Usually ligands are not accepted by servers only protein molecule is considered. I would be interested in simulation of protein along with the ligand or ligands.
Mr. Raval,
You do not need server (free online), if you use MD. You can download some of the free of charge packages (https://en.wikipedia.org/wiki/Category:Molecular_dynamics_software) and to run computations in your personal computer. Depending on the theoretical level and thepower of your machine you can compute about 20 000 atoms (even more) in a single run.
Then these systems/properties, which you have found as most important ones to your study you can compute at an increased accuracy in the server of your Institution.
In particular, only ligands you can run in your personal computer even at a high accuracy using ab initio methods.
Dear colleagues,
you can use:
AutoDock
Dock (Linux only)
I Gem Dock
ArgusLab
NRGsuite
Best regards,
Drago
Dear Mukesh,
Unfortunately, there is NO online server that a person can use. Generally, you have or your university has to purchase such one. The prices for such servers dependent on the memory of the server. However, as Drago mentioned in his answer, you can download one of the listed programs and run your calculations with.
Hoping this will be helpful,
Rafik
Dear Sir,
You can carry out with Schrodingers Desmond free software for molecular dynamics
Mr. Raval,
You do not need server (free online), if you use MD. You can download some of the free of charge packages (https://en.wikipedia.org/wiki/Category:Molecular_dynamics_software) and to run computations in your personal computer. Depending on the theoretical level and thepower of your machine you can compute about 20 000 atoms (even more) in a single run.
Then these systems/properties, which you have found as most important ones to your study you can compute at an increased accuracy in the server of your Institution.
In particular, only ligands you can run in your personal computer even at a high accuracy using ab initio methods.
Come one, people, docking is not the same as molecular dynamics.
Actually, there IS an online tool, GROMACS web server: http://www.wenmr.eu/wenmr/md-simulations-using-gromacs-web-server
But it has some limitations
Hi Mukesh,
(Sorry, in my previous post, I must have overlooked the important keyword "molecular dynamics" via my mobile phone while on travel. Having a second look at this page on my desktop did I realize that I have not answered your question. Here is my second attempt.)
So you would like to perform MD online, in addition to the GROMACS web server suggested by Natalia, I would also recommend the following free server (requires registration):
1) MDWeb (see Link 1). This server supports MD of protein-ligand complex. Tutorial on using MDWeb is also provided on the website (see Link 2).
2) HADDOCK (see Link 3). HADDOCK is also hosted on the same server as GROMACS webserver mentioned above on the WeNMR infrastructure. HADDOCK supports a wide range of docking possibilities: protein-protein, protein-nucleic acids and protein-ligand complexes. An overview of the HADDOCK server is provided in a recent article published in Journal of Molecular Biology (see Link 4). Tutorial is also available on their website (see Link 5), on YouTube (see Links 6 and 7). A Nature Protocols on how to use HADDOCK is also available (Link 8).
Hope this helps.
Best regards,
Chanin
http://mmb.irbbarcelona.org/MDWeb
http://mmb.irbbarcelona.org/MDWeb/help.php?id=base
http://haddock.science.uu.nl/services/HADDOCK2.2/haddock.php
http://dx.doi.org/10.1016/j.jmb.2015.09.014
http://www.wenmr.eu/wenmr/haddock-web-server-tutorial
http://www.youtube.com/watch?v=5eS8BAOJ6es
http://www.youtube.com/watch?v=InwxoiVy3QQ
http://dx.doi.org/10.1038/nprot.2010.32
GROMACS, Desmond, NAMD-VMD are some of the popular freely available softwares for carrying out molecular dynamic simulations
Additional data from a more recent discussion in the same topic:
https://www.researchgate.net/post/Is_there_any_free_online_server_where_i_can_do_simulation_of_pdb_file_of_protein_for_more_than_10_ns?_tpcectx=profile_answers
Dear Prof. Bojidarka Ivanova,
In your comment you have mentioned that "Depending on the theoretical level and the power of your machine you can compute about 20 000 atoms (even more) in a single run". Could you please recommend some ab initio MD and DFT codes which can handle such a large number of atoms on a simple laptop (core i5 or i7)?
Thank you.
Ali
Mr. Askari,
As I have mentioned before, there are set MD methods with different accuracy, which can be balanced, even scaled within the frame of a representative set computations of proteins.
In fact, using personal computer you can employ classical MM/MDs with suitable force fields like Langevin dynamic, Monte Carlo, UFF, Drieding, and more, methods to a significantly large systems containing about 50 000 atoms, for example.
Computation of a tetramer of protein (19848 atoms, ETOT = 82765.1 kcal.mol-1 (T = 0K, t = 0 ps); ETOT = 2.0997E11 kcal.mol-1, T = 3.52.109K, t = 0.02 ps) takes about 4 mins to each step. An example of a tetrames of 30 004 atomistic system is also tested.
Ab initio MDs using ADMP with ONIOM; or BOMD with ONIOM as well as can be used for computation, in a personal computer as well. ONIOM allows to treat different parts of the molecule at different levels of theory. For example, you can use ab initio DFT to the active loop of protein; and/or to ligand-loop part, while the rest of the macromolecular ensemble can be treated simultaneously by suitable force field.
The computation of 3804 heavy atoms (7890 total atomistic system) with lsda/sto-3g:uff combination of methods yields output file 95 MB. The normal termination of the program package is obtained. The duraction depends on the number heavy attoms involved in the ab initio compuational part. The results can be visualized giving the trajectory data, nuclear, total and the potential energies and more (examples of outputs are shown below). The same combination of methods is applied to a dimer of 2RH1.pdb (crystallographic data of monomer). Or these are 7806 heavy atoms (11 945 atomistic system) (data are shown below as well). All these computations are performed for few hours.
Details about ONIOM you can find in ref. 1.
In my previous posting and the corresponding data here, is illustrated that, the results about energetics vary by the methods. But the energy difference is almost constant comparing with given set methods. So, the data within the framework of set independent computations of set independent molecules are fully comparable.
And as I have already pointed out, a large part of MDs computations of proteins with significant number of atoms, which number even exceed in a large extend the crystallographic data sets of known monomeric proteins. They contain frequently < 10 000 atoms, which can be computed at a balanced accuracy by personal computer using ab initio MDs as well.
Only for very fine computations of a representative set number of important systems, after a comprehensive screening using the mentioned above set methods, is eventually needed to be used server or any other powerful machine. But even an Institutional server is enough.
There is important to point out as well as, that the largest part crystallographic data of known proteins indicate that by personal computer can be computed dimers or polymeric units of interacting proteins, when, the monomer contains about 3000-6000 atoms.
Moreover, as I have mentioned several times, the question of a high accuracy of computations of proteins, including ab initio MDs is associated with:
(i) errors of the theoretical methods even using ab initio BOMD or ADMP/AIMD approaches; and
(ii) uncertainty of corresponding experimental instrumental methods and techniques which are routinely involved in the protein research.
MONOMER 2RH1.pdb (3894 heavy atoms); ADMP with ONIOM:
1/14=-1,29=20000,38=1,52=2,56=1,57=2,61=2,64=2,115=4/1,21;
2/12=2,17=6,18=5,29=2,40=1/2;
1/14=-1,38=1,52=2,53=3172,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=2032,61=2,115=4/20;
3/6=3,11=2,16=1,25=1,30=1,65=-1,71=1,74=205,89=400,90=600/1,2,3;
4/112=4/1;
5/5=2,14=200,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1,33=-1,88=4/1,2,3,16;
1/14=-1,52=2,53=1022,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=3015,61=2,64=2,115=4/20;
7/7=1,9=1,44=-1,88=4/16;
1/14=-1,52=2,61=2,64=2,115=4/21(2);
2/29=1/2;
99/12=1/99;
2/29=1/2;
1/14=-1,52=2,53=3173,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/16=2,20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=2033,61=2,115=4/20;
3/6=3,11=2,16=1,25=1,30=1,65=-1,71=1,74=205,89=400,90=600/1,2,3;
5/5=2,14=100/2;
7/7=1,33=-1,88=4/1,2,3,16;
1/14=-1,52=2,53=1023,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/16=2,20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=3015,61=2,64=2,115=4/20;
7/7=1,9=1,44=-1,88=4/16;
1/14=-1,52=2,61=2,64=2,115=4/21(-15);
2/29=1/2;
99/12=1/99;
--------
2RM1-L-M
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2 for low level calculation on real system.
................................
O-O_3 0 -11.27217 4.09923 -3.54898 M
I= 3 IAn= 6 Valence= 5.
JB= 1 J= 4 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 2 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 8 IAn= 6 Valence= 5.
JB= 1 J= 9 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 15 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 7 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 12 IAn= 6 Valence= 5.
JB= 1 J= 13 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 2 J= 14 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 3 J= 11 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 17 IAn= 6 Valence= 5.
JB= 1 J= 18 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 22 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 16 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 24 IAn= 6 Valence= 5.
JB= 1 J= 25 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 36 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 23 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 27 IAn= 6 Valence= 5.
JB= 1 J= 28 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 29 IAn= 6 IBT=12 Dist= 1.44D+00
JB= 3 J= 26 IAn= 6 IBT= 1 Dist= 1.50D+00
I= 29 IAn= 6 Valence= 5.
JB= 1 J= 31 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 2 J= 32 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 3 J= 27 IAn= 6 IBT=12 Dist= 1.44D+00
I= 31 IAn= 6 Valence= 5.
JB= 1 J= 33 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 2 J= 29 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 3 J= 30 IAn= 7 IBT=12 Dist= 1.37D+00
I= 38 IAn= 6 Valence= 5.
JB= 1 J= 39 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 43 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 37 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 45 IAn= 6 Valence= 5.
JB= 1 J= 46 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 50 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 44 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 52 IAn= 6 Valence= 5.
JB= 1 J= 53 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 54 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 51 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 56 IAn= 6 Valence= 5.
JB= 1 J= 57 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 62 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 55 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 64 IAn= 6 Valence= 5.
JB= 1 J= 65 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 66 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 63 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 68 IAn= 6 Valence= 5.
JB= 1 J= 69 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 74 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 67 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 76 IAn= 6 Valence= 5.
JB= 1 J= 77 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 81 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 75 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 83 IAn= 6 Valence= 5.
JB= 1 J= 84 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 89 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 82 IAn= 6 IBT= 1 Dist= 1.55D+00
.....................................
JB= 1 J= 1849 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 1856 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 1847 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 1851 IAn= 6 Valence= 5.
JB= 1 J= 1852 IAn= 7 IBT=12 Dist= 1.37D+00
JB= 2 J= 1853 IAn= 6 IBT= 2 Dist= 1.35D+00
JB= 3 J= 1850 IAn= 6 IBT= 1 Dist= 1.49D+00
I= 1852 IAn= 7 Valence= 4.
JB= 1 J= 1854 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 2 J= 1851 IAn= 6 IBT=12 Dist= 1.37D+00
I= 1855 IAn= 7 Valence= 4.
JB= 1 J= 1853 IAn= 6 IBT=12 Dist= 1.37D+00
JB= 2 J= 1854 IAn= 6 IBT= 2 Dist= 1.32D+00
I= 1858 IAn= 6 Valence= 5.
JB= 1 J= 1859 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 1864 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 1857 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 1866 IAn= 6 Valence= 5.
JB= 1 J= 1867 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 1872 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 1865 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 1874 IAn= 6 Valence= 5.
JB= 1 J= 1875 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 1879 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 1873 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 1881 IAn= 6 Valence= 5.
JB= 1 J= 1882 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 1888 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 1880 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 1890 IAn= 6 Valence= 5.
JB= 1 J= 1891 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 1894 IAn= 7 IBT=22 Dist= 1.35D+00
JB= 3 J= 1889 IAn= 6 IBT= 1 Dist= 1.53D+00
....................................................
JB= 1 J= 3635 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 3627 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 3 J= 3631 IAn= 6 IBT= 1 Dist= 1.46D+00
I= 3634 IAn= 6 Valence= 5.
JB= 1 J= 3635 IAn= 6 IBT= 1 Dist= 1.46D+00
JB= 2 J= 3636 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 3 J= 3633 IAn= 7 IBT=12 Dist= 1.38D+00
I= 3635 IAn= 6 Valence= 5.
JB= 1 J= 3639 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 2 J= 3632 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 3634 IAn= 6 IBT= 1 Dist= 1.46D+00
Include all MM classes
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 10071003 -33.619247 10.885132 18.722443
2 6 10061003 -34.330750 10.468400 17.484741
3 6 10061000 -33.949768 11.375397 16.311783
4 8 10081000 -33.364578 10.910156 15.330826
5 6 10061003 -35.848694 10.477844 17.715271
6 7 10071000 -34.290649 12.662628 16.432770
7 6 10061003 -34.030700 13.685364 15.397202
8 6 10061000 -32.658585 14.353165 15.557724
9 8 10081000 -32.001617 14.638550 14.567123
10 6 10061003 -35.117386 14.763275 15.417877
11 6 10061003 -36.558502 14.226654 15.301575
12 6 10061000 -37.619904 15.325760 15.362518
13 8 10081000 -37.354126 16.464157 14.913025
14 8 10081000 -38.728195 15.045425 15.865570
15 7 10071000 -32.232330 14.601181 16.801422
16 6 10061003 -30.880951 15.157547 17.098694
17 6 10061000 -29.764938 14.215195 16.606644
18 8 10081000 -28.664505 14.664764 16.268784
19 6 10061003 -30.715027 15.479874 18.623489
20 6 10061003 -29.278717 15.893097 18.965500
.....................
3788 8 10081003 -9.247849 6.120590 -1.474167
3789 8 10081003 15.471008 -13.852966 8.240600
3790 8 10081003 -13.926788 3.540497 -2.907196
3791 8 10081003 16.198853 -12.917511 14.811920
3792 8 10081003 22.622437 -23.019684 -0.739059
3793 8 10081003 3.396317 5.900620 -6.573547
3794 8 10081003 33.323120 -15.409149 -9.781860
3795 8 10081003 6.392471 -14.201324 -9.648254
3796 8 10081003 18.792770 -14.244553 -4.147827
3797 8 10081003 22.774612 2.954117 -12.650513
3798 8 10081003 30.990067 -11.527527 -7.130386
3799 8 10081003 -27.338684 5.748734 0.941055
3800 8 10081003 -39.684860 11.293457 -11.507996
3801 8 10081003 28.080826 -10.229416 -6.089935
3802 8 10081003 -5.670090 7.435303 -5.605637
3803 8 10081003 21.316132 -23.864853 18.476120
3804 8 10081003 -11.272171 4.099228 -3.548981
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000499 0.0000140 0.0000132
ONIOM: saving gridpoint 17
ONIOM: generating point 3 -- low level on real system.
TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ
ADMP step 0
GnVelC Random: Velocity
I= 1 X= 6.776577902369D-01 Y= 7.429033107124D-01 Z= 8.096585665196D-01
I= 2 X= 5.918403073752D-01 Y= 3.410950604214D-01 Z= 2.852121111959D-01
I= 3 X= 1.912162494242D-01 Y= 7.195232935778D-01 Z= 5.673842562704D-01
I= 4 X= 4.035037873473D-02 Y= 3.464603346208D-01 Z= 5.858358356755D-01
I= 5 X= 6.576648108690D-01 Y= 9.959465304093D-02 Z= 8.182893439322D-01
I= 6 X= 8.670178057043D-01 Y= 3.534648908784D-01 Z= 7.267570405295D-01
I= 7 X= 1.025500711929D-03 Y= 8.939887521728D-01 Z= 7.731926121609D-01
I= 8 X= 9.932536737017D-01 Y= 5.939934533863D-01 Z= 1.829446915654D-01
I= 9 X= 5.054578524157D-01 Y= 7.770446094561D-01 Z= 9.261531115822D-01
I= 10 X= 9.815086095314D-01 Y= 6.419385499426D-01 Z= 2.810935657148D-01
I= 11 X= 9.936315650832D-01 Y= 4.832333429859D-01 Z= 2.056216312214D-01
I= 12 X= 7.970811004294D-01 Y= 2.893434260126D-01 Z= 2.184070261305D-01
I= 13 X= 4.528299356652D-01 Y= 4.840339715736D-01 Z= 2.196478698625D-01
I= 14 X= 2.400970460947D-01 Y= 8.524123138214D-01 Z= 9.521498969773D-02
I= 15 X= 6.664348270894D-01 Y= 1.112309135018D-01 Z= 7.487522170761D-01
I= 16 X= 7.537419652212D-01 Y= 5.432707802619D-01 Z= 6.402394317401D-01
I= 17 X= 6.938201216239D-01 Y= 4.065712452743D-01 Z= 4.493823638380D-01
I= 18 X= 6.047535043279D-01 Y= 2.796494855834D-01 Z= 3.625962705420D-02
I= 19 X= 4.392407634703D-01 Y= 5.894692012019D-01 Z= 8.514689753030D-01
I= 20 X= 1.318822720409D-01 Y= 5.451881917798D-01 Z= 5.038940841811D-01
I= 21 X= 3.412914431139D-01 Y= 1.255082830964D-01 Z= 2.578359177035D-01
I= 22 X= 8.575271297832D-01 Y= 2.583264278496D-01 Z= 3.559020243122D-03
I= 23 X= 4.692227213681D-01 Y= 3.985585498711D-01 Z= 1.490183920917D-01
I= 24 X= 7.989043717223D-01 Y= 3.777960189623D-01 Z= 1.447154148456D-01
I= 25 X= 3.153796871469D-01 Y= 4.830437434169D-01 Z= 6.151675398419D-01
I= 26 X= 4.946748718186D-01 Y= 2.325920012202D-01 Z= 2.637587354152D-01
I= 27 X= 7.979414552842D-01 Y= 1.273059226578D-01 Z= 7.555017104672D-01
I= 28 X= 5.373804907518D-01 Y= 2.186307798502D-01 Z= 9.800021756780D-01
I= 29 X= 3.059305380088D-01 Y= 1.603962654954D-02 Z= 9.004956387307D-01
I= 30 X= 7.874738065718D-01 Y= 7.744636790071D-02 Z= 9.100664490394D-01
I= 31 X= 3.501381765724D-01 Y= 2.744026708857D-01 Z= 5.802461083496D-01
I= 32 X= 8.871866385019D-01 Y= 3.052951115108D-01 Z= 5.929463015211D-01
I= 33 X= 8.925316248420D-01 Y= 1.663241799001D-01 Z= 4.256577251808D-01
.........................................................
I= 121 X= 1.498663025368D-01 Y= 8.716564751648D-01 Z= 3.333545121417D-01
I= 122 X= 7.493221588023D-01 Y= 5.000403072668D-01 Z= 1.537117078013D-01
I= 123 X= 7.319811292438D-01 Y= 3.375806550668D-01 Z= 9.357907214122D-01
I= 124 X= 8.317410793481D-01 Y= 1.116389466639D-01 Z= 6.949149641900D-01
I= 125 X= 4.867354564124D-01 Y= 3.701192992570D-01 Z= 8.445574220804D-01
I= 126 X= 8.648755307001D-01 Y= 4.132442558898D-01 Z= 1.048478645677D-01
I= 127 X= 1.088530011894D-01 Y= 7.089483036526D-01 Z= 6.707578230701D-02
I= 128 X= 2.950559491665D-02 Y= 6.698220167023D-01 Z= 4.232391602945D-01
I= 129 X= 7.227531569762D-02 Y= 6.036313590762D-01 Z= 4.280923796675D-01
I= 130 X= 1.622538432893D-01 Y= 3.267660745229D-02 Z= 3.357255612816D-01
I= 131 X= 4.007465894575D-01 Y= 1.174106869921D-01 Z= 6.616530705776D-01
I= 132 X= 3.478907738666D-01 Y= 8.998913577591D-01 Z= 2.929158225406D-01
I= 133 X= 7.160834571544D-02 Y= 3.770065927430D-01 Z= 1.838729427151D-01
I= 134 X= 4.419254447846D-01 Y= 9.290318495045D-01 Z= 6.234673527427D-01
I= 135 X= 6.840112607191D-01 Y= 9.346254588634D-01 Z= 6.769162175020D-01
I= 136 X= 5.716952740529D-01 Y= 5.109512496384D-01 Z= 3.995983728526D-01
I= 137 X= 8.656969171634D-01 Y= 2.969537697319D-01 Z= 9.080806784037D-01
I= 138 X= 4.386324926584D-01 Y= 4.961049915182D-01 Z= 7.203289078318D-01
I= 139 X= 9.586983976151D-01 Y= 2.535166802289D-02 Z= 5.457962320838D-01
...............................................................................
I= 170 X= 5.648942257666D-01 Y= 9.242218890960D-01 Z= 2.774188703565D-01
I= 171 X= 5.177369441075D-01 Y= 1.955849845131D-01 Z= 1.510467900482D-01
I= 172 X= 1.306142740409D-01 Y= 4.430019937538D-02 Z= 5.833962674285D-01
I= 173 X= 2.624309281191D-02 Y= 6.315315600128D-01 Z= 4.734717035940D-01
I= 174 X= 4.686489325095D-01 Y= 2.189616229286D-01 Z= 5.121960744695D-01
I= 175 X= 2.314297605959D-01 Y= 6.548492787423D-01 Z= 6.003814874955D-01
I= 176 X= 1.366958993321D-01 Y= 9.103008829080D-01 Z= 3.600705439251D-01
I= 177 X= 2.189836318436D-01 Y= 1.017466662529D-01 Z= 2.530364676241D-01
I= 178 X= 3.188783007951D-01 Y= 8.205227247698D-01 Z= 6.154473299165D-01
I= 179 X= 6.945070362200D-01 Y= 5.081637605283D-01 Z= 3.309000938154D-01
I= 180 X= 2.827522605894D-01 Y= 4.876951038483D-01 Z= 4.415148193791D-01
I= 181 X= 9.083870102547D-01 Y= 6.740791115064D-01 Z= 1.603217884251D-02
I= 182 X= 3.127084178840D-01 Y= 9.724427692914D-01 Z= 3.995377049695D-01
I= 183 X= 5.314846154354D-01 Y= 9.195560494235D-01 Z= 7.976066840650D-01
I= 184 X= 9.090279007873D-01 Y= 7.019169589306D-01 Z= 5.492717333505D-01
I= 185 X= 8.969714703454D-02 Y= 5.132605021274D-01 Z= 1.427001454616D-01
I= 186 X= 5.512668780363D-01 Y= 3.184104347604D-01 Z= 8.942491791744D-01
I= 187 X= 4.877636331030D-01 Y= 4.864799003905D-01 Z= 1.944001591202D-01
I= 188 X= 9.407640338651D-01 Y= 4.441254487586D-01 Z= 7.924783613926D-02
I= 189 X= 5.555375824353D-01 Y= 2.581248092917D-01 Z= 3.810669088354D-01
I= 190 X= 9.326651509515D-01 Y= 4.323934120728D-01 Z= 7.300964905765D-01
.........................................................................
I= 225 X= 5.754887250496D-01 Y= 7.136663633162D-01 Z= 5.405623105244D-01
I= 226 X= 4.905107944817D-01 Y= 1.255468143278D-01 Z= 9.154996515294D-01
I= 227 X= 9.124244668287D-01 Y= 6.822283062337D-01 Z= 5.438124245363D-01
I= 228 X= 9.960803707216D-01 Y= 6.671503524729D-01 Z= 8.604379703473D-01
I= 229 X= 1.833388417501D-01 Y= 8.353902468700D-01 Z= 3.739411542412D-01
I= 230 X= 1.438100460327D-01 Y= 5.462932701290D-01 Z= 1.723142899003D-01
I= 231 X= 9.974014570704D-01 Y= 3.988591186274D-01 Z= 3.571293712204D-02
I= 232 X= 3.408321388571D-01 Y= 4.567335619321D-01 Z= 5.796308003039D-01
I= 233 X= 6.179377177400D-01 Y= 7.624443554594D-01 Z= 3.254132480938D-01
I= 234 X= 9.151397963873D-01 Y= 4.813066620889D-01 Z= 4.225837093581D-01
...............................................................................
I= 257 X= 2.737164464267D-01 Y= 8.144126238808D-01 Z= 2.072012496475D-01
I= 258 X= 1.137003884281D-01 Y= 9.975495393416D-02 Z= 5.670891801156D-01
I= 259 X= 1.720444198566D-01 Y= 4.118682429039D-01 Z= 2.972601186744D-01
I= 260 X= 7.845562935786D-02 Y= 6.520216837607D-01 Z= 3.581388247403D-01
I= 261 X= 5.146806743936D-01 Y= 6.575794354998D-01 Z= 7.269273239325D-01
I= 262 X= 6.193786578326D-01 Y= 4.633325874891D-01 Z= 4.428923365881D-02
I= 263 X= 7.541523781647D-01 Y= 7.372005737411D-01 Z= 6.195605052079D-01
I= 264 X= 9.902842402494D-01 Y= 9.427432697933D-01 Z= 2.240895887732D-01
I= 265 X= 1.017952781056D-01 Y= 3.227321147425D-01 Z= 4.553151755344D-01
I= 266 X= 8.745216690275D-01 Y= 7.685656121023D-01 Z= 3.036353170965D-01
...................................................
I= 394 X= 8.868297695626D-02 Y= 8.499054359335D-01 Z= 3.306490602989D-01
I= 395 X= 6.801838135278D-01 Y= 4.822623133916D-01 Z= 2.429716488333D-01
I= 396 X= 7.418313230922D-01 Y= 2.970843708325D-01 Z= 8.513042499771D-02
I= 397 X= 7.560152553903D-01 Y= 7.834990228932D-01 Z= 2.960350095939D-01
I= 398 X= 5.252931215816D-01 Y= 3.447618496464D-01 Z= 3.382005118640D-01
I= 399 X= 4.404398901008D-01 Y= 7.818450467193D-01 Z= 9.487395007943D-01
I= 400 X= 8.707942395962D-01 Y= 6.256141046197D-01 Z= 9.039444052109D-01
I= 401 X= 7.407698511441D-01 Y= 1.039473807629D-01 Z= 1.816805829240D-01
I= 402 X= 3.600298661670D-01 Y= 9.121029342966D-01 Z= 1.600449772712D-01
......................
I= 3774 X= 2.533447644834D+01 Y= 1.960431584993D+00 Z= -2.515443943288D+01
I= 3775 X= -2.225882044951D+01 Y= 2.285699103710D+01 Z= 8.352271952598D+00
I= 3776 X= -5.392056622353D+00 Y= 4.826307576970D+01 Z= -3.465062389261D+00
I= 3777 X= 3.225243878794D+01 Y= 7.125833563063D+00 Z= 3.918905977765D-02
I= 3778 X= 1.911333928189D+01 Y= -1.634516594029D+01 Z= -1.496339584208D+01
I= 3779 X= -7.488715656815D+01 Y= -1.731577841502D+01 Z= -1.732958996321D+01
I= 3780 X= 2.174423868081D+01 Y= -2.834606449924D+01 Z= 6.661390362319D+00
I= 3781 X= 2.363511565691D+01 Y= -5.005482555228D+00 Z= -8.130093233235D+00
I= 3782 X= 3.876154943006D+01 Y= 9.653660541042D-01 Z= 2.150740200544D+01
...............................................................
I= 3796 X= 3.036380680649D+01 Y= -2.564385628470D+01 Z= -3.013132494856D+00
I= 3797 X= 3.788839769091D+01 Y= 6.856919865175D+00 Z= -1.908088042878D+01
I= 3798 X= 5.341335769796D+01 Y= -2.050942124877D+01 Z= -8.649352180029D+00
I= 3799 X= -5.681200736532D+01 Y= 1.213798064148D+01 Z= 6.603460807716D+00
I= 3800 X= -8.014289879373D+01 Y= 2.261598859419D+01 Z= -1.692183619661D+01
I= 3801 X= 4.791568895339D+01 Y= -1.805634696869D+01 Z= -6.683184735342D+00
I= 3802 X= -1.586429902063D+01 Y= 1.532513415570D+01 Z= -5.767994148638D+00
I= 3803 X= 3.513226992062D+01 Y= -4.382358860090D+01 Z= 3.973993138006D+01
I= 3804 X= -2.645069788488D+01 Y= 9.020866046929D+00 Z= -1.881477559082D+00
MW Cartesian velocity:
.................
Electronic spatial extent (au): = 185910.7346
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0110 Y= -0.0147 Z= -1.0037 Tot= 1.0039
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -25.2367 YY= -24.8691 ZZ= -60.7318
XY= 0.2965 XZ= 34.3766 YZ= -11.2714
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 11.7091 YY= 12.0768 ZZ= -23.7859
XY= 0.2965 XZ= 34.3766 YZ= -11.2714
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 2638.0816 YYY= -802.3627 ZZZ= -2240.4248 XYY= 848.8174
XXY= -283.1377 XXZ= -1625.4791 XZZ= 2079.1546 YZZ= -666.9490
YYZ= -547.6540 XYZ= 383.6906
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -182161.1830 YYYY= -17366.7624 ZZZZ= -66991.6024 XXXY= 28692.0608
XXXZ= 86502.5567 YYYX= 27431.6059 YYYZ= -15081.9021 ZZZX= 76656.2600
ZZZY= -24447.7780 XXYY= -32016.6718 XXZZ= -78964.2761 YYZZ= -14590.8374
XXYZ= -17884.7450 YYXZ= 18718.7375 ZZXY= 22774.2111
N-N= 1.124559204513D+02 E-N=-1.177156866917D+03 KE= 3.557661343424D+02
...................
A people that values its privileges above its principles soon loses both.
-- Dwight D. Eisenhower
File lengths (MBytes): RWF= 576 Int= 0 D2E= 0 Chk= 563 Scr= 1
Normal termination of Gaussian 09 at Sat Jul 09 15:45:51 2016.
....................................
DIMER 2RH1.pdb (7608 heavy atoms); ADMP with ONIOM:
.........................................
-----------------------------------------------
1/14=-1,29=20000,38=1,52=2,56=1,57=2,61=2,64=2,115=4/1,21;
2/12=2,17=6,18=5,29=2,40=1/2;
1/14=-1,38=1,52=2,53=3172,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=2032,61=2,115=4/20;
3/6=3,11=2,16=1,25=1,30=1,65=-1,71=1,74=205,89=400,90=600/1,2,3;
4/112=4/1;
5/5=2,14=200,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1,33=-1,88=4/1,2,3,16;
1/14=-1,52=2,53=1022,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=3015,61=2,64=2,115=4/20;
7/7=1,9=1,44=-1,88=4/16;
1/14=-1,52=2,61=2,64=2,115=4/21(2);
2/29=1/2;
99/12=1/99;
2/29=1/2;
1/14=-1,52=2,53=3173,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/16=2,20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=2033,61=2,115=4/20;
3/6=3,11=2,16=1,25=1,30=1,65=-1,71=1,74=205,89=400,90=600/1,2,3;
5/5=2,14=100/2;
7/7=1,33=-1,88=4/1,2,3,16;
1/14=-1,52=2,53=1023,61=2,64=2,115=4/20;
3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2,65=-1,71=1,89=400,90=600/1;
4/16=2,20=10,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/14=-1,52=2,53=3015,61=2,64=2,115=4/20;
7/7=1,9=1,44=-1,88=4/16;
1/14=-1,52=2,61=2,64=2,115=4/21(-15);
2/29=1/2;
99/12=1/99;
...........
= 3 IAn= 6 Valence= 5.
JB= 1 J= 4 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 2 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 8 IAn= 6 Valence= 5.
JB= 1 J= 9 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 15 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 7 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 12 IAn= 6 Valence= 5.
JB= 1 J= 13 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 2 J= 14 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 3 J= 11 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 17 IAn= 6 Valence= 5.
JB= 1 J= 18 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 22 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 16 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 24 IAn= 6 Valence= 5.
JB= 1 J= 25 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 36 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 23 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 27 IAn= 6 Valence= 5.
JB= 1 J= 28 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 29 IAn= 6 IBT=12 Dist= 1.44D+00
JB= 3 J= 26 IAn= 6 IBT= 1 Dist= 1.50D+00
I= 29 IAn= 6 Valence= 5.
JB= 1 J= 31 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 2 J= 32 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 3 J= 27 IAn= 6 IBT=12 Dist= 1.44D+00
I= 31 IAn= 6 Valence= 5.
JB= 1 J= 33 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 2 J= 29 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 3 J= 30 IAn= 7 IBT=12 Dist= 1.37D+00
I= 38 IAn= 6 Valence= 5.
JB= 1 J= 39 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 43 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 37 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 45 IAn= 6 Valence= 5.
JB= 1 J= 46 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 50 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 44 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 52 IAn= 6 Valence= 5.
JB= 1 J= 53 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 54 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 51 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 56 IAn= 6 Valence= 5.
JB= 1 J= 57 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 62 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 55 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 64 IAn= 6 Valence= 5.
JB= 1 J= 65 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 66 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 63 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 68 IAn= 6 Valence= 5.
JB= 1 J= 69 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 74 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 67 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 76 IAn= 6 Valence= 5.
JB= 1 J= 77 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 81 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 75 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 83 IAn= 6 Valence= 5.
JB= 1 J= 84 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 89 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 82 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 91 IAn= 6 Valence= 5.
JB= 1 J= 92 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 95 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 90 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 97 IAn= 6 Valence= 5.
JB= 1 J= 98 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 103 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 96 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 105 IAn= 6 Valence= 5.
JB= 1 J= 106 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 111 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 104 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 113 IAn= 6 Valence= 5.
JB= 1 J= 114 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 118 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 112 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 120 IAn= 6 Valence= 5.
JB= 1 J= 121 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 126 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 119 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 128 IAn= 6 Valence= 5.
JB= 1 J= 129 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 131 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 127 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 133 IAn= 6 Valence= 5.
JB= 1 J= 134 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 139 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 132 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 141 IAn= 6 Valence= 5.
JB= 1 J= 142 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 146 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 140 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 148 IAn= 6 Valence= 5.
JB= 1 J= 149 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 157 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 147 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 151 IAn= 6 Valence= 5.
JB= 1 J= 152 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 2 J= 153 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 3 J= 150 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 159 IAn= 6 Valence= 5.
JB= 1 J= 160 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 161 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 158 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 163 IAn= 6 Valence= 5.
JB= 1 J= 164 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 169 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 162 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 166 IAn= 6 Valence= 5.
JB= 1 J= 167 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 168 IAn= 7 IBT= 2 Dist= 1.32D+00
JB= 3 J= 165 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 171 IAn= 6 Valence= 5.
JB= 1 J= 172 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 176 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 170 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 178 IAn= 6 Valence= 5.
JB= 1 J= 179 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 184 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 177 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 186 IAn= 6 Valence= 5.
JB= 1 J= 187 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 191 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 185 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 193 IAn= 6 Valence= 5.
JB= 1 J= 194 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 199 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 192 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 201 IAn= 6 Valence= 5.
JB= 1 J= 202 IAn= 8 IBT= 2 Dist= 1.21D+00
JB= 2 J= 206 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 200 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 208 IAn= 6 Valence= 5.
JB= 1 J= 209 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 211 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 207 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 213 IAn= 6 Valence= 5.
JB= 1 J= 214 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 219 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 212 IAn= 6 IBT= 1 Dist= 1.55D+00
..................
I= 6405 IAn= 6 Valence= 5.
JB= 1 J= 6406 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6412 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6404 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 6409 IAn= 6 Valence= 5.
JB= 1 J= 6410 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 2 J= 6411 IAn= 8 IBT= 2 Dist= 1.27D+00
JB= 3 J= 6408 IAn= 6 IBT= 1 Dist= 1.49D+00
I= 6414 IAn= 6 Valence= 5.
JB= 1 J= 6415 IAn= 8 IBT= 2 Dist= 1.21D+00
JB= 2 J= 6417 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 6413 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 6419 IAn= 6 Valence= 5.
JB= 1 J= 6420 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 6422 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6418 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 6424 IAn= 6 Valence= 5.
JB= 1 J= 6425 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 6429 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6423 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 6431 IAn= 6 Valence= 5.
JB= 1 J= 6432 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6437 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6430 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 6434 IAn= 6 Valence= 5.
JB= 1 J= 6435 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6436 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6433 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 6439 IAn= 6 Valence= 5.
JB= 1 J= 6440 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6445 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 6438 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 6447 IAn= 6 Valence= 5.
JB= 1 J= 6448 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6450 IAn= 7 IBT=12 Dist= 1.35D+00
JB= 3 J= 6446 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 6452 IAn= 6 Valence= 5.
JB= 1 J= 6453 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6459 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6451 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 6461 IAn= 6 Valence= 5.
JB= 1 J= 6462 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 6465 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6460 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 6467 IAn= 6 Valence= 5.
JB= 1 J= 6468 IAn= 8 IBT= 2 Dist= 1.21D+00
JB= 2 J= 6476 IAn= 7 IBT= 2 Dist= 1.32D+00
JB= 3 J= 6466 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 6473 IAn= 6 Valence= 5.
JB= 1 J= 6474 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 2 J= 6475 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 6472 IAn= 7 IBT=12 Dist= 1.33D+00
I= 6478 IAn= 6 Valence= 5.
JB= 1 J= 6479 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 6490 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6477 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 6481 IAn= 6 Valence= 5.
JB= 1 J= 6482 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 6483 IAn= 6 IBT=12 Dist= 1.43D+00
JB= 3 J= 6480 IAn= 6 IBT= 1 Dist= 1.46D+00
I= 6483 IAn= 6 Valence= 5.
JB= 1 J= 6485 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 2 J= 6486 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 3 J= 6481 IAn= 6 IBT=12 Dist= 1.43D+00
I= 6485 IAn= 6 Valence= 5.
JB= 1 J= 6487 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 6483 IAn= 6 IBT=12 Dist= 1.41D+00
JB= 3 J= 6484 IAn= 7 IBT=12 Dist= 1.36D+00
I= 6492 IAn= 6 Valence= 5.
JB= 1 J= 6493 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 6502 IAn= 7 IBT=12 Dist= 1.32D+00
JB= 3 J= 6491 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 6495 IAn= 6 Valence= 5.
JB= 1 J= 6496 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 2 J= 6497 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 3 J= 6494 IAn= 6 IBT= 1 Dist= 1.50D+00
I= 6500 IAn= 6 Valence= 5.
JB= 1 J= 6501 IAn= 8 IBT= 1 Dist= 1.37D+00
JB= 2 J= 6498 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 6499 IAn= 6 IBT=12 Dist= 1.39D+00
I= 6504 IAn= 6 Valence= 5.
JB= 1 J= 6505 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6510 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6503 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 6507 IAn= 6 Valence= 5.
JB= 1 J= 6508 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 6509 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6506 IAn= 6 IBT= 1 Dist= 1.49D+00
I= 6512 IAn= 6 Valence= 5.
JB= 1 J= 6513 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 6519 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 6511 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 6516 IAn= 6 Valence= 5.
JB= 1 J= 6517 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 6518 IAn= 7 IBT=12 Dist= 1.34D+00
............................
I= 7251 IAn= 6 Valence= 5.
JB= 1 J= 7252 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 7253 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 3 J= 7250 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 7256 IAn= 6 Valence= 5.
JB= 1 J= 7257 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 7265 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7255 IAn= 6 IBT= 1 Dist= 1.50D+00
I= 7259 IAn= 6 Valence= 5.
JB= 1 J= 7260 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 2 J= 7261 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 3 J= 7258 IAn= 6 IBT= 1 Dist= 1.49D+00
I= 7267 IAn= 6 Valence= 5.
JB= 1 J= 7268 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 7276 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 7266 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 7273 IAn= 6 Valence= 5.
JB= 1 J= 7274 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 2 J= 7275 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 7272 IAn= 7 IBT=12 Dist= 1.34D+00
I= 7278 IAn= 6 Valence= 5.
JB= 1 J= 7279 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 7284 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7277 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 7286 IAn= 6 Valence= 5.
JB= 1 J= 7287 IAn= 8 IBT= 2 Dist= 1.21D+00
JB= 2 J= 7289 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7285 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 7291 IAn= 6 Valence= 5.
JB= 1 J= 7292 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 7300 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7290 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 7294 IAn= 6 Valence= 5.
JB= 1 J= 7295 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 2 J= 7296 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 3 J= 7293 IAn= 6 IBT= 1 Dist= 1.52D+00
I= 7302 IAn= 6 Valence= 5.
JB= 1 J= 7303 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 7309 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7301 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 7306 IAn= 6 Valence= 5.
JB= 1 J= 7307 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 7308 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7305 IAn= 6 IBT= 1 Dist= 1.54D+00
I= 7311 IAn= 6 Valence= 5.
JB= 1 J= 7312 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 7318 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 7310 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 7315 IAn= 6 Valence= 5.
JB= 1 J= 7316 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 2 J= 7317 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 3 J= 7314 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 7320 IAn= 6 Valence= 5.
JB= 1 J= 7321 IAn= 8 IBT= 2 Dist= 1.23D+00
JB= 2 J= 7326 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 7319 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 7328 IAn= 6 Valence= 5.
JB= 1 J= 7329 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 7334 IAn= 7 IBT=12 Dist= 1.35D+00
JB= 3 J= 7327 IAn= 6 IBT= 1 Dist= 1.55D+00
I= 7336 IAn= 6 Valence= 5.
JB= 1 J= 7337 IAn= 8 IBT= 2 Dist= 1.24D+00
JB= 2 J= 7340 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7335 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 7339 IAn= 16 Valence= 3.
JB= 1 J= 7352 IAn= 6 IBT=12 Dist= 1.62D+00
JB= 2 J= 7338 IAn= 6 IBT= 1 Dist= 1.80D+00
I= 7348 IAn= 6 Valence= 5.
JB= 1 J= 7349 IAn= 8 IBT= 2 Dist= 1.22D+00
JB= 2 J= 7350 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 7351 IAn= 6 IBT= 1 Dist= 1.51D+00
I= 7352 IAn= 6 Valence= 5.
JB= 1 J= 7353 IAn= 8 IBT= 2 Dist= 1.25D+00
JB= 2 J= 7354 IAn= 6 IBT= 1 Dist= 1.51D+00
JB= 3 J= 7339 IAn= 16 IBT=12 Dist= 1.62D+00
I= 7392 IAn= 16 Valence= 8.
JB= 1 J= 7393 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 2 J= 7394 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 3 J= 7395 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 4 J= 7396 IAn= 8 IBT= 2 Dist= 1.46D+00
I= 7397 IAn= 16 Valence= 8.
JB= 1 J= 7398 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 2 J= 7399 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 3 J= 7400 IAn= 8 IBT= 2 Dist= 1.45D+00
JB= 4 J= 7401 IAn= 8 IBT= 2 Dist= 1.45D+00
I= 7402 IAn= 16 Valence= 8.
JB= 1 J= 7403 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 2 J= 7404 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 3 J= 7405 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 4 J= 7406 IAn= 8 IBT= 2 Dist= 1.46D+00
I= 7407 IAn= 16 Valence= 8.
JB= 1 J= 7408 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 2 J= 7409 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 3 J= 7410 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 4 J= 7411 IAn= 8 IBT= 2 Dist= 1.46D+00
I= 7412 IAn= 16 Valence= 8.
JB= 1 J= 7413 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 2 J= 7414 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 3 J= 7415 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 4 J= 7416 IAn= 8 IBT= 2 Dist= 1.47D+00
I= 7417 IAn= 16 Valence= 8.
JB= 1 J= 7418 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 2 J= 7419 IAn= 8 IBT= 2 Dist= 1.46D+00
JB= 3 J= 7420 IAn= 8 IBT= 2 Dist= 1.47D+00
JB= 4 J= 7421 IAn= 8 IBT= 2 Dist= 1.47D+00
I= 7431 IAn= 6 Valence= 5.
JB= 1 J= 7432 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 2 J= 7436 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 3 J= 7430 IAn= 8 IBT= 1 Dist= 1.36D+00
I= 7435 IAn= 6 Valence= 5.
JB= 1 J= 7436 IAn= 6 IBT= 1 Dist= 1.46D+00
JB= 2 J= 7437 IAn= 7 IBT=12 Dist= 1.38D+00
JB= 3 J= 7434 IAn= 6 IBT= 2 Dist= 1.36D+00
I= 7436 IAn= 6 Valence= 5.
JB= 1 J= 7439 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 7431 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 3 J= 7435 IAn= 6 IBT= 1 Dist= 1.46D+00
I= 7438 IAn= 6 Valence= 5.
JB= 1 J= 7439 IAn= 6 IBT= 1 Dist= 1.46D+00
JB= 2 J= 7440 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 3 J= 7437 IAn= 7 IBT=12 Dist= 1.38D+00
I= 7439 IAn= 6 Valence= 5.
JB= 1 J= 7443 IAn= 6 IBT= 2 Dist= 1.38D+00
JB= 2 J= 7436 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 7438 IAn= 6 IBT= 1 Dist= 1.46D+00
Include all MM classes
.........
Ref. 1. L. Chung, W. Sameera, R. Ramozzi, A. Page, M. Hatanaka, G. Petrova, T. Harris, X. Li, Z. Ke, F. Liu, H. Li, L. Ding, K. Morokuma, The ONIOM Method and Its Applications, Chem. Rev. 2015, 115, 5678-5796
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