From owner-chemistry@ccl.net Fri Jul 27 04:20:01 2012 From: "Javier Cerezo jcb1::um.es" To: CCL Subject: CCL:G: Gaussian CI calculation output Message-Id: <-47281-120727041731-4278-L3PI/zVeqQMR/9lvSIUJUg(~)server.ccl.net> X-Original-From: Javier Cerezo Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 27 Jul 2012 10:17:13 +0200 MIME-Version: 1.0 Sent to CCL by: Javier Cerezo [jcb1]-[um.es] Hi One good starting point to understand this is the Gaussian online manual. Take a look to either the page for CIS or TD keywords, you'll find a description for such output. Anyway, about your request, these lines refer to the coefficients associated to the singly excited determinants of the CIS expansion (note that only coefficients with absolute values greater than 0.1 are shown). So: 3A -> 5A 0.87790: Coefficient for the Slater determinant where MO 3 is replaced by MO 5 3A -> 9A -0.43212: Coefficient for the Slater determinant where MO 3 is replaced by MO 9 3A -> 12A -0.15673: Coefficient for the Slater determinant where MO 3 is replaced by MO 12 4A -> 5A 0.11337: Coefficient for the Slater determinant where MO 4 is replaced by MO 5 These coefficients might be interpreted as the commonly simplified picture where an spectroscopic band is related to a transition between 2 molecular orbitals (occupied->empty) if you have one greater than the rest. To have a deeper sight on how to interpret transitions I strongly recommend you the review: Dreuw, A. and Head-Gordon, M. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Chem. Rev., 2005, 105, 4009-4037 Javier El 26/07/12 01:55, Godwin Amo-Kwao amokwao[#]unm.edu escribió: > Sent to CCL by: "Godwin Amo-Kwao" [amokwao++unm.edu] > Hi, > > I am trying to get excited states energies for single atoms. I would like to > compare the transition energies to the NIST database. I use this as my route > section. > ************************************************************************* > #P opt cis=(singlets,nstates=1)/6-311++g(d,p) density=current pop=full > ************************************************************************* > > > I am getting part of the output in this form > > > ********************************************************************* > Excitation energies and oscillator strengths: > > Excited state symmetry could not be determined. > Excited State 1: ?Spin -?Sym 0.1837 eV 6747.61 nm f=0.0000 > 3A -> 5A 0.87790 > 3A -> 9A -0.43212 > 3A -> 12A -0.15673 > 4A -> 5A 0.11337 > This state for optimization and/or second-order correction. > Total Energy, E(CIS) = -37.6828173939 > *********************************************************************** > > Could anyone explain to me what the excited state transition 3A->5A etc mean? > I have checked google and Foresman but still cannot decode this. Any pointers > will be appreciated. > > Thank you.> > -- Javier CEREZO BASTIDA PhD Student Physical Chemistry Universidad de Murcia Murcia (Spain) Tel: (+34)868887434 From owner-chemistry@ccl.net Fri Jul 27 10:18:00 2012 From: "Susan Weatherby weatherbys^rsc.org" To: CCL Subject: CCL: Ion Specific Hofmeister Effects - Faraday Discussion registration Message-Id: <-47282-120727090724-27124-aaDUj9UZEfjEkzLElTdzkQ{:}server.ccl.net> X-Original-From: "Susan Weatherby" Date: Fri, 27 Jul 2012 09:07:22 -0400 Sent to CCL by: "Susan Weatherby" [weatherbys|,|rsc.org] Meeting Announcement and Registration Deadline information Faraday Discussion 160 Ion Specific Hofmeister Effects 3-5 September 2012, Oxford, UK Registration deadline date 3 August 2012 www.rsc.org/fd160 This meeting is part of the unique Faraday Discussion series of meetings. The meeting themes are: Solvation of ions in the aqueous bulk and at interfaces Ion-ion interactions in water Interactions between ions and biomolecules (proteins, nucleic acids, membranes, etc.) in water. Specific Hofmeister effects of ions and osmolytes on protein association, precipitation, folding/unfolding, and activity And includes the following speakers: Professor Thomas Record (Introductory) Professor Robert Baldwin (Closing) Professor Colin Bain Professor Chris Dempsey Professor Angel Garcia Professor Daniel Harries Professor Werner Kunz Professor Mikael Lund Dr Phil Mason Professor Douglas Tobias Please register at www.rsc.org/fd160 by 3 August 2012 to take part in this meeting. Yours sincerely Susan Weatherby Dr Susan Weatherby, MRSC, Programme Manager, Physical Sciences Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge CB4 0WF weatherbys|rsc.org From owner-chemistry@ccl.net Fri Jul 27 10:53:00 2012 From: "Alex Fraser alex_fraser1984]-[yahoo.com" To: CCL Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds Message-Id: <-47283-120727092141-28531-bvNxekP5mXUoFpr+u4/7vQ%server.ccl.net> X-Original-From: "Alex Fraser" Date: Fri, 27 Jul 2012 09:21:39 -0400 Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com] Dear All I am new in computational chemistry. I would like to run MP2 calculation on some iodinated organic compounds. I went through literature and found aug-cc-pVDZ-PP basis set best for iodine, whereas for the rest of the atoms in organic compounds(aug-cc-pVDZ was applied). the following job file was created but it does not work. ANY HELP will be much appreciated. %chk=a.chk #P MP2/genecp pseudo=read Counterpoise=2 scf=tight Int=grid=ultrafine 0 1 0 1 0 1 C 4.59600000 5.75300000 6.01400000 1 H 4.73300000 6.21900000 5.22200000 1 C 5.35100000 6.08500000 7.12400000 1 H 5.94900000 6.79500000 7.06600000 1 C 4.35500000 4.41900000 8.31000000 1 H 4.27200000 3.90800000 9.08400000 1 C 3.54800000 4.12500000 7.22000000 1 C 2.53100000 3.02400000 7.31200000 1 C 0.87500000 1.85000000 5.88300000 1 C 0.24000000 1.83700000 4.64000000 1 C -0.70200000 0.86700000 4.33000000 1 H -1.09600000 0.85800000 3.48800000 1 C -1.06000000 -0.08100000 5.25700000 1 H -1.70500000 -0.71800000 5.05100000 1 C -0.44800000 -0.08000000 6.50700000 1 H -0.68900000 -0.72000000 7.13800000 1 C 0.51600000 0.86700000 6.82100000 1 H 0.92700000 0.85000000 7.65600000 1 N 3.66500000 4.77500000 6.04200000 1 N 5.24900000 5.41500000 8.28400000 1 N 1.85500000 2.80400000 6.17800000 1 H 2.05500000 3.33100000 5.52900000 1 O 2.37800000 2.42400000 8.36200000 1 I 0.69900000 3.23700000 3.13000000 1 C 3.03100000 0.98500000 -2.37400000 2 H 3.16800000 0.51900000 -3.16600000 2 C 3.78600000 0.65400000 -1.26300000 2 H 4.38400000 -0.05700000 -1.32200000 2 C 2.79000000 2.31900000 -0.07700000 2 H 2.70700000 2.83000000 0.69600000 2 C 1.98300000 2.61300000 -1.16800000 2 C 0.96600000 3.71400000 -1.07500000 2 C -0.69000000 4.88800000 -2.50500000 2 C -1.32500000 4.90100000 -3.74800000 2 C -2.26700000 5.87200000 -4.05800000 2 H -2.66100000 5.88000000 -4.90000000 2 C -2.62500000 6.81900000 -3.13000000 2 H -3.27000000 7.45600000 -3.33700000 2 C -2.01300000 6.81800000 -1.88100000 2 H -2.25400000 7.45800000 -1.25000000 2 C -1.04900000 5.87200000 -1.56700000 2 H -0.63800000 5.88800000 -0.73100000 2 N 2.10000000 1.96300000 -2.34500000 2 N 3.68400000 1.32300000 -0.10400000 2 N 0.29000000 3.93400000 -2.20900000 2 H 0.49000000 3.40700000 -2.85900000 2 O 0.81300000 4.31400000 -0.02500000 2 I -0.86600000 3.50200000 -5.25800000 2 O N C H 0 aug-cc-pVDZ **** I 0 aug-cc-pVDZ-pp **** I 0 aug-cc-pVDZ-pp **** I 0 S 6 1.00 2.449790E+03 4.190000E-04 3.598080E+02 2.240000E-03 1.440580E+01 3.972230E-01 9.076320E+00 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 6 1.00 2.449790E+03 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 1.690000E-01 9.076320E+00 -4.217930E-01 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 1.953010E+01 5.893400E-02 1.108820E+01 -2.309300E-01 2.715630E+00 6.648010E-01 1.204300E+00 4.506730E-01 3.399450E-01 2.898000E-02 P 5 1.00 1.953010E+01 -1.883600E-02 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-01 1.204300E+00 -1.475940E-01 3.399450E-01 6.075060E-01 P 1 1.00 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 -1.362500E-02 4.227410E+00 3.097560E-01 1.942800E+00 5.097720E-01 8.397710E-01 2.974610E-01 D 1 1.00 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 From owner-chemistry@ccl.net Fri Jul 27 12:16:00 2012 From: "Sergio Manzetti sergio.manzetti(a)gmail.com" To: CCL Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds Message-Id: <-47284-120727121451-12424-fCiHbvz5e6DiYC1IRTpWYQ/./server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary63691343405455514386" Date: Fri, 27 Jul 2012 18:10:55 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti a gmail.com] --========GMXBoundary63691343405455514386 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Alex, what is the error message (it should be on the very end of the output log file) Sergio ----- Original Message ----- > From: Alex Fraser alex_fraser1984]-[yahoo.com Sent: 07/27/12 03:21 PM To: Manzetti, Sergio Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com] Dear All I am new in computational chemistry. I would like to run MP2 calculation on some iodinated organic compounds. I went through literature and found aug-cc-pVDZ-PP basis set best for iodine, whereas for the rest of the atoms in organic compounds(aug-cc-pVDZ was applied). the following job file was created but it does not work. ANY HELP will be much appreciated. %chk=a.chk #P MP2/genecp pseudo=read Counterpoise=2 scf=tight Int=grid=ultrafine 0 1 0 1 0 1 C 4.59600000 5.75300000 6.01400000 1 H 4.73300000 6.21900000 5.22200000 1 C 5.35100000 6.08500000 7.12400000 1 H 5.94900000 6.79500000 7.06600000 1 C 4.35500000 4.41900000 8.31000000 1 H 4.27200000 3.90800000 9.08400000 1 C 3.54800000 4.12500000 7.22000000 1 C 2.53100000 3.02400000 7.31200000 1 C 0.87500000 1.85000000 5.88300000 1 C 0.24000000 1.83700000 4.64000000 1 C -0.70200000 0.86700000 4.33000000 1 H -1.09600000 0.85800000 3.48800000 1 C -1.06000000 -0.08100000 5.25700000 1 H -1.70500000 -0.71800000 5.05100000 1 C -0.44800000 -0.08000000 6.50700000 1 H -0.68900000 -0.72000000 7.13800000 1 C 0.51600000 0.86700000 6.82100000 1 H 0.92700000 0.85000000 7.65600000 1 N 3.66500000 4.77500000 6.04200000 1 N 5.24900000 5.41500000 8.28400000 1 N 1.85500000 2.80400000 6.17800000 1 H 2.05500000 3.33100000 5.52900000 1 O 2.37800000 2.42400000 8.36200000 1 I 0.69900000 3.23700000 3.13000000 1 C 3.03100000 0.98500000 -2.37400000 2 H 3.16800000 0.51900000 -3.16600000 2 C 3.78600000 0.65400000 -1.26300000 2 H 4.38400000 -0.05700000 -1.32200000 2 C 2.79000000 2.31900000 -0.07700000 2 H 2.70700000 2.83000000 0.69600000 2 C 1.98300000 2.61300000 -1.16800000 2 C 0.96600000 3.71400000 -1.07500000 2 C -0.69000000 4.88800000 -2.50500000 2 C -1.32500000 4.90100000 -3.74800000 2 C -2.26700000 5.87200000 -4.05800000 2 H -2.66100000 5.88000000 -4.90000000 2 C -2.62500000 6.81900000 -3.13000000 2 H -3.27000000 7.45600000 -3.33700000 2 C -2.01300000 6.81800000 -1.88100000 2 H -2.25400000 7.45800000 -1.25000000 2 C -1.04900000 5.87200000 -1.56700000 2 H -0.63800000 5.88800000 -0.73100000 2 N 2.10000000 1.96300000 -2.34500000 2 N 3.68400000 1.32300000 -0.10400000 2 N 0.29000000 3.93400000 -2.20900000 2 H 0.49000000 3.40700000 -2.85900000 2 O 0.81300000 4.31400000 -0.02500000 2 I -0.86600000 3.50200000 -5.25800000 2 O N C H 0 aug-cc-pVDZ **** I 0 aug-cc-pVDZ-pp **** I 0 aug-cc-pVDZ-pp **** I 0 S 6 1.00 2.449790E+03 4.190000E-04 3.598080E+02 2.240000E-03 1.440580E+01 3.972230E-01 9.076320E+00 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 6 1.00 2.449790E+03 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 1.690000E-01 9.076320E+00 -4.217930E-01 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 1.953010E+01 5.893400E-02 1.108820E+01 -2.309300E-01 2.715630E+00 6.648010E-01 1.204300E+00 4.506730E-01 3.399450E-01 2.898000E-02 P 5 1.00 1.953010E+01 -1.883600E-02 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-01 1.204300E+00 -1.475940E-01 3.399450E-01 6.075060E-01 P 1 1.00 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 -1.362500E-02 4.227410E+00 3.097560E-01 1.942800E+00 5.097720E-01 8.397710E-01 2.974610E-01 D 1 1.00 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary63691343405455514386 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Alex, wh= at is the error message (it should be on the very end of the output log fil= e)
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Alex Fraser alex_fraser1984]-[yahoo.com

=20

=20 Sent: = 07/27/12 03:21 PM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds

=20
=20
=20
=20 
=20
Sent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com]=20
Dear All=20
I am new in computational chemistry. I would like to run MP2 calculation on=
 some iodinated organic compounds. I went through literature and found aug-=
cc-pVDZ-PP basis set best for iodine, whereas for the rest of the atoms in =
organic compounds(aug-cc-pVDZ was applied). the following job file was crea=
ted but it does not work. ANY HELP will be much appreciated.=20

%chk=3Da.chk=20
#P MP2/genecp pseudo=3Dread  Counterpoise=3D2 scf=3Dtight Int=3Dgrid=3Dultr=
afine=20


0 1 0 1 0 1=20
 C                    4.59600000    5.75300000    6.01400000 1=20
 H                    4.73300000    6.21900000    5.22200000 1=20
 C                    5.35100000    6.08500000    7.12400000 1=20
 H                    5.94900000    6.79500000    7.06600000 1=20
 C                    4.35500000    4.41900000    8.31000000 1=20
 H                    4.27200000    3.90800000    9.08400000 1=20
 C                    3.54800000    4.12500000    7.22000000 1=20
 C                    2.53100000    3.02400000    7.31200000 1=20
 C                    0.87500000    1.85000000    5.88300000 1=20
 C                    0.24000000    1.83700000    4.64000000 1=20
 C                   -0.70200000    0.86700000    4.33000000 1=20
 H                   -1.09600000    0.85800000    3.48800000 1=20
 C                   -1.06000000   -0.08100000    5.25700000 1=20
 H                   -1.70500000   -0.71800000    5.05100000 1=20
 C                   -0.44800000   -0.08000000    6.50700000 1=20
 H                   -0.68900000   -0.72000000    7.13800000 1=20
 C                    0.51600000    0.86700000    6.82100000 1=20
 H                    0.92700000    0.85000000    7.65600000 1=20
 N                    3.66500000    4.77500000    6.04200000 1=20
 N                    5.24900000    5.41500000    8.28400000 1=20
 N                    1.85500000    2.80400000    6.17800000 1=20
 H                    2.05500000    3.33100000    5.52900000 1=20
 O                    2.37800000    2.42400000    8.36200000 1=20
 I                    0.69900000    3.23700000    3.13000000 1=20
 C                    3.03100000    0.98500000   -2.37400000 2 =20
 H                    3.16800000    0.51900000   -3.16600000 2=20
 C                    3.78600000    0.65400000   -1.26300000 2=20
 H                    4.38400000   -0.05700000   -1.32200000 2=20
 C                    2.79000000    2.31900000   -0.07700000 2=20
 H                    2.70700000    2.83000000    0.69600000 2=20
 C                    1.98300000    2.61300000   -1.16800000 2=20
 C                    0.96600000    3.71400000   -1.07500000 2=20
 C                   -0.69000000    4.88800000   -2.50500000 2=20
 C                   -1.32500000    4.90100000   -3.74800000 2 =20
 C                   -2.26700000    5.87200000   -4.05800000 2=20
 H                   -2.66100000    5.88000000   -4.90000000 2=20
 C                   -2.62500000    6.81900000   -3.13000000 2=20
 H                   -3.27000000    7.45600000   -3.33700000 2=20
 C                   -2.01300000    6.81800000   -1.88100000 2=20
 H                   -2.25400000    7.45800000   -1.25000000 2=20
 C                   -1.04900000    5.87200000   -1.56700000 2=20
 H                   -0.63800000    5.88800000   -0.73100000 2=20
 N                    2.10000000    1.96300000   -2.34500000 2=20
 N                    3.68400000    1.32300000   -0.10400000 2=20
 N                    0.29000000    3.93400000   -2.20900000 2=20
 H                    0.49000000    3.40700000   -2.85900000 2=20
 O                    0.81300000    4.31400000   -0.02500000 2=20
 I                   -0.86600000    3.50200000   -5.25800000 2=20

O N C H 0=20
aug-cc-pVDZ=20
****=20
I 0=20
aug-cc-pVDZ-pp=20
****=20
I 0=20
aug-cc-pVDZ-pp=20
****=20


I     0=20
S   6   1.00=20
      2.449790E+03           4.190000E-04    =20
      3.598080E+02           2.240000E-03    =20
      1.440580E+01           3.972230E-01    =20
      9.076320E+00          -9.322490E-01    =20
      2.088100E+00           9.371380E-01    =20
      1.034980E+00           3.920860E-01    =20
S   6   1.00=20
      2.449790E+03           1.750000E-04    =20
      3.598080E+02           1.057000E-03    =20
      1.440580E+01           1.690000E-01    =20
      9.076320E+00          -4.217930E-01    =20
      2.088100E+00           6.388640E-01    =20
      1.034980E+00           3.201150E-01    =20
S   1   1.00=20
      3.162840E-01           1.0000000       =20
S   1   1.00=20
      1.217190E-01           1.0000000       =20
S   1   1.00=20
      4.200000E-02           1.0000000       =20
P   5   1.00=20
      1.953010E+01           5.893400E-02    =20
      1.108820E+01          -2.309300E-01    =20
      2.715630E+00           6.648010E-01    =20
      1.204300E+00           4.506730E-01    =20
      3.399450E-01           2.898000E-02    =20
P   5   1.00=20
      1.953010E+01          -1.883600E-02    =20
      1.108820E+01           8.000600E-02    =20
      2.715630E+00          -3.066520E-01    =20
      1.204300E+00          -1.475940E-01    =20
      3.399450E-01           6.075060E-01    =20
P   1   1.00=20
      1.108810E-01           1.0000000       =20
P   1   1.00=20
      3.380000E-02           1.0000000       =20
D   5   1.00=20
      4.547650E+01           4.266000E-03    =20
      1.319280E+01          -1.362500E-02    =20
      4.227410E+00           3.097560E-01    =20
      1.942800E+00           5.097720E-01    =20
      8.397710E-01           2.974610E-01    =20
D   1   1.00=20
      3.000000E-01           1.0000000       =20
D   1   1.00=20
      1.191000E-01           1.0000000       =20
****=20


I     0=20
I-ECP     4     28=20
g-ul potential=20
  1=20
2      1.00000000             0.00000000      =20
s-ul potential=20
  3=20
2     40.03337600            49.98964900      =20
2     17.30057600           281.00655600      =20
2      8.85172000            61.41673900      =20
p-ul potential=20
  4=20
2     15.72014100            67.41623900      =20
2     15.20822200           134.80769600      =20
2      8.29418600            14.56654800      =20
2      7.75394900            28.96842200      =20
d-ul potential=20
  4=20
2     13.81775100            35.53875600      =20
2     13.58780500            53.33975900      =20
2      6.94763000             9.71646600      =20
2      6.96009900            14.97750000      =20
f-ul potential=20
  4=20
2     18.52295000           -20.17661800      =20
2     18.25103500           -26.08807700      =20
2      7.55790100            -0.22043400      =20
2      7.59740400            -0.22164600=20



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