# Theoretical Chemistry

How can I do ECP calculations in MOLPRO?
I'm a new user of Molpro program and I want to perform ECP calculations for the system containing Mo atom. Input file was prepared as follows: ***,m3cbbp memory,8,mw Gprint,basis,orbitals geometry={ 15 m3cbbp Mo -0.09716000 0.26637500 0.00000000 O -1.79419000 0.36496300 0.00000000 O 0.04006900 2.19948500 0.00000000 O 1.84082000 0.42802900 0.00000000 C 0.04006900 -1.27345300 1.36729600 C 0.04006900 -1.27345300 -1.36729600 C 0.11682800 -2.09591500 0.00000000 H -0.82289600 2.62378800 0.00000000 H 2.43733100 1.17741700 0.00000000 H 0.96061600 -1.32683200 1.93153400 H 0.96061600 -1.32683200 -1.93153400 H -0.83986900 -1.51200600 1.94764000 H -0.83986900 -1.51200600 -1.94764000 H 1.06949600 -2.61087700 0.00000000 H -0.72011600 -2.78328300 0.00000000 } basis={def2-qzvpp, ! Q=14., MEFIT, HF, Ref A7. ECP,Mo,28,4,0; 1; 2,1.000000,0.000000; 2; 2,9.129908,175.676315; 2,4.483216,23.476129; 2; 2,7.834779,123.152561; 2,4.709617,19.424631; 2; 2,6.747459,49.376617; 2,3.388006,9.974707; 2; 2,9.360000,-24.705856; 2,4.680000,-4.092287; ! Referenzen: ! Unveröffentlicht: ! [A7] Dirk Andrae, Diplomarbeit (1989) } hf ccsd(t) eccsdt(i)=energy --- I only know that the error is in the definition of the base, but I have no idea how I should write this correctly to do ECP calculations with a def2-qzvpp basis set.
Tatiana Korona · University of Warsaw
basis={default=def2-qzvpp, and more memory (I wrote you about this privately several days ago, but the answer may also be interesting for other people, so I add it here too)
How do I calculate the eigenvectors for any system using gaussian?
While we are optimising any molecule using Gaussian, we can get different kinds of values, e.g. energies, frequencies, eigenvalues, etc., but without knowing the eigenvectors how can we get the above values? Can you tell me where and how to get the eigenvectors?
Marat Talipov · Marquette University
Dear Mohammad, I am sure you meant something like "eigenvectors are computed as linear combinations of the basis set functions"
Which method is suitable for calculating TST rate constants for gas phase bimolecular reactions?
Reactions like Ether + OH or Ether + Cl atom
Manas Dash · Indian Institute of Technology Madras
Dear Hari, Try ab-initio method like G3(MP2), G2(MP2), G3MP2B3 etc... Hybrid density funtionals like M06-2X, MPWB1k with 6-31+G(d,p) would be appropriate for these kind of systems
Can we use (and under which conditions) a geometry obtained from IRC calculations?
Or can we report a structure with an RMS gradient of 1 x 10 power -4? During full optimization of metal complex (from IRC), I end up with a proton shifted structure (between ligands). This proton shifted structure is not what I want. Before this proton shifting occurs, the original structure goes down to an RMS as low as 1 x 10 power -4. How can I solve this problem? Maybe optimizing under loose conditions? Or some special IOp keywords?
Hatem Maraqah · Hebron University
I agree with Farooq Kiani
dihedral scan in Gaussian 03
Can anybody tell how to make dihedral scan in Gaussian 03?
Sayyed Faramarz Tayyari · Ferdowsi University Of Mashhad
There is two ways for scanning the dihedral angle. 1. Fixing all other geometrical parameters, then by writing scan. The in geometries select the dihedral angle that you want to scan. for example D5 0.0 24 15.0 which means you start the scanning of D5 from 0.0 degree in 24 steps by 15.0 degrees in each step. You should be carefully check that other parameters are not dependent to the position of the atom which is subject to changing. Second way is scanning the dihedral angle in steps but all other parameters are subject to full optimization. This is done by selecting OPT=MODREDUDANT and putting the following order a line after the geometries. * 4 5 * R 9 4 5 12 S 24 15.0 the first line orders that all dihedral angles passing through 4 5 bond are subject to change with the dihedral angle 9 4 5 12 which will be scaned by 15.0 degrees in 24 steps.
How one can theoretically calculate the electrical conductivity of materials?
I'm going to calculate the electrical conductivity of some materials (like graphene) theoretically. Do you have any recommendations about suitable theoretical methods or can you suggest good references?
Eva Majerníková · Slovak Academy of Sciences
Regarding the graphene conductivity properties, much work has been done . For a review, see e.g. Abergel et al. Advances in Physics, 59, 261. For theoretical works, e.g.: .works by K. Ziegler et al : Physics E-Low Dimensional systems and nanostructure, 42, 755, Phys. Rev. B, 81, 1404 ; 83, 5115, 86, 5450 ; 87, 2513, J. Phys.A, 45, 35001, Phys.Rev.A, 87, 2513 and references therein.
Why do I have an error message in qcisd calculation?
I am trying to do a frequency calculation using TZVP basis set at QCISd method in Gaussian 09 version, but I have an error message. .................................................... DD1Dir will call FoFDir 1 times, MxPair= 552 NAB= 276 NAA= 0 NBB= 0 NumPrc= 6. DE(Corr)= -1.2204516 E(CORR)= -563.35323981 Delta=-1.16D-09 NORM(A)= 0.12234534D+01 ************* *MAX. CYCLES* ************* Largest amplitude= 3.70D-02 Error termination via Lnk1e in /home/rameswar/g09/l913.exe at Sun Aug 25 14:27:37 2013. Job cpu time: 36 days 4 hours 3 minutes 14.3 seconds. File lengths (MBytes): RWF= 34915 Int= 0 D2E= 0 Chk= 48 Scr= 1 .......................................................................... Can I restart the job again? What are the keywords I need to include in the root section to get a normal termination?
Tam Mai · Institute for Computational Science and Technology, Ho Chi Minh City
Hi, In this case, you can add the "QCISD=(maxcycle=512)" to your routine section. I hope that it can overcome your error with l913 above. Thanks.
What can i do to get the minimum energy structure in ADF2012 without an imaginary frequency?
I have optimized a molecule at the BP86/TZVPP level of theory using G09 package. When I optimized the same molecule with ADF-2012 at the TZ2P level of theory i got an imaginary frequency. When I followed up the imaginary frequency I did not get the minimum energy structure. What can I do to get the minimum energy structure in ADF?
Stanislav Kuzmin · University of Waterloo
Dear Nijesh, From my experience for ANY structure energy could be minimized. Though, sometimes it takes a lot of time and resources. 1) First of all, try to visualize your imaginary frequency - you will see in what direction the geometry of molecule trying to be changed. If your calculations can not optimize it automatically try to change geometry by yourself, making changes in direction where imaginary frequency tend to make. 2) Increase the precision of calculation (better basis, better integration) 3) try to change open shell-close shell parameters good luck!!
Can someone help me solve the reason for why I'm getting negative frequencies?
I'm calculating a Fischer Tropsch process metals involved but I do not like the cluster as the unit cell is repeated. I get nine negative frequency values with the value of 90 cm-1 - 400 cm-1. I am using Gaussian 09.
Tam Mai · Institute for Computational Science and Technology, Ho Chi Minh City
Excuse me, If it is a transition state, it will have an only negative frequency whose animation shows your desired path, it means it correctly connects the reactant(s) and the product(s) that you know exactly. I think that it is another issue with negative frequency at equilibrium structure. In my experience, we should try to re-optimize with another conformer (e.g. changing dihedral angle related to the bonding with negative frequency, distances, or cis <--> trans,....) that can help us to reach the minimum stable structure on its potential energy surface. The information can be useful for us http://www.gaussian.com/g_whitepap/vib.htm
How do I find out the aggregation number for my ionic liquid micelle in a NaCl solution?
I have NPT simulation data.
Does Janak's theorem predict Ionization potential with better accuracy than it predicts the Electron Affinity, similar to Koopman's theorem?
According to density functional theory.
Robert Balawender · Instytut Chemii Fizycznej PAN
Janak does not predict neiter EA and IE. In Kohn-Sham method, the derivative of the ground-state energy of noninteracting electrons with respect to the orbital occupations is equal to the orbital energy. This result is independent of the form of approximation to E_xc. Integrating the orbital energy between N and N+1, gives negative of the electron affinity. (similar is for N-1 and N). In exact theory, the energy of the frontier orbital is const. and equal to the chemical potential. In approximated DFT, only the energy of orbital with fraction around ½ is a good ionization energy (or electron affinity). See Parr&Yang book eqs.7.612.-7.615
How can I do SA-CASSCF optimization with avtz basis set MOLPRO?
Until now I haven't had any problem with basis set AVTZ (aug-cc-PVTZ) when I used full weight CASSCF to perform optimization for transition state or for minimum. But, MOLPRO is giving errors to do SA-CASSCF (State-Averaged CASSCF) optimization with the same basis set (AVTZ) and reporting that, ------------- GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS Please try with segmented basis set --------------- How can I use a segmented basis set for AVTZ in MOLPRO and is the segmented basis set the same as AVTZ?
Adam Kubas · University College London
Hi I'm not a molpro guru and I do most of my multireference calculations with other codes. However, with SA-CASSCF optimisations you should be careful as your orbitals are optimised to be best for all states you average over. Then you would like to evaluate a single-state gradient with these orbitals what definitely would not give you optimal structure for this particular state and thus usless fequencies. To optimise e.g. first excited state I would probably do SA-CASSCF setting weight of 0 for the ground state and 1 for excited state. Of course this could lead to root flipping issues and so. Cheers, Adam
Any thoughts about the accuracy of Gaussian Composite methods (G1,G2,G3,G4) when applied to calculation of ionization potential of TM complexes?
I'm thinking of using high level ab initio methods in calculating the ionization energy of first row transition metal complex. I am also concerned by the possible computational resources that would be required to carry out such calculation. Say, one have only an access to an HPC not a supercomputer. How realistic or practical would this be? And are there any free software package that is equipped with this method?
Victor Calvo-Perez · University of Chile
I believe that running Wintendo-7 you are able to work with Firefly-gamess an improved gamess with Granovski additions (I am taking of MP4...) here is his home page: http://classic.chem.msu.su/gran/gamess/downloads.html It is a little different ....
• Alexey Nikitin asked a question:
How to make the procedure of molecules overlay comfortable ?
I would like to write a convenient overlay procedure. What features should it have to be really comfortable for everyone?
• How to calculate percentage contribution of a particular excitation from TDDFT output of Gaussian09?
I am doing TDDFT calculation on a dinuclear metal complex with each metal having unpaired electrons. The TDDFT output in G09 software is printing the coefficient for each excitation. So, I think the square of that coefficient multiplied by 100 should give the percentage contribution of that excitation. However, sometimes this coefficient is coming out as more than 1. What does it signify and how can I handle such situations?
Dear Mr. Ghosh, Why don't you use the Swizard software to do this?
• Alexey Nikitin asked a question:
How do I calculate the enthalpy excess when mixing two liquids?
From MD. Could you give the formula?
vibrational calculations in curvilinear coordinates system
Most of the programs use rectilinear normal coordinates in frequency calculations. The molecular vibrations defined by rectilinear normal coordinates are based on the infinitesimal approximation of the nuclear displacements. Therefore, such coordinates are not the useful for describing the molecular vibrations involving large displacements from the equilibrium. For such vibrations curvilinear coordinates system is best choice. Let me know program that do vibrational calculations in curvilinear coordinates system?
Polyrate
Is it possible to predict (simulate) a Magnetic Circular Dichroism (MCD) spectrum with a program like Gaussian, GAMESS?
I would like to predict the MCD's spectrum for different transition metal complexes.
Dipankar Roy · City University of New York - Brooklyn College
See this article "First-principles calculations of magnetic circular dichroism spectra" by Ganyushin & Neese in J. Chem. Phys. 128, 114117 (2008); http://dx.doi.org/10.1063/1.2894297
How do you rotate a cis-2-butene molecule in order to make it trans-2-butene?
Since the double bonds are rigid we cannot rotate the C molecule which is associated with the double bond. I tried changing the dihedral angles of the methyl group atoms but the results are unclear.
Dipankar Roy · City University of New York - Brooklyn College
I am not clear about the purpose of this rotation. But if you are interested in the potential energy surface for this torsional angle rotation you can do a relaxed PES scan.
Does anyone have experience with more than one imaginary frequencies & IRC calculation & G09?
In order to find a Minimum Energy Path, I run an IRC calculation with G09. When the frequencies of the points along the path were computed, I found more than one imaginary frequencies for each one. Is the reaction path found by IRC algorithm correct? Why did I get those negative frequencies for the points along the MEP? What should I do to fix this problem? P.S : The initial geometry (given in the molecule specification section) is that of the transition state
Jiří Černý · Academy of Sciences of the Czech Republic
There are two "problems" here. First, within the rigid rotor harmonic approximation you cannot expect the "frequencies" to be real as you are (at the points along the path) away from the minimum. So this calculation doesn't make much sense but on the other hand it also doesn't suggest any problems with your MEP. I believe, and this is to the second problem, that the recommended way how to "validate" the IRC results is to perform it twice with smaller than default step size and compare if both paths are "equal". Hope this helps.
Can someone advise on how to proceed with the CASSCF study of a reaction?
I want to do CASSCF study of a reaction having two reactants say, A & B. Since energy highly depends on CAS space, the CAS space for reactants, products, and transition states has to be same to compare their energies. So, now I am wondering that, how can I proceed calculation with same CAS space for reactants, products and transition state.
Jiří Černý · Academy of Sciences of the Czech Republic
Hi, if still interested, or maybe for other readers, I would recommend doing it in few steps - in fact it might be a general way how to treat bigger molecules without "obvious" active space. I would first do a RASSCF calculation for reactants and TS with quite big AS for each, allowing say double excitations only (possibel to try more, depends on the resources available). Then carefully select the orbitals involved in transitions and compare/combine the reactants and TS results . Move these orbitals to be the highest occupied and lowest unoccupied. These orbitals will then form the common smaller AS for the actual CASSCF calculations. After that it will be time to consider CASPT2 importance if not just looking for the "mechanism" but also for the energetics.
What is the best personal computer for use in ab initio calculations?
Ab initio calculations takes a very long time and resources. Is there anyone who can advise me on the best computer to be used in performing such tasks?
I have both i7 and AMD Piledriver with 16GB RAM and i found the AMD works better for periodic DFT computations. That being said, the i7 is not a true 8 core (4 core hyper threaded into 8) while the AMD is true 8 core. My advice is to consider a dual xeon based workstations, they offer a huge boost to performance.
How to resolve my small imaginary frequencies?
I'm attempting an optimization of a M(tmtaa)-C60 complex. I have optimized it with B97D/DEF2SVP/AUTO in Gaussian 09. I have used opt=tight, scf=tight, integral=grid=ultrafine, nosymm. Every frequency calculation has given the 3 similar imaginary frequencies (-27-25, 8-7, 5-3). I've used Gaussview to alter the structure in the direction of the imaginary frequencies and then I reoptimize. I run the frequency calculation again and I still end up with 3 imaginary frequencies around the same wavenumbers (they all relate to C60 slightly rocking. None of them deal with the methyl groups on the tmtaa part). Do you think this is an issue of numerical noise and I could say this structure is optimized? I have read in the literature that depending upon the grid used, functional itself, etc. that wave numbers of -50 cm^-1 can be written off.
Look at the whole hessian spectrum, can you identify 6 rotational and translational modes? If you cannot, then may be these near zero frequencies belong to these modes. Otherwise you may need to eliminate these.
Appropriate method and basis set to calculate absorption spectrum?
Can anyone help me in the selection of method and appropriate base function to determine the absorption spectrum of porphyrin (neutral molecule), porphyrin ion and porphyrin anion radical? I am an absolute beginner in these matters. So far, to determine the electron spectrum of porphyrin I used the TD-DFT/6-31G(+ +)dp. Thank you for every answer.
Marcel Brautzsch · Martin Luther University of Halle-Wittenberg
Hello Tadeusz, I would not recommend using the pure DFT functional BLYP in the calculation of your types of molecules as suggested by Marat. Also add a diffuse function to the basis set for your ions. Bryan M. Wong did several benchmarks on different types of molecules using different functionals and basis sets. As you have allready started using a DFT method I suggest you have limited calculational resources so Coupled Cluster Methods are not suitable here. I would recommend using a LC-BLYP, M06 or CAM-B3LYP functional with a cc-pVTZ or your basis set. Best of luck, Marcel
Has any functional been developed which overcomes the flaws of B3LYP?
Has any functional been developed which overcomes the flaws of B3LYP that can be fully used for studies?
Sason Shaik · Hebrew University of Jerusalem
The answer is NO! Or may be, NOT YET? But there are always functionals that are very good for a given type of problem. The task is to find these specific functionals for one's specific problem. Sason
How to get the potential energy surface (PES) for adenine interacting with graphene using DFT?
I want to calculate the minimum energy geometries (mutiple minima) of adenine on surface of graphene
Solomon Jacobson · Henkel AG & Co
It depends on how much computer time you have available. I would start with a model of the graphene surface. You can use a 2-d periodic model or a small cluster model. If you use the small cluster model it should be 2 or 3 time larger than the adenine. Next I would generate several random configurations for adenine-grahene pair. Then minimize with DFT and use a Monte-Carlo accept/reject criteria. I would also fix the graphene geometry at this point, buf you can do a complete miniziation for the best few conformations.
How do I solve the problem with this error message?
End of g2drv frequency-dependent properties file 721 does not exist
Bartosz Trzaskowski · University of Warsaw
I'm 99% sure this is a problem with the lack of disk space for frequency calculations in Gaussian. Most likely youre doing calculations for a large system with relatively large basis set, and the .rwf file just got huge. If you're using Maxdisk keyword, make its value bigger or remove it completely. If not than it means that you're Gaussian scratch folder just run out of disk space. Try removing uneccesary files (other rwfs perhaps?), change the scratch folder to a larger flesystem or buy additional disk space.
How to choose the right PDB file for each cancer cell line?
PDB file for docking
Farid Abrigach · Université Mohammed Premier
Ok thank you very much, just one other thing, is there a dada base or some else to identify the protein of the chosen cell line ?
Can any one help me to solve this MP2 calculation error- Erroneous write?
I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write -1 instead of 343932264.". I've my scratch space more than 80GB. I can run the same kind of MP2 calculations for simple structure containing 8 to 10 atoms and this terminates normally. The program also terminates normally for DFT-B3LYP theory level for 54 atoms with same dual basis set (using Gaussian). I tried to increase the memory but it does not help. Can anyone suggest how to come out of this error with 54 atoms in MP2 calculations?
Bojidarka Ivanova · Technische Universität Dortmund
Mr. Bk. looking the discussion's direction I perfortmed a calculation of the C,H,O,N,Si and Ti system of 80 atoms (below), with normal termination of Gaussian. The gxx.rwf file is 90 MB. Theroretical level is UB3LYP/LANL2DZ. Spin multiplicity is 2. It has not negative eigenvalues! The same system calculated at UMP2/LANL2DZ terminated with message: ' “Convergence failure -- run terminated” the gxx.rfw is 80 MB. Calculations (our) on adsorption of metal ions onto Si- and Ti-containing minerals/crystakls usiang the crystallographic coordinated have shown that, the application of MP2/SDD resulted to higher E-values, than those of DFT/SDD of the total free energy with non-electrostatic terms of 0.83 a.u.. While the DG values (PCM) are higher of 1.53 kcal.mol-1. Than when you may obtained a highly reliable information at lower computational time and costs at DFT, why you obligatory prefere MP2!? Even in the literature have lot correlation studies showing even lower differences between the parameters usinag variety of DFT and MP2 methods for Si- and Ti-systems (adsorption onto minerals, chemical reactions and catalysis, and more). Mr. Lelj, how Ti/Si atoms has your system and/or which operations you requested for the optimization of the stucture giving gxx.rwf in TB?. In this respect the comments of Mr. da Silva are very valuable. The comments of Mr. Trzaskowski are also not for neglecting. INPUT %Chk=0-tisi-1.chk # UB3LYP/LANL2DZ Pop=(Minimal) Test 0-tisi-1 0 2 Ti 0 -7.720032 1.462921 -1.016342 H 0 -7.291428 3.078339 -1.067627 H 0 -7.793900 0.589615 -2.440308 H 0 -7.663254 0.646988 0.442017 Si 0 6.333160 0.407593 -1.135727 H 0 6.110489 1.856216 -1.397324 H 0 7.793915 0.136139 -1.038315 H 0 5.669769 0.026749 0.141815 H 0 5.752380 -0.391312 -2.250000 C 0 -3.728302 3.838211 -1.015854 H 0 -4.383698 4.472992 -1.652756 H 0 -3.982910 2.767365 -1.175537 H 0 -3.880630 4.098846 0.055206 H 0 -2.664673 4.010620 -1.291443 H 0 -0.468552 1.262161 -4.361313 H 0 0.190247 1.241531 -4.114517 H 0 -1.466980 -1.577194 4.361313 H 0 -0.940826 -1.163635 4.142868 H 0 1.695023 5.210327 2.074966 H 0 1.877182 4.635056 2.437485 C 0 -1.357315 1.141998 -1.152924 H 0 -2.196640 0.890289 -1.836456 H 0 -0.716644 1.913498 -1.632385 H 0 -0.755264 0.229385 -0.953598 H 0 -1.758500 1.533356 -0.192383 H 0 -1.131454 -1.307495 -3.228287 H 0 -0.431702 -1.376785 -3.194962 H 0 1.388275 3.961594 -4.205322 H 0 1.746536 3.472565 -3.847519 O 0 -0.766724 4.174057 0.729614 H 0 -0.226212 3.854050 1.430832 H 0 -0.634033 3.519958 0.061569 O 0 0.607025 4.370667 -1.274017 H 0 -0.176056 4.889023 -1.203018 H 0 0.927933 4.379822 -0.386459 N 0 1.223328 2.355484 0.530579 H 0 1.286957 2.484970 -0.479950 H 0 2.176559 2.317932 0.889526 H 0 0.802155 1.440155 0.689865 C 0 2.587600 0.343414 -1.798981 H 0 2.854538 0.279236 -0.720551 H 0 2.954636 -0.564178 -2.327072 H 0 3.054825 1.249054 -2.245010 H 0 1.483047 0.409103 -1.905884 C 0 -2.404160 -1.560272 1.188156 H 0 -1.924835 -0.644989 1.601212 H 0 -2.026413 -2.456604 1.728439 H 0 -2.155350 -1.648682 0.107895 H 0 -3.507828 -1.492142 1.311188 H 0 -3.816971 2.004761 -3.745651 H 0 -4.007324 1.329590 -3.687637 H 0 -4.158157 1.151779 1.043762 H 0 -3.815292 1.559600 1.503800 H 0 -1.489746 3.595093 -3.605072 H 0 -1.401291 4.293015 -3.623184 C 0 4.463531 -3.193832 -1.100800 H 0 5.496796 -3.336900 -1.488525 H 0 4.120500 -4.126053 -0.598984 H 0 3.779755 -2.955139 -1.945618 H 0 4.456772 -2.355972 -0.368744 H 0 1.342300 -4.512497 -1.857376 H 0 1.341537 -4.868271 -1.249969 C 0 3.961334 4.055145 -0.580490 H 0 3.502930 3.586395 -1.479446 H 0 4.793533 4.723923 -0.894424 H 0 4.354080 3.261429 0.093491 H 0 3.192657 4.651245 -0.040787 C 0 0.933243 -2.059570 0.214386 H 0 0.601746 -1.993454 -0.845474 H 0 2.030869 -2.233200 0.248200 H 0 0.411469 -2.905487 0.714279 H 0 0.693634 -1.108536 0.740051 C 0 -1.952972 -4.273697 -1.284058 H 0 -1.535172 -4.468750 -0.271255 H 0 -1.923645 -5.210327 -1.884232 H 0 -1.345490 -3.491379 -1.790146 H 0 -3.005112 -3.922775 -1.191437 O 0 -4.266052 -0.894318 -1.516006 H 0 -4.716736 -1.013077 -0.697372 H 0 -4.948578 -0.893097 -2.164948 OUTPUT %Chk=0-tisi-1.chk ----------------------------------- # UB3LYP/LANL2DZ Pop=(Minimal) Test ----------------------------------- 1/38=1/1; 2/17=6,18=5/2; 3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3; 4/7=2,11=1/1; 5/5=2,32=1,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; -------- 0-tisi-1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Ti 0 -7.72003 1.46292 -1.01634 H 0 -7.29143 3.07834 -1.06763 H 0 -7.7939 0.58962 -2.44031 H 0 -7.66325 0.64699 0.44202 Si 0 6.33316 0.40759 -1.13573 H 0 6.11049 1.85622 -1.39732 ……………………………………………………… C 0 -1.35732 1.142 -1.15292 H 0 -2.19664 0.89029 -1.83646 H 0 -0.71664 1.9135 -1.63239 H 0 -0.75526 0.22939 -0.9536 H 0 -1.7585 1.53336 -0.19238 H 0 -1.13145 -1.3075 -3.22829 H 0 -0.4317 -1.37678 -3.19496 H 0 1.38828 3.96159 -4.20532 H 0 1.74654 3.47256 -3.84752 O 0 -0.76672 4.17406 0.72961 H 0 -0.22621 3.85405 1.43083 H 0 -0.63403 3.51996 0.06157 O 0 0.60703 4.37067 -1.27402 H 0 -0.17606 4.88902 -1.20302 H 0 0.92793 4.37982 -0.38646 N 0 1.22333 2.35548 0.53058 H 0 1.28696 2.48497 -0.47995 H 0 2.17656 2.31793 0.88953 H 0 0.80216 1.44016 0.68987 C 0 2.5876 0.34341 -1.79898 H 0 2.85454 0.27924 -0.72055 H 0 2.95464 -0.56418 -2.32707 H 0 3.05483 1.24905 -2.24501 H 0 1.48305 0.4091 -1.90588 C 0 -2.40416 -1.56027 1.18816 H 0 -1.92484 -0.64499 1.60121 H 0 -2.02641 -2.4566 1.72844 H 0 -2.15535 -1.64868 0.1079 H 0 -3.50783 -1.49214 1.31119 H 0 -3.81697 2.00476 -3.74565 H 0 -4.00732 1.32959 -3.68764 H 0 -4.15816 1.15178 1.04376 ………………………………………………………. H 0 3.50293 3.5864 -1.47945 H 0 4.79353 4.72392 -0.89442 H 0 4.35408 3.26143 0.09349 H 0 3.19266 4.65125 -0.04079 C 0 0.93324 -2.05957 0.21439 H 0 0.60175 -1.99345 -0.84547 H 0 2.03087 -2.2332 0.2482 H 0 0.41147 -2.90549 0.71428 H 0 0.69363 -1.10854 0.74005 C 0 -1.95297 -4.2737 -1.28406 H 0 -1.53517 -4.46875 -0.27125 H 0 -1.92365 -5.21033 -1.88423 H 0 -1.34549 -3.49138 -1.79015 H 0 -3.00511 -3.92278 -1.19144 O 0 -4.26605 -0.89432 -1.51601 H 0 -4.71674 -1.01308 -0.69737 H 0 -4.94858 -0.8931 -2.16495 Stoichiometry C8H66NO3SiTi(2) Framework group C1[X(C8H66NO3SiTi)] Deg. of freedom 234 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 7.199274 -0.169064 -0.240261 2 1 0 6.882601 -1.809468 -0.308808 3 1 0 7.212810 0.722223 -1.654907 4 1 0 7.086799 0.625618 1.226577 5 14 0 -6.893229 -0.079982 -0.356821 6 1 0 -6.571646 -1.507056 -0.633528 7 1 0 -8.369163 0.089487 -0.257418 …………………………………………………………………… 18 1 0 0.256405 1.931241 4.942322 19 1 0 -1.935820 -4.586501 2.805852 20 1 0 -2.157002 -4.028951 3.174301 21 6 0 0.829521 -0.284368 -0.377211 22 1 0 1.649489 0.031574 -1.057559 23 1 0 0.243274 -1.092939 -0.865149 24 1 0 0.166251 0.582598 -0.168641 25 1 0 1.256761 -0.657365 0.579391 26 1 0 0.435715 2.165587 -2.426796 27 1 0 -0.267139 2.186310 -2.393156 28 1 0 -1.716385 -3.253483 -3.460755 29 1 0 -2.107333 -2.794009 -3.098033 30 8 0 0.448779 -3.369510 1.472941 31 1 0 -0.112337 -3.094786 2.177171 32 1 0 0.271396 -2.719056 0.811744 33 8 0 -0.908496 -3.638840 -0.533460 34 1 0 -0.091660 -4.102923 -0.467462 35 1 0 -1.227899 -3.679369 0.353763 36 7 0 -1.661479 -1.689877 1.291895 37 1 0 -1.716202 -1.812761 0.280021 38 1 0 -2.614990 -1.721655 1.650655 ……………………………………………………………….. 54 1 0 1.129756 -2.696580 -2.854979 55 1 0 1.089432 -3.398699 -2.880493 56 6 0 -5.275307 3.640751 -0.282864 57 1 0 -6.316009 3.716614 -0.669671 58 1 0 -4.997031 4.588981 0.228944 59 1 0 -4.576868 3.458496 -1.129745 60 1 0 -5.210933 2.797658 0.440331 61 1 0 -2.252094 5.178528 -1.023668 62 1 0 -2.275681 5.527088 -0.412547 63 6 0 -4.276461 -3.561717 0.161371 64 1 0 -3.851447 -3.053142 -0.732327 65 1 0 -5.060815 -4.282711 -0.160080 66 1 0 -4.722691 -2.803995 0.843442 67 1 0 -3.468593 -4.109289 0.695220 68 6 0 -1.675289 2.737764 1.022388 69 1 0 -1.340177 2.705748 -0.037914 70 1 0 -2.782242 2.835250 1.057380 71 1 0 -1.212766 3.612192 1.531470 72 1 0 -1.370870 1.799936 1.538149 73 6 0 1.051875 5.160526 -0.450951 74 1 0 0.621803 5.315738 0.563603 75 1 0 0.958221 6.099210 -1.041245 76 1 0 0.499478 4.343724 -0.965609 77 1 0 2.125641 4.881720 -0.361410 78 8 0 3.591516 1.950585 -0.717111 79 1 0 4.033091 2.091368 0.102995 80 1 0 4.272427 2.003076 -1.365626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2188935 0.0823366 0.0658682 Isotopes: Ti-48,H-1,H-1,H-1,Si-28,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1,H-1,O-16,H-1,H-1,N- 14,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,C-12,H-1 ,H-1,H-1,H-1,O-16,H-1,H-1 Standard basis: LANL2DZ (5D, 7F) There are 270 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 270 basis functions 629 primitive gaussians 81 alpha electrons 80 beta electrons nuclear repulsion energy 1333.1146944799 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 110300 LenC2= 17652 LenP2D= 51882. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 270 RedAO= T NBF= 270 NBsUse= 270 1.00D-04 NBFU= 270 Projected Huckel Guess. <S**2> of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Virtual orbitals will be shifted by 0.200 hartree. SCF Done: E(UB+HF-LYP) = -686.458499276 A.U. after 14 cycles Convg = 0.7608D-04 -V/T = 2.0603 S**2 = 0.7551 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Condensed to atoms (all electrons): Total atomic charges: 1 1 Ti 0.538782 2 H -0.182856 3 H -0.209129 4 H -0.203607 5 Si 0.331306 6 H -0.076266 7 H -0.088050 8 H -0.092619 9 H -0.075005 10 C -0.828223 11 H 0.204696 12 H 0.198750 13 H 0.224809 14 H 0.199966 15 H -0.001755 16 H 0.006898 17 H 0.007165 18 H -0.002692 19 H 0.008524 20 H -0.002804 21 C -0.870513 22 H 0.241772 23 H 0.207705 24 H 0.193650 25 H 0.204376 26 H 0.025406 27 H -0.017598 28 H -0.000507 29 H 0.000983 30 O -0.739843 31 H 0.370523 32 H 0.369770 33 O -0.723705 34 H 0.365575 35 H 0.364113 36 N -0.932145 37 H 0.347403 38 H 0.294182 39 H 0.303602 40 C -0.850587 41 H 0.197634 42 H 0.214424 43 H 0.209271 44 H 0.217730 45 C -0.827978 46 H 0.199184 47 H 0.196588 48 H 0.253778 49 H 0.175668 50 H 0.020395 51 H -0.008436 52 H -0.000632 53 H 0.017144 54 H 0.013258 55 H -0.007780 56 C -0.844100 57 H 0.209284 58 H 0.210157 59 H 0.210932 60 H 0.207597 61 H 0.004886 62 H 0.007831 63 C -0.849845 64 H 0.228319 65 H 0.215881 66 H 0.191830 67 H 0.205269 68 C -0.833976 69 H 0.215477 70 H 0.218580 71 H 0.207899 72 H 0.189787 73 C -0.845115 74 H 0.202437 75 H 0.201260 76 H 0.214517 77 H 0.215299 78 O -0.689708 79 H 0.361275 80 H 0.361929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ti -0.056810 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Si -0.000634 …………………………………………… 73 C -0.011603 74 H 0.000000 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 O 0.025060 79 H 0.000000 80 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ti 1.081651 0.000583 0.000127 0.000091 0.000000 0.000000 2 H 0.000583 -0.028752 0.000380 0.000382 0.000000 0.000000 3 H 0.000127 0.000380 -0.028220 0.000373 0.000000 0.000000 4 H 0.000091 0.000382 0.000373 -0.028362 0.000000 0.000000 5 Si 0.000000 0.000000 0.000000 0.000000 -0.000831 0.000028 6 H 0.000000 0.000000 0.000000 0.000000 0.000028 0.000010 ……………………………………………………………….. 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 …………………………………. 79 80 1 Ti 0.000103 0.000016 2 H 0.000000 0.000000 3 H 0.000002 -0.000030 4 H -0.000007 0.000001 5 Si 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 ……………………………… 29 H 0.000000 0.000000 30 O 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 O 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 ………………………….. 48 H 0.000002 0.000000 49 H -0.000001 0.000000 50 H 0.000000 0.000000 51 H 0.000000 0.000001 52 H -0.000002 0.000000 53 H 0.000000 0.000000 54 H 0.000000 0.000000 55 H 0.000000 0.000000 56 C 0.000000 0.000000 57 H 0.000000 0.000000 58 H 0.000000 0.000000 59 H 0.000000 0.000000 60 H 0.000000 0.000000 61 H 0.000000 0.000000 62 H 0.000000 0.000000 63 C 0.000000 0.000000 64 H 0.000000 0.000000 65 H 0.000000 0.000000 66 H 0.000000 0.000000 ……………………………… 79 H -0.001073 0.000120 80 H 0.000120 -0.001088 Total atomic spin densities: 1 1 Ti 1.082093 ………………………………….. 79 H -0.000879 80 H -0.000961 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ti(47) 0.00000 -0.00090 -0.00032 -0.00030 2 H -0.01055 -47.17337 -16.83264 -15.73534 3 H -0.00869 -38.83657 -13.85786 -12.95448 4 H -0.00890 -39.78424 -14.19601 -13.27059 5 Si(29) 0.00000 0.00000 0.00000 0.00000 6 H 0.00000 0.00854 0.00305 0.00285 7 H 0.00000 -0.01891 -0.00675 -0.00631 8 H 0.00012 0.53963 0.19255 0.18000 9 H 0.00011 0.47796 0.17055 0.15943 10 C(13) 0.00007 0.07367 0.02629 0.02457 11 H 0.00000 -0.01767 -0.00630 -0.00589 ………………………………………………………………. 19 H -0.00001 -0.05764 -0.02057 -0.01923 20 H 0.00001 0.03961 0.01413 0.01321 21 C(13) -0.00003 -0.03657 -0.01305 -0.01220 22 H 0.00000 0.00383 0.00137 0.00128 ……………………………………………………………………. 29 H -0.00001 -0.02273 -0.00811 -0.00758 30 O(17) 0.00045 -0.27330 -0.09752 -0.09116 31 H -0.00005 -0.24387 -0.08702 -0.08135 32 H -0.00005 -0.23731 -0.08468 -0.07916 33 O(17) 0.00000 -0.00088 -0.00031 -0.00029 34 H 0.00001 0.04606 0.01644 0.01537 35 H 0.00002 0.07440 0.02655 0.02482 36 N(14) 0.00004 0.01177 0.00420 0.00392 37 H -0.00001 -0.05933 -0.02117 -0.01979 38 H -0.00001 -0.05576 -0.01990 -0.01860 39 H -0.00002 -0.07791 -0.02780 -0.02599 40 C(13) 0.00003 0.02939 0.01049 0.00980 41 H 0.00000 -0.02005 -0.00715 -0.00669 42 H 0.00000 -0.01103 -0.00393 -0.00368 43 H 0.00000 -0.01701 -0.00607 -0.00567 44 H -0.00001 -0.04954 -0.01768 -0.01653 45 C(13) 0.00002 0.01930 0.00689 0.00644 ………………………………………………………….. 77 H -0.00001 -0.04267 -0.01523 -0.01423 78 O(17) 0.00230 -1.39409 -0.49745 -0.46502 79 H -0.00035 -1.55285 -0.55410 -0.51798 80 H -0.00035 -1.56596 -0.55877 -0.52235 Electronic spatial extent (au): <R**2>= 13533.5525 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.4546 Y= 2.8659 Z= 1.0495 Tot= 3.3809 Quadrupole moment (Debye-Ang): XX= -106.7037 YY= -159.3696 ZZ= -148.5286 XY= 7.1115 XZ= -6.8634 YZ= -0.3828 Octapole moment (Debye-Ang**2): XXX= 352.1414 YYY= 13.3220 ZZZ= 14.5024 XYY= -27.7925 XXY= 8.6703 XXZ= -4.9763 XZZ= -24.0931 YZZ= -6.2507 YYZ= 3.0670 XYZ= 16.2784 Hexadecapole moment (Debye-Ang**3): XXXX=-12375.5017 YYYY= -6132.8504 ZZZZ= -1728.1275 XXXY= 102.8811 XXXZ= -56.0648 YYYX= 135.2664 YYYZ= 24.5003 ZZZX= -24.1463 ZZZY= -43.2838 XXYY= -3811.7433 XXZZ= -3123.7793 YYZZ= -1296.8454 XXYZ= -39.9346 YYXZ= -66.9791 ZZXY= -1.6589 N-N= 1.333114694480D+03 E-N=-4.243227916545D+03 KE= 6.474490156578D+02 Test job not archived. …………………………………. …………………………………….. NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 13 Scr= 1