.0942 5.6310 5.6549 6.0511 6.1417 6.2971 6.2976 6.3598 6.3834 6.4376 6.4907 6.5330 6.5795 7.7347 0.2610 1.6345 0.5559 2.7495 0.0367 3.0091 0.6110 1.3645 2.2770 4.8397 1.7345 0.1124 7.5993 1.5773 1.7836 0.3119 3.0142 0.2748 5.5901 0.2328 31.9457 14.8246 42.7743 10.6471 0.7660 48.5407 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