Gaussian 09 GINC-KIMIK2064 CBGUSER 000253879 EM64L-G09RevD.01 14-Feb-2018 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 191.55079999999992 0 1 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14457.inp" -scrdir="/scratch/" chk=000253879.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253879 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 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 11 12 8 12 24 11 25 26 7 8 14 15 9 10 16 11 17 18 19 20 21 22 23 13 27 28 1.7722 1.2188 1.2242 1.4847 1.3862 1.0195 1.3869 1.0086 1.0173 1.5428 1.5335 1.1091 1.1146 1.5327 1.5321 1.1229 1.5532 1.1291 1.0966 1.0955 1.096 1.0944 1.0961 1.0966 1.5179 1.114 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 11 11 25 7 7 7 8 8 14 6 6 6 9 9 10 4 4 4 6 6 11 7 7 7 18 18 19 7 7 7 21 21 22 2 2 5 3 3 4 1 1 1 12 12 27 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 24 24 25 26 26 8 14 15 14 15 15 9 10 16 10 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 8 8 4 13 13 12 27 28 27 28 28 120.6944 116.316 122.2458 119.7239 122.2405 116.6561 115.0593 109.9367 108.8994 110.4417 108.2341 103.6198 111.5894 112.4027 106.3079 110.8782 107.7549 107.6106 111.2944 107.9047 109.1407 109.7551 109.8004 108.8923 111.974 111.5861 111.1555 107.5568 106.9664 107.3477 111.7968 112.2403 110.926 107.7321 107.1794 106.6843 121.135 123.6282 115.1819 121.6969 121.5041 116.7269 110.9365 108.687 109.1771 109.4127 111.2926 107.2292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 24 24 24 8 8 24 24 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 4 4 6 6 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 12 12 12 12 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 6 11 17 6 11 17 3 13 3 13 2 8 2 8 9 10 16 9 10 16 9 10 16 4 11 17 4 11 17 4 11 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 5 2 5 2 5 1 27 28 1 27 28 153.0636 -86.4617 31.7231 -17.2742 103.2005 -138.6147 9.6513 -173.3932 179.405 -3.6395 5.7778 -176.8222 171.9177 -10.6823 -58.553 66.7346 -175.7773 176.0161 -58.6963 58.7918 63.1272 -171.5853 -54.0971 -82.1727 158.4487 38.7818 42.996 -76.3826 163.9505 155.7876 36.409 -83.2579 65.1503 -55.4774 -175.2751 -60.9787 178.3935 58.5958 -178.5035 60.8687 -58.929 53.0788 -68.1133 172.6488 178.7541 57.562 -61.6759 -63.633 175.1749 55.937 -105.1482 77.5246 16.2874 -161.0397 136.5079 -40.8193 -136.7653 -16.8609 101.4595 46.2729 166.1772 -75.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5907 LenP2D= 19623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.73D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00297 0.00337 0.00362 0.00429 0.00559 0.00853 0.01266 0.01859 0.02050 0.02989 0.03426 0.03512 0.03631 0.04548 0.04693 0.04788 0.04835 0.05011 0.05361 0.05405 0.05522 0.05548 0.05734 0.06391 0.06873 0.07209 0.09062 0.12757 0.14087 0.15249 0.15992 0.15998 0.15999 0.16001 0.16002 0.16018 0.16028 0.16070 0.16261 0.17801 0.18254 0.19046 0.19507 0.20104 0.22700 0.23968 0.24422 0.24763 0.25040 0.25532 0.27171 0.28900 0.29139 0.29289 0.29853 0.30637 0.31201 0.31520 0.32144 0.32341 0.32641 0.32724 0.33786 0.33998 0.34095 0.34105 0.34164 0.34282 0.34488 0.43037 0.44361 0.46119 0.47319 0.48146 0.52760 0.75068 0.94085 RFO step: Lambda=-1.08272904D-07. 1 2 3 0.00178563 0.00000148 0.00000000 0.00000097 0.00000038 0.00000038 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 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 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 3.57825 2.39143 2.42185 2.80461 2.57138 1.93753 2.60253 1.92793 1.94724 2.93916 2.91445 2.09635 2.08800 2.92639 2.92682 2.09912 2.96645 2.09282 2.09167 2.08977 2.08931 2.09167 2.08900 2.08957 2.88460 2.07775 2.07870 2.15287 2.06256 2.06627 2.06809 2.10168 2.11257 2.03799 1.91578 1.90348 1.89944 1.86350 1.83204 1.95782 1.99154 1.83406 1.93355 1.86949 1.86811 1.93693 1.92918 1.86006 1.93641 1.93670 1.86177 1.95010 1.94397 1.93052 1.88464 1.86845 1.88305 1.94971 1.94858 1.92578 1.88433 1.87670 1.87560 2.15752 2.14342 1.98210 2.16534 2.03762 2.08020 2.00548 1.85488 1.84989 1.91000 1.91930 1.92214 2.71369 -1.41335 0.60316 -0.36821 1.78793 -2.47874 0.08555 -3.06421 -3.11585 0.01758 0.02724 -3.13215 3.12509 -0.03430 -1.08386 1.13316 -3.10910 3.02760 -1.03856 1.00236 1.02936 -3.03679 -0.99587 -1.38205 2.74914 0.68264 0.79794 -1.35406 2.86264 2.76696 0.61496 -1.45153 1.19600 -0.91343 -3.00749 -1.05180 3.12196 1.02790 -3.08346 1.09030 -1.00376 0.91207 -1.19992 2.99872 3.14159 1.02960 -1.05494 -1.10908 3.06212 0.97758 -2.02383 1.13539 0.13262 -2.99135 2.24392 -0.88005 -3.07351 -0.98889 1.12466 0.07565 2.16028 -2.00936 -0.00001 0.00008 0.00006 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00006 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00046 -0.00001 0.00005 0.00001 -0.00007 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00010 -0.00001 -0.00002 -0.00003 0.00007 -0.00006 -0.00002 0.00001 0.00001 -0.00008 0.00010 -0.00006 0.00008 -0.00004 0.00001 -0.00011 0.00006 0.00003 -0.00004 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00004 -0.00007 0.00004 -0.00013 0.00009 -0.00006 -0.00013 -0.00018 0.00013 0.00014 0.00010 0.00006 0.00013 0.00008 0.00039 0.00046 0.00040 -0.00002 0.00022 -0.00034 -0.00010 0.00003 0.00003 0.00020 0.00021 0.00091 0.00081 0.00085 0.00078 0.00067 0.00072 0.00075 0.00064 0.00069 -0.00080 -0.00083 -0.00080 -0.00066 -0.00069 -0.00066 -0.00063 -0.00066 -0.00063 -0.00017 -0.00015 -0.00017 -0.00013 -0.00010 -0.00012 -0.00015 -0.00012 -0.00014 0.00007 -0.00001 0.00004 -0.00007 -0.00015 -0.00010 0.00000 -0.00008 -0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00013 0.00016 -0.00023 -0.00035 -0.00006 -0.00037 0.00008 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00003 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00010 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00004 -0.00007 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00010 0.00014 -0.00016 -0.00003 0.00000 -0.00006 -0.00001 0.00017 -0.00004 -0.00006 0.00005 -0.00013 0.00012 -0.00012 0.00020 -0.00010 -0.00010 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00007 0.00007 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00022 0.00017 0.00013 0.00030 0.00010 -0.00021 -0.00014 -0.00016 -0.00046 -0.00058 -0.00053 0.00052 0.00039 0.00044 0.00077 0.00056 -0.00021 -0.00042 -0.00005 -0.00010 -0.00031 -0.00035 0.00100 0.00106 0.00097 0.00085 0.00091 0.00082 0.00094 0.00100 0.00091 0.00091 0.00105 0.00117 0.00114 0.00128 0.00141 0.00105 0.00120 0.00132 0.00033 0.00035 0.00036 0.00015 0.00017 0.00018 0.00031 0.00032 0.00034 -0.00010 -0.00022 -0.00020 -0.00002 -0.00014 -0.00012 -0.00006 -0.00019 -0.00017 -0.00002 0.00003 -0.00002 0.00003 -0.00019 -0.00015 -0.00013 0.00019 -0.00024 0.00006 0.00038 -0.00004 0.00009 0.00007 0.00007 0.00001 -0.00010 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00013 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00014 0.00000 0.00002 -0.00010 0.00009 -0.00006 -0.00008 0.00004 0.00003 0.00002 0.00023 -0.00023 0.00005 -0.00004 -0.00005 -0.00012 0.00023 -0.00001 -0.00010 0.00013 -0.00013 0.00016 -0.00015 0.00020 -0.00005 -0.00013 -0.00003 -0.00006 -0.00001 0.00004 0.00001 0.00004 -0.00001 0.00004 0.00007 -0.00010 0.00009 -0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00009 -0.00035 0.00026 0.00006 0.00017 -0.00009 -0.00008 0.00000 -0.00007 -0.00039 -0.00045 -0.00046 0.00091 0.00085 0.00085 0.00076 0.00078 -0.00054 -0.00052 -0.00002 -0.00006 -0.00010 -0.00015 0.00191 0.00186 0.00182 0.00163 0.00158 0.00154 0.00169 0.00164 0.00160 0.00010 0.00022 0.00038 0.00048 0.00060 0.00075 0.00042 0.00054 0.00069 0.00016 0.00020 0.00020 0.00002 0.00007 0.00006 0.00016 0.00020 0.00020 -0.00003 -0.00023 -0.00016 -0.00009 -0.00029 -0.00022 -0.00007 -0.00026 -0.00020 -0.00006 -0.00001 0.00000 0.00005 -0.00020 -0.00015 -0.00014 0.00005 -0.00008 -0.00017 0.00003 -0.00010 3.57835 2.39150 2.42192 2.80462 2.57128 1.93752 2.60251 1.92794 1.94718 2.93914 2.91440 2.09634 2.08802 2.92639 2.92683 2.09912 2.96632 2.09283 2.09168 2.08976 2.08932 2.09170 2.08901 2.08957 2.88446 2.07776 2.07872 2.15277 2.06265 2.06621 2.06801 2.10172 2.11260 2.03801 1.91601 1.90325 1.89949 1.86346 1.83199 1.95770 1.99177 1.83405 1.93345 1.86961 1.86798 1.93709 1.92903 1.86026 1.93636 1.93657 1.86173 1.95004 1.94396 1.93056 1.88465 1.86850 1.88303 1.94974 1.94866 1.92567 1.88442 1.87663 1.87556 2.15755 2.14343 1.98207 2.16542 2.03728 2.08046 2.00555 1.85505 1.84980 1.90991 1.91930 1.92207 2.71330 -1.41380 0.60270 -0.36730 1.78878 -2.47790 0.08631 -3.06342 -3.11639 0.01706 0.02722 -3.13221 3.12499 -0.03445 -1.08196 1.13503 -3.10728 3.02923 -1.03698 1.00390 1.03105 -3.03515 -0.99427 -1.38195 2.74936 0.68302 0.79842 -1.35346 2.86338 2.76738 0.61550 -1.45084 1.19616 -0.91322 -3.00729 -1.05177 3.12203 1.02797 -3.08330 1.09050 -1.00356 0.91204 -1.20015 2.99856 3.14150 1.02932 -1.05516 -1.10914 3.06186 0.97738 -2.02389 1.13538 0.13262 -2.99130 2.24372 -0.88020 -3.07366 -0.98883 1.12458 0.07548 2.16031 -2.00946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000020 0.007225 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.845113e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 11 12 8 12 24 11 25 26 7 8 14 15 9 10 16 11 17 18 19 20 21 22 23 13 27 28 1.8935 1.2655 1.2816 1.4841 1.3607 1.0253 1.3772 1.0202 1.0304 1.5553 1.5423 1.1093 1.1049 1.5486 1.5488 1.1108 1.5698 1.1075 1.1069 1.1059 1.1056 1.1069 1.1055 1.1058 1.5265 1.0995 1.1 -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 = 0.0|-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 8 8 12 11 11 25 7 7 7 8 8 14 6 6 6 9 9 10 4 4 4 6 6 11 7 7 7 18 18 19 7 7 7 21 21 22 2 2 5 3 3 4 1 1 1 12 12 27 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 24 24 25 26 26 8 14 15 14 15 15 9 10 16 10 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 8 8 4 13 13 12 27 28 27 28 28 123.3503 118.1759 118.3884 118.4927 120.4173 121.0415 116.7683 109.7661 109.0612 108.8299 106.7708 104.9684 112.1748 114.1068 105.0838 110.7842 107.1137 107.0349 110.9779 110.5337 106.5737 110.948 110.9646 106.6714 111.7324 111.3813 110.6104 107.9818 107.0545 107.8907 111.71 111.6456 110.3388 107.964 107.5267 107.4638 123.6167 122.8092 113.5659 124.0647 116.7472 119.1865 114.9057 106.277 105.9908 109.4347 109.9679 110.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 24 24 24 8 8 24 24 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 4 4 6 6 17 17 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 8 8 8 8 8 8 12 12 12 12 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 6 11 17 6 11 17 3 13 3 13 2 8 2 8 9 10 16 9 10 16 9 10 16 4 11 17 4 11 17 4 11 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 5 2 5 2 5 1 27 28 1 27 155.4832 -80.9788 34.5585 -21.0969 102.4411 -142.0216 4.9017 -175.5662 -178.5251 1.0071 1.5607 -179.4588 179.0544 -1.9651 -62.1008 64.9255 -178.1384 173.4688 -59.5049 57.4312 58.9782 -173.9955 -57.0594 -79.1859 157.5138 39.1126 45.7185 -77.5818 164.017 158.535 35.2348 -83.1665 68.5258 -52.3354 -172.3163 -60.2635 178.8753 58.8945 -176.6693 62.4695 -57.5114 52.2575 -68.7504 171.8141 180.0 58.992 -60.4435 -63.5455 175.4465 56.0111 -115.9569 65.0532 7.5983 -171.3915 128.5669 -50.4229 -176.0993 -56.6591 64.4382 4.3347 123.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.55079999999992 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.248143 0.000000 3.759795 4.478917 0.000000 3.022923 3.313931 2.281113 0.000000 5.892401 2.270845 2.912833 3.092532 0.000000 4.917831 2.800763 4.247898 2.491903 3.764122 0.000000 4.953613 4.314486 4.802133 3.282093 4.974163 1.542812 0.000000 4.380418 2.448369 2.803890 1.484683 2.483735 1.533504 2.595399 0.000000 5.738159 4.887677 4.852406 4.010097 5.076096 2.543533 1.532689 3.080952 0.000000 3.811052 5.224981 4.684988 3.160723 5.634226 2.555255 1.532105 3.176355 2.523930 0.000000 5.466054 1.218769 3.302870 2.456544 1.386870 2.524715 3.904493 1.553200 4.299374 4.669679 0.000000 2.714305 4.285079 1.224237 1.386160 3.305382 3.749243 4.318556 2.495352 4.733846 3.978797 3.242747 0.000000 1.772224 5.508092 2.396883 2.473493 4.659751 4.893599 5.314583 3.859666 5.887877 4.586522 4.593797 1.517937 0.000000 4.784543 2.893670 4.745334 2.634842 4.248085 1.109064 2.185678 2.183952 3.501083 2.798795 2.912658 4.013166 4.920825 0.000000 6.010986 2.503095 4.936340 3.401333 3.807772 1.114637 2.176400 2.159568 2.806168 3.501816 2.561552 4.613344 5.861331 1.747751 0.000000 5.772266 4.793900 5.896880 4.228101 5.816873 2.148027 1.122875 3.516460 2.158615 2.156194 4.635787 5.361100 6.288407 2.466784 2.421827 0.000000 4.680502 3.235935 2.535191 2.139699 2.642267 2.190755 2.714596 1.129053 2.609030 3.314641 2.196091 2.638526 4.093262 3.104124 2.667250 3.744410 0.000000 5.336059 4.874653 4.001342 3.631865 4.570846 2.858272 2.193077 2.811419 1.096629 2.804687 4.051864 4.071089 5.270873 3.876321 3.258720 3.094416 2.011944 0.000000 6.661348 4.694066 5.355666 4.576561 5.014876 2.776022 2.187387 3.370830 1.095487 3.487284 4.258487 5.362853 6.647125 3.781575 2.586900 2.512080 2.907959 1.768462 0.000000 6.165713 5.967073 5.645081 4.879681 6.136476 3.500694 2.182373 4.111785 1.095969 2.773258 5.387094 5.512119 6.527929 4.340800 3.781163 2.493167 3.604298 1.762152 1.765564 0.000000 3.522231 5.253478 5.046859 3.187481 5.913973 2.776445 2.188634 3.484609 3.488052 1.094360 4.848888 4.127227 4.503546 2.568365 3.763619 2.530232 3.924037 3.808371 4.344701 3.791100 0.000000 3.073183 5.269242 3.812163 2.662638 5.243667 2.900160 2.195443 2.956359 2.781627 1.096086 4.498478 3.152268 3.716946 3.267346 3.923967 3.093155 2.918328 2.615499 3.804072 3.106025 1.769094 0.000000 4.404700 6.251348 5.532126 4.209749 6.632425 3.505759 2.179428 4.198350 2.794424 1.096567 5.701984 4.891868 5.382448 3.769766 4.326308 2.467766 4.178920 3.180938 3.793769 2.594880 1.763230 1.758979 0.000000 2.702404 3.649496 3.201086 1.019511 3.920997 2.569206 3.284171 2.141437 4.336407 2.932478 3.076457 2.113973 2.659880 2.307461 3.563311 4.064283 2.959238 4.165242 4.966454 5.121149 2.617445 2.643328 3.981073 0.000000 6.718322 2.524521 3.727950 3.977602 1.008602 4.582428 5.875848 3.419476 5.985333 6.591372 2.080335 4.150581 5.393303 4.971813 4.482577 6.649894 3.630074 5.517602 5.821117 7.055834 6.817202 6.233314 7.602522 4.731107 0.000000 5.502756 3.187223 2.105419 2.999538 1.017304 4.119200 5.115680 2.655095 5.077509 5.585226 2.112732 2.798921 4.143280 4.687380 4.350514 6.078024 2.513668 4.381649 5.154784 6.070280 5.949112 5.014855 6.534215 3.951655 1.724191 0.000000 2.376294 6.356423 2.546514 3.386878 5.183369 5.767011 6.069319 4.635150 6.434077 5.302290 5.347547 2.160809 1.113971 5.916410 6.712433 7.094485 4.643365 5.683252 7.211411 6.999985 5.351449 4.317742 5.985379 3.713930 5.885933 4.489260 0.000000 2.380010 5.519093 3.023987 2.904247 4.788704 5.344836 5.986222 4.317418 6.696670 5.339154 4.753451 2.181540 1.109758 5.199400 6.252414 6.894718 4.746630 6.144102 7.383109 7.410539 5.087776 4.591835 6.202470 2.937152 5.367466 4.392680 1.790203 0.000000 0.7314736 0.5199735 0.3623829 -10.02496 -9.99996 -9.97399 -9.95522 -9.90671 -9.90013 -9.88108 -9.87849 -9.19707 -7.02275 -7.00884 -7.00847 -0.99836 -0.97081 -0.86710 -0.82221 -0.81526 -0.74317 -0.69069 -0.65176 -0.61982 -0.60126 -0.56064 -0.52874 -0.50989 -0.48713 -0.47030 -0.45369 -0.44486 -0.42995 -0.41064 -0.40065 -0.38524 -0.37973 -0.37862 -0.36501 -0.35449 -0.34694 -0.34264 -0.33194 -0.31779 -0.29397 -0.28770 -0.28555 -0.28141 -0.27626 -0.24853 -0.23212 -0.22479 -0.20108 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71635 -18.76112 -18.73342 -14.04240 -14.00538 -10.02496 -9.99996 -9.97399 -9.95522 -9.90671 -9.90013 -9.88108 -9.87849 -9.19707 -7.02275 -7.00884 -7.00847 -0.99836 -0.97081 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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-88.4984 -8.4617 -6.3056 -1.8979 -6.5838 7.7040 -1.1202 -8.4617 -6.3056 -1.8979 16.5294 -64.2008 35.4267 -7.8834 -12.4464 33.1250 -7.0833 -11.1182 24.1825 19.6897 -2127.0015 -1425.0384 -514.9251 -82.3414 143.5713 64.7308 26.8865 147.2022 60.2085 -594.0061 -460.7212 -344.1037 5.8425 10.5422 7.2845 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 0 191.55079999999992 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.137513 0.000000 4.073719 4.636958 0.000000 3.035920 3.473249 2.334010 0.000000 5.646504 2.329795 2.861415 3.003310 0.000000 5.002114 2.836775 4.347987 2.494022 3.794977 0.000000 5.330331 4.347342 4.931595 3.289712 5.041085 1.555336 0.000000 4.483796 2.493682 2.901614 1.484138 2.467701 1.542262 2.637867 0.000000 6.373109 4.898127 5.076163 4.082551 5.252417 2.575911 1.548580 3.184119 0.000000 4.371451 5.348220 4.811657 3.198747 5.678118 2.604930 1.548808 3.248652 2.549330 0.000000 5.364724 1.265492 3.386935 2.510225 1.377201 2.563959 3.962573 1.569776 4.395059 4.765903 0.000000 2.889637 4.407240 1.281587 1.360716 3.180336 3.754555 4.355345 2.504928 4.869640 4.035695 3.266958 0.000000 1.893531 5.683801 2.394459 2.491472 4.522065 4.922540 5.364903 3.890972 6.029221 4.656402 4.643289 1.526463 0.000000 4.637650 2.974031 4.815005 2.627537 4.220099 1.109341 2.194699 2.171089 3.527930 2.856571 2.940884 3.986425 4.923444 0.000000 6.036703 2.453131 5.015762 3.389974 3.866649 1.104924 2.182291 2.140755 2.803000 3.538666 2.569512 4.600703 5.873172 1.756326 0.000000 6.030667 4.783948 6.002563 4.204300 5.867284 2.133576 1.110805 3.527771 2.155080 2.154229 4.664911 5.362584 6.301657 2.441551 2.426097 0.000000 4.997079 3.207041 2.608487 2.089701 2.637591 2.197110 2.780943 1.107472 2.769770 3.385592 2.165218 2.631399 4.100599 3.087688 2.650256 3.794375 0.000000 6.088675 4.945801 4.264073 3.746013 4.792114 2.920055 2.211920 2.959690 1.106864 2.822605 4.194448 4.258652 5.452881 3.937190 3.280165 3.096160 2.219337 0.000000 7.184461 4.628021 5.564098 4.627560 5.206021 2.787066 2.206736 3.445259 1.105857 3.520714 4.319835 5.475336 6.767159 3.785394 2.561630 2.523673 3.047224 1.789923 0.000000 6.940361 5.979300 5.907882 4.968694 6.331864 3.531891 2.196787 4.227541 1.105616 2.793988 5.493753 5.683701 6.706133 4.361172 3.777327 2.479187 3.790028 1.779144 1.787879 0.000000 3.807026 5.410498 5.126120 3.200032 5.911631 2.830547 2.211840 3.536436 3.524231 1.106864 4.939655 4.129285 4.514992 2.636143 3.819321 2.535252 3.964778 3.844103 4.386998 3.817043 0.000000 3.862710 5.419712 3.943320 2.730720 5.283075 2.954904 2.209958 3.042696 2.810626 1.105451 4.607170 3.245659 3.827408 3.338129 3.954890 3.093034 2.980709 2.632044 3.836788 3.144282 1.789392 0.000000 5.139414 6.356275 5.695215 4.268626 6.701407 3.549799 2.193628 4.282124 2.802451 1.105755 5.801755 4.990090 5.498655 3.821370 4.353465 2.464316 4.278068 3.178111 3.814655 2.592001 1.784660 1.782802 0.000000 2.465814 3.848469 3.231092 1.025297 3.822540 2.610452 3.324290 2.165851 4.430986 3.002032 3.145644 2.056552 2.628172 2.337550 3.595467 4.067610 2.945059 4.293647 5.041092 5.224286 2.656684 2.745277 4.066788 0.000000 6.420607 2.569463 3.692630 3.940365 1.020217 4.620438 5.944195 3.414969 6.140306 6.652963 2.068350 4.071455 5.301992 4.966902 4.537585 6.701465 3.615326 5.715190 5.979504 7.230509 6.845146 6.293890 7.682915 4.683359 0.000000 5.297708 3.245057 1.954959 2.816695 1.030433 4.088832 5.118437 2.586021 5.219337 5.544265 2.096533 2.582040 3.912799 4.594348 4.358502 6.067412 2.468507 4.573190 5.327694 6.238737 5.849888 4.964369 6.527918 3.757428 1.785168 0.000000 2.441601 6.535666 2.678963 3.223079 5.245286 5.508547 5.688459 4.512455 6.177449 4.813848 5.422474 2.157746 1.099500 5.631619 6.489107 6.662982 4.494230 5.500954 7.004939 6.722864 4.806822 3.848747 5.493779 3.422120 6.062842 4.500791 0.000000 2.437839 5.947506 2.739068 3.178970 4.608152 5.666339 6.294249 4.519220 6.960512 5.691342 4.949994 2.164926 1.100002 5.605779 6.536337 7.218492 4.781009 6.361191 7.617905 7.700995 5.495147 4.897053 6.570791 3.335107 5.222840 4.010049 1.803161 0.000000 0.6911093 0.4863607 0.3550658 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5884 LenP2D= 19466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.91D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1032.71381743297 -1032.60154025587 0.112277177101 -1032.93180384421 -0.330263588339 -1032.96090004709 -0.029096202878 -1033.06775378778 -0.106853740688 -1033.07197782603 -0.004224038258 -1033.07277621948 -0.000798393442 -1033.07303237282 -0.000256153345 -1033.07304150671 -0.000009133887 -1033.07309912173 -0.000057615024 -1033.07309895439 0.000000167345 -1033.07309932920 -0.000000374815 -1033.07309947323 -0.000000144029 -1033.07309950574 -0.000000032509 -1033.07309950676 -0.000000001025 -1033.07309950690 -0.000000000136 -1033.07309950694 -0.000000000044 -1033.07309950694 0.000000000008 -1033.07309951 18 1.029639310208e+03 -4.346892785450e+03 1.326347453326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14534737e-01 1.13712451e-01 -1.24088162e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014892525 0.035511559 -0.024724444 -0.048927829 -0.006211249 -0.048142617 -0.006291678 -0.024358175 0.065493096 0.002040867 0.002336303 0.009026509 0.010175116 0.004627702 0.002691039 -0.011358453 0.001765071 -0.003260965 -0.005374388 0.004540059 -0.006499234 0.001087148 -0.001690930 0.006137654 -0.002140294 0.003079268 0.001826305 0.002575480 0.004588421 0.001704043 0.035424059 -0.002000265 0.048553648 -0.005570261 0.017524348 -0.059308857 0.006192472 -0.035961310 0.018406818 0.001716562 -0.001168271 0.000209687 0.005804457 -0.000636764 0.001269909 0.004094288 -0.004669713 0.003527050 0.001466844 -0.007234788 -0.013723347 0.004314560 -0.002496339 0.003485287 -0.006813666 -0.001766864 0.001508564 0.001549880 0.006079732 0.001063793 0.001327241 -0.001458422 -0.007814287 0.002907156 -0.003465049 0.002780297 0.000432619 0.006454188 0.000978383 0.004335398 0.000852151 -0.001358353 -0.008890034 -0.007591878 -0.003949221 0.006137085 0.007334230 0.002692935 -0.008900287 0.002248072 -0.004035166 -0.002206869 0.003768913 0.001461475 0.065493096 0.016348054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.09234763963 -1033.09236902559 -0.000021385958 -1033.09236850681 0.000000518780 -1033.09236912229 -0.000000615484 -1033.09236914236 -0.000000020073 -1033.09236914520 -0.000000002840 -1033.09236914547 -0.000000000267 -1033.09236914547 0.000000000003 -1033.09236914552 -0.000000000047 -1033.09236915 9 1.029008889058e+03 -4.311837171210e+03 1.309103991489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717141 -18.764741 -18.736500 -14.055802 -14.014643 -10.032695 -10.005580 -9.984727 -9.962215 -9.911726 -9.903878 -9.887719 -9.887173 -9.195712 -7.021371 -7.008280 -7.007321 -0.976545 -0.947273 -0.874934 -0.824198 -0.794332 -0.742186 -0.696097 -0.661245 -0.618931 -0.605886 -0.566632 -0.534111 -0.513635 -0.493920 -0.470050 -0.454918 -0.444976 -0.437887 -0.402714 -0.397556 -0.385146 -0.380803 -0.372054 -0.361447 -0.353172 -0.344477 -0.341371 -0.333260 -0.321993 -0.294676 -0.290643 -0.289748 -0.284949 -0.278592 -0.252226 -0.237005 -0.228357 -0.202872 -0.056631 -0.052856 -0.028925 0.055094 0.069983 0.078001 0.083127 0.092501 0.103442 0.112778 0.125290 0.126259 0.140187 0.143182 0.150858 0.152883 0.158138 0.165342 0.182385 0.184966 0.197036 0.200600 0.203201 0.206966 0.225685 0.234424 0.242797 0.244974 0.259875 0.270860 0.285701 0.290666 0.305351 0.308334 0.325058 0.330300 0.336007 0.345159 0.354180 0.372292 0.378146 0.396187 0.400601 0.427148 0.440224 0.441874 0.459746 0.470516 0.477984 0.488031 0.497009 0.505757 0.530079 0.561896 0.584696 0.592168 0.620542 0.632837 0.658470 0.688955 0.713444 0.722353 0.750657 0.771652 0.803318 0.805129 0.819990 0.853923 0.870452 0.881738 0.898394 0.916714 0.950430 0.967614 0.988338 0.994735 1.012435 1.032983 1.045681 1.068085 1.075278 1.084688 1.110762 1.124975 1.152850 1.166360 1.178286 1.221285 1.240639 1.288373 1.320197 1.377148 1.388768 1.503185 1.651695 1.681913 5.877326 5.892438 5.907380 8.665230 22.356748 22.439044 22.503484 22.551263 22.594493 22.627964 22.653394 22.675667 31.449998 31.494908 41.525948 41.548695 217.542073 137.017108 29.117876 29.117668 22.044692 22.045278 15.957913 15.958195 15.956274 15.958059 15.960205 15.956896 15.957096 15.957184 21.398473 20.480108 20.496831 20.498362 2.407474 2.510281 2.154761 2.125993 2.483359 1.471636 1.741459 1.948576 1.338667 1.442862 1.680552 1.658160 1.356176 1.378081 1.396598 1.273260 1.264361 1.496983 1.128867 1.672215 1.155802 1.215835 2.259149 1.735866 1.393537 1.823150 1.253347 1.453710 1.113875 1.804432 1.553167 1.524312 1.405305 2.175581 2.111651 2.391330 2.007326 2.318530 2.409137 2.284968 2.179811 1.375011 1.290097 1.336385 1.287462 1.126848 1.170141 1.349080 1.480678 1.170494 1.133877 1.045357 1.254210 1.449655 1.658563 1.570731 1.398000 1.424155 1.492524 1.301955 1.655124 1.494632 1.386947 1.589775 1.740264 1.312858 1.449592 1.330328 1.428981 1.385464 1.401138 1.525402 1.742425 1.553596 1.956042 1.463736 1.830761 2.176665 2.222170 1.691387 1.848888 2.325589 1.943257 2.506790 2.668156 2.316389 2.862263 2.801641 2.378875 2.937465 2.019846 2.032575 3.023210 2.368139 2.328062 2.263880 2.206105 3.033538 2.514267 2.660856 2.660407 2.656567 2.667733 2.805160 2.875491 2.925971 2.988922 2.999681 2.831796 2.943950 3.081265 3.169079 3.045925 2.796632 2.926041 2.916322 2.973661 2.750303 2.677129 2.711840 2.661882 2.601939 2.680059 2.838764 2.672974 2.760928 2.695870 2.753654 3.389924 3.204561 2.827203 3.728524 5.134588 5.104680 16.518082 16.564311 16.522402 34.775899 57.409834 57.410121 57.410131 57.383791 57.399395 57.397338 57.390144 57.373314 80.073902 80.072877 105.845620 105.845491 561.751808 1.029008889058D+03 PT2104S 2018-02-14T21:57:01.000+01:00 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 Cl O O N N C C C C C C C C H H H H H H H H H H H H H H H 0.008731 -0.219665 -0.257669 -0.372735 -0.626962 -0.520262 -0.017309 -0.143649 -0.725060 -0.730476 0.198577 0.325532 -0.752839 0.221588 0.246940 0.201868 0.269277 0.210284 0.223834 0.221004 0.208746 0.231419 0.220346 0.320637 0.318030 0.358492 0.296572 0.284749 0.00000 -10.03270 -10.00558 -9.98473 -9.96222 -9.91173 -9.90388 -9.88772 -9.88717 -9.19571 -7.02137 -7.00828 -7.00732 -0.97654 -0.94727 -0.87493 -0.82420 -0.79433 -0.74219 -0.69610 -0.66125 -0.61893 -0.60589 -0.56663 -0.53411 -0.51363 -0.49392 -0.47005 -0.45492 -0.44498 -0.43789 -0.40271 -0.39756 -0.38515 -0.38080 -0.37205 -0.36145 -0.35317 -0.34448 -0.34137 -0.33326 -0.32199 -0.29468 -0.29064 -0.28975 -0.28495 -0.27859 -0.25223 -0.23700 -0.22836 -0.20287 -0.05663 -0.05286 -0.02893 0.05509 0.06998 0.07800 0.08313 0.09250 0.10344 0.11278 0.12529 0.12626 0.14019 0.14318 0.15086 0.15288 0.15814 0.16534 0.18238 0.18497 0.19704 0.20060 0.20320 0.20697 0.22569 0.23442 0.24280 0.24497 0.25987 0.27086 0.28570 0.29067 0.30535 0.30833 0.32506 0.33030 0.33601 0.34516 0.35418 0.37229 0.37815 0.39619 0.40060 0.42715 0.44022 0.44187 0.45975 0.47052 0.47798 0.48803 0.49701 0.50576 0.53008 0.56190 0.58470 0.59217 0.62054 0.63284 0.65847 0.68896 0.71344 0.72235 0.75066 0.77165 0.80332 0.80513 0.81999 0.85392 0.87045 0.88174 0.89839 0.91671 0.95043 0.96761 0.98834 0.99473 1.01243 1.03298 1.04568 1.06808 1.07528 1.08469 1.11076 1.12498 1.15285 1.16636 1.17829 1.22129 1.24064 1.28837 1.32020 1.37715 1.38877 1.50318 1.65169 1.68191 5.87733 5.89244 5.90738 8.66523 22.35675 22.43904 22.50348 22.55126 22.59449 22.62796 22.65339 22.67567 31.45000 31.49491 41.52595 41.54870 217.54207 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71714 -18.76474 -18.73650 -14.05580 -14.01464 -10.03270 -10.00558 -9.98473 -9.96222 -9.91173 -9.90388 -9.88772 -9.88717 -9.19571 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22403 0.97421 1.01186 1.08499 0.92590 1.80201 1.79886 1.78632 0.22774 0.22803 0.22898 0.90891 0.86941 0.70997 0.98407 0.89786 0.65858 1.13252 0.85920 0.97406 0.85209 1.03749 1.28181 1.05815 0.26960 0.44739 0.34135 1.13251 0.85922 0.96738 0.87997 1.28018 1.07058 1.02836 0.45140 0.38366 0.25737 1.15919 0.83108 0.82967 0.70262 0.97012 1.11612 1.01995 0.13528 0.40205 0.18827 1.15915 0.83123 0.82721 0.74292 1.06213 0.99026 1.08540 0.32781 0.21435 0.38474 1.17428 0.81418 0.72168 0.65763 0.92153 0.84982 0.89475 0.22968 0.05694 0.18892 1.17436 0.81418 0.72375 0.56066 0.86962 0.86313 0.86747 0.03376 0.08386 0.03032 1.17434 0.81405 0.73132 0.61070 0.76657 0.89533 0.93721 -0.01574 0.08447 0.16603 1.17426 0.81434 0.72463 0.69674 0.91647 0.91667 0.86886 0.23289 0.23047 0.13741 1.17426 0.81433 0.72440 0.69528 0.87229 0.91689 0.91258 0.14266 0.23039 0.23314 1.17460 0.81409 0.79203 0.23334 0.82365 0.86598 0.77041 0.09075 0.12610 0.10353 1.17452 0.81424 0.79376 0.20133 0.88606 0.76939 0.83581 0.02663 0.13801 0.03781 1.17445 0.81402 0.73370 0.83940 0.92563 0.92992 0.74558 0.17897 0.22889 0.10155 0.51272 0.26980 0.50833 0.23702 0.51662 0.27911 0.51047 0.20494 0.51153 0.28159 0.51092 0.26796 0.51059 0.27231 0.51163 0.27860 0.51174 0.26936 0.51105 0.27079 0.48327 0.18581 0.48937 0.18429 0.47032 0.15751 0.50361 0.19849 0.50415 0.19880 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 Cl O O N N C C C C C C C C H H H H H H H H H H H H H H H -0.065571 -0.253659 -0.310637 -0.354347 -0.625194 -0.509409 -0.021110 -0.164276 -0.712726 -0.716211 0.205521 0.322446 -0.672120 0.217476 0.254656 0.204270 0.284593 0.206885 0.221119 0.217100 0.209773 0.218902 0.218155 0.330914 0.326336 0.372170 0.297899 0.297046 0.00000 8.05892159e-01 3.82756078e-01 2.29937765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0484 0.9729 0.5844 2.3418 -94.9529 -79.1219 -91.6687 -6.3514 -4.0258 -2.0379 -6.3717 9.4593 -3.0876 -6.3514 -4.0258 -2.0379 39.9681 -41.0005 63.9998 -7.2162 4.8356 49.1541 -12.7148 2.3938 30.8131 17.1695 -2100.4038 -1449.2291 -699.5272 18.5704 228.5238 149.5236 -12.1166 231.2534 8.3265 -597.1872 -503.8038 -392.4375 -14.0185 41.2453 50.4005 0 -1033.0923691 4.748E-9 2.767E-5 -4.7372288,7.03275,-2.2955212,-4.7221266,-2.9930909,-1.5150954 C01 [X(C8H15Cl1N2O2)] 0.8058922 0.3827561 0.2299378 @ -0.000007436 -0.000019327 -0.000009143 -0.000068032 -0.000001576 -0.000027892 0.000033301 -0.000031164 0.000051710 -0.000004394 -0.000089352 -0.000005917 0.000036935 0.000029615 0.000031394 0.000014116 -0.000000416 0.000010663 -0.000027142 -0.000020387 -0.000005246 0.000005364 0.000020715 0.000023014 0.000020020 -0.000013481 0.000004634 -0.000002907 0.000007926 0.000009505 0.000089416 0.000007036 0.000038500 -0.000044267 0.000081136 -0.000125283 -0.000018779 0.000016235 0.000012540 -0.000014627 -0.000021265 0.000004542 -0.000002670 0.000018910 0.000011210 0.000004816 -0.000000931 -0.000008854 -0.000016993 0.000014843 0.000010232 0.000015264 -0.000011486 -0.000003160 0.000006181 0.000004188 0.000002086 0.000003328 0.000009808 -0.000003474 -0.000001415 0.000007359 -0.000021291 0.000005460 0.000007760 -0.000000856 -0.000006733 -0.000000784 -0.000012268 0.000011131 0.000009328 0.000012329 -0.000008328 -0.000000013 0.000008104 -0.000017356 -0.000000499 -0.000007720 -0.000007023 -0.000015737 0.000007385 0.000002771 -0.000008442 -0.000006746 191.55079999999992 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000253879 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15161.inp" -scrdir="/scratch/" chk=000253879-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 000253879 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 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000064 0.051774 0.019404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.711878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.6318991849 168 384 168 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 191.55079999999992 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.137514 0.000000 4.073719 4.636959 0.000000 3.035920 3.473250 2.334009 0.000000 5.646504 2.329795 2.861415 3.003310 0.000000 5.002114 2.836774 4.347987 2.494023 3.794976 0.000000 5.330331 4.347342 4.931595 3.289712 5.041085 1.555336 0.000000 4.483796 2.493682 2.901613 1.484138 2.467701 1.542262 2.637867 0.000000 6.373109 4.898127 5.076163 4.082551 5.252417 2.575911 1.548580 3.184120 0.000000 4.371451 5.348220 4.811657 3.198747 5.678117 2.604930 1.548807 3.248651 2.549330 0.000000 5.364724 1.265492 3.386935 2.510226 1.377202 2.563958 3.962572 1.569776 4.395059 4.765902 0.000000 2.889637 4.407240 1.281587 1.360715 3.180336 3.754555 4.355345 2.504927 4.869640 4.035694 3.266958 0.000000 1.893531 5.683802 2.394460 2.491472 4.522066 4.922540 5.364903 3.890972 6.029221 4.656402 4.643289 1.526463 0.000000 4.637650 2.974031 4.815004 2.627538 4.220099 1.109342 2.194699 2.171089 3.527930 2.856571 2.940884 3.986424 4.923444 0.000000 6.036704 2.453131 5.015762 3.389975 3.866649 1.104925 2.182292 2.140756 2.803001 3.538666 2.569512 4.600703 5.873173 1.756326 0.000000 6.030667 4.783948 6.002563 4.204301 5.867285 2.133577 1.110805 3.527771 2.155081 2.154229 4.664911 5.362585 6.301657 2.441551 2.426098 0.000000 4.997080 3.207041 2.608488 2.089702 2.637590 2.197110 2.780943 1.107472 2.769771 3.385592 2.165218 2.631399 4.100600 3.087688 2.650257 3.794375 0.000000 6.088675 4.945800 4.264072 3.746013 4.792114 2.920055 2.211920 2.959689 1.106865 2.822604 4.194447 4.258652 5.452881 3.937190 3.280166 3.096161 2.219337 0.000000 7.184461 4.628021 5.564098 4.627560 5.206021 2.787065 2.206736 3.445259 1.105857 3.520714 4.319834 5.475336 6.767159 3.785395 2.561630 2.523673 3.047224 1.789923 0.000000 6.940362 5.979300 5.907882 4.968694 6.331865 3.531891 2.196787 4.227541 1.105616 2.793988 5.493753 5.683701 6.706134 4.361172 3.777327 2.479187 3.790028 1.779144 1.787879 0.000000 3.807026 5.410498 5.126120 3.200033 5.911631 2.830547 2.211840 3.536436 3.524231 1.106865 4.939655 4.129285 4.514992 2.636143 3.819322 2.535252 3.964779 3.844104 4.386998 3.817043 0.000000 3.862710 5.419712 3.943320 2.730720 5.283075 2.954905 2.209958 3.042695 2.810626 1.105451 4.607170 3.245659 3.827408 3.338129 3.954891 3.093034 2.980710 2.632044 3.836788 3.144282 1.789393 0.000000 5.139414 6.356275 5.695216 4.268627 6.701407 3.549799 2.193628 4.282124 2.802451 1.105756 5.801755 4.990090 5.498656 3.821370 4.353466 2.464316 4.278069 3.178112 3.814655 2.592001 1.784660 1.782802 0.000000 2.465814 3.848469 3.231092 1.025297 3.822540 2.610453 3.324290 2.165851 4.430986 3.002032 3.145644 2.056552 2.628172 2.337550 3.595467 4.067610 2.945060 4.293647 5.041093 5.224287 2.656685 2.745278 4.066788 0.000000 6.420607 2.569464 3.692630 3.940365 1.020217 4.620438 5.944195 3.414969 6.140306 6.652963 2.068351 4.071455 5.301992 4.966902 4.537586 6.701466 3.615326 5.715190 5.979505 7.230509 6.845147 6.293891 7.682916 4.683359 0.000000 5.297708 3.245058 1.954959 2.816695 1.030432 4.088831 5.118437 2.586022 5.219338 5.544265 2.096533 2.582040 3.912800 4.594348 4.358502 6.067412 2.468507 4.573190 5.327694 6.238737 5.849889 4.964369 6.527919 3.757428 1.785167 0.000000 2.441601 6.535667 2.678963 3.223079 5.245286 5.508547 5.688459 4.512455 6.177449 4.813848 5.422475 2.157746 1.099500 5.631619 6.489108 6.662983 4.494231 5.500954 7.004939 6.722865 4.806823 3.848748 5.493780 3.422120 6.062842 4.500791 0.000000 2.437839 5.947507 2.739068 3.178970 4.608153 5.666339 6.294249 4.519220 6.960512 5.691342 4.949995 2.164926 1.100001 5.605778 6.536337 7.218492 4.781010 6.361191 7.617905 7.700995 5.495147 4.897053 6.570792 3.335107 5.222840 4.010049 1.803160 0.000000 C8H15ClN2O2 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 0 191.55079999999992 AuxInfo=1/0/N:9,10,6,13,7,8,12,11,1,5,4,3,2/E:(1,2)/CRV:7.3,8.3,12.1,13.1/rA:28ClO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s7;s2s5s8;s3s4;s1s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s4;s5;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6911093 0.4863606 0.3550658 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= 6328 NPrTT= 31193 LenC2= 5884 LenP2D= 19466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.91D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1032.73411025508 -1032.31057108853 0.423539166551 -1032.89482871866 -0.584257630127 -1033.02423281533 -0.129404096666 -1033.07623800947 -0.052005194148 -1033.09102706661 -0.014789057137 -1033.09210674721 -0.001079680594 -1033.09220219335 -0.000095446143 -1033.09225166759 -0.000049474246 -1033.09225571770 -0.000004050104 -1033.09235105058 -0.000095332886 -1033.09235085631 0.000000194271 -1033.09235125495 -0.000000398636 -1033.09235134136 -0.000000086411 -1033.09235140036 -0.000000058996 -1033.09235140081 -0.000000000457 -1033.09235140091 -0.000000000101 -1033.09235140093 -0.000000000017 -1033.09235140099 -0.000000000055 -1033.09235140 19 1.029008932779e+03 -4.311837038834e+03 1.309103855469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.35D+02 3.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 3.45D+01 1.86D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 1.55D-01 3.67D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 5.76D-05 7.89D-04. 47 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 4.97D-09 8.88D-06. 3 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 4.19D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 1.97D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.068 4.473 115.940 -7.730 11.324 103.916 187.503 7.995 178.788 -29.000 43.773 220.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.300S 2018-02-14T22:02:15.000+01:00 -100.71714 -18.76474 -18.73651 -14.05582 -14.01464 -10.03270 -10.00558 -9.98473 -9.96222 -9.91172 -9.90388 -9.88771 -9.88716 -9.19571 -7.02137 -7.00828 -7.00732 -0.97655 -0.94728 -0.87494 -0.82420 -0.79434 -0.74218 -0.69610 -0.66125 -0.61892 -0.60589 -0.56664 -0.53411 -0.51363 -0.49392 -0.47005 -0.45492 -0.44498 -0.43789 -0.40271 -0.39756 -0.38514 -0.38080 -0.37206 -0.36145 -0.35317 -0.34448 -0.34137 -0.33326 -0.32199 -0.29467 -0.29064 -0.28975 -0.28495 -0.27859 -0.25223 -0.23700 -0.22836 -0.20288 -0.05664 -0.05286 -0.02893 0.05509 0.06999 0.07800 0.08313 0.09250 0.10345 0.11278 0.12529 0.12626 0.14020 0.14318 0.15085 0.15288 0.15814 0.16534 0.18239 0.18497 0.19704 0.20060 0.20320 0.20696 0.22567 0.23442 0.24279 0.24498 0.25987 0.27085 0.28570 0.29066 0.30534 0.30833 0.32506 0.33030 0.33602 0.34516 0.35418 0.37229 0.37814 0.39617 0.40059 0.42714 0.44023 0.44188 0.45975 0.47052 0.47799 0.48802 0.49701 0.50574 0.53008 0.56188 0.58470 0.59217 0.62055 0.63282 0.65848 0.68897 0.71344 0.72235 0.75065 0.77164 0.80331 0.80514 0.81999 0.85391 0.87046 0.88173 0.89839 0.91672 0.95043 0.96762 0.98833 0.99473 1.01242 1.03298 1.04568 1.06809 1.07528 1.08469 1.11076 1.12498 1.15285 1.16636 1.17829 1.22129 1.24064 1.28837 1.32016 1.37714 1.38875 1.50318 1.65169 1.68191 5.87736 5.89243 5.90739 8.66523 22.35674 22.43904 22.50349 22.55126 22.59449 22.62798 22.65339 22.67567 31.44999 31.49490 41.52595 41.54869 217.54207 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 Cl O O N N C C C C C C C C H H H H H H H H H H H H H H H -0.065550 -0.253627 -0.310630 -0.354349 -0.625171 -0.509347 -0.021181 -0.164358 -0.712541 -0.716153 0.205446 0.322451 -0.672181 0.217457 0.254663 0.204259 0.284637 0.206853 0.221063 0.217065 0.209729 0.218905 0.218142 0.330931 0.326340 0.372164 0.297919 0.297064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.065550 -0.253627 -0.310630 -0.023418 0.073333 -0.037227 0.183078 0.120279 -0.067559 -0.069376 0.205446 0.322451 -0.077198 0.00000 -5.68183115e-01 -5.27930111e-01 4.97278788e-01 1.23067663e+02 4.47308286e+00 1.15939728e+02 -7.72954790e+00 1.13242638e+01 1.03915665e+02 -4.9508 0.0010 0.0018 0.0024 8.4132 9.7900 21.1538 36.5394 63.7178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7989 36.3619 63.7067 76.7381 86.5716 104.3055 127.7501 187.5595 222.2647 226.9398 245.4036 259.2791 291.2259 322.2223 363.7666 374.0239 404.7769 447.2573 504.3367 558.9346 570.8947 591.6131 628.7353 660.1257 687.4117 717.6998 778.5739 792.3313 840.5238 868.5337 908.8403 913.4393 942.3630 959.2067 975.5629 1015.6237 1063.5514 1101.0381 1138.3653 1143.2695 1152.7240 1197.3172 1218.5854 1255.1391 1256.8931 1278.7166 1309.6491 1319.8120 1334.9563 1347.5472 1364.5797 1379.4856 1397.7747 1418.9230 1461.3947 1466.3601 1476.2455 1486.4460 1489.6377 1509.2171 1571.5890 1614.0641 1649.0135 2962.1293 2970.3779 2973.3085 2985.4950 3006.3261 3059.0240 3063.1199 3064.3035 3069.1928 3072.9546 3073.2445 3150.4070 3361.8001 3494.4235 3610.7895 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