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| sbcast: error: Can't open `/ihome/kjordan/shu8/projects/code_tests/orca_cclib/geometryOptimizationOrca.xyz`: No such file or directory | |
| ***************** | |
| * O R C A * | |
| ***************** | |
| --- An Ab Initio, DFT and Semiempirical electronic structure package --- | |
| ####################################################### | |
| # -***- # | |
| # Department of theory and spectroscopy # | |
| # Directorship: Frank Neese # | |
| # Max Planck Institute fuer Kohlenforschung # | |
| # Kaiser Wilhelm Platz 1 # | |
| # D-45470 Muelheim/Ruhr # | |
| # Germany # | |
| # # | |
| # All rights reserved # | |
| # -***- # | |
| ####################################################### | |
| Program Version 4.2.0 - RELEASE - | |
| With contributions from (in alphabetic order): | |
| Daniel Aravena : Magnetic Suceptibility | |
| Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) | |
| Alexander A. Auer : GIAO ZORA, VPT2 | |
| Ute Becker : Parallelization | |
| Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED | |
| Martin Brehm : Molecular dynamics | |
| Dmytro Bykov : SCF Hessian | |
| Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE | |
| Dipayan Datta : RHF DLPNO-CCSD density | |
| Achintya Kumar Dutta : EOM-CC, STEOM-CC | |
| Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI | |
| Miquel Garcia : C-PCM Hessian, Gaussian charge scheme | |
| Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization | |
| Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods | |
| Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) | |
| Lee Huntington : MR-EOM, pCC | |
| Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM | |
| Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density | |
| Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian | |
| Martin Krupicka : AUTO-CI | |
| Lucas Lang : DCDCAS | |
| Dagmar Lenk : GEPOL surface, SMD | |
| Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization | |
| Dimitrios Manganas : Further ROCIS development; embedding schemes | |
| Dimitrios Pantazis : SARC Basis sets | |
| Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS | |
| Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient | |
| Christoph Reimann : Effective Core Potentials | |
| Marius Retegan : Local ZFS, SOC | |
| Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples | |
| Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB | |
| Michael Roemelt : Original ROCIS implementation | |
| Masaaki Saitow : Open-shell DLPNO-CCSD energy and density | |
| Barbara Sandhoefer : DKH picture change effects | |
| Avijit Sen : IP-ROCIS | |
| Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI | |
| Bernardo de Souza : ESD, SOC TD-DFT | |
| Georgi Stoychev : AutoAux, RI-MP2 NMR | |
| Willem Van den Heuvel : Paramagnetic NMR | |
| Boris Wezisla : Elementary symmetry handling | |
| Frank Wennmohs : Technical directorship | |
| We gratefully acknowledge several colleagues who have allowed us to | |
| interface, adapt or use parts of their codes: | |
| Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, | |
| C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF | |
| Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods | |
| Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG | |
| Ulf Ekstrom : XCFun DFT Library | |
| Mihaly Kallay : mrcc (arbitrary order and MRCC methods) | |
| Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) | |
| Jiri Pittner, Ondrej Demel : Mk-CCSD | |
| Frank Weinhold : gennbo (NPA and NBO analysis) | |
| Christopher J. Cramer and Donald G. Truhlar : smd solvation model | |
| Lars Goerigk : TD-DFT with DH, B97 family of functionals | |
| V. Asgeirsson, H. Jonsson : NEB implementation | |
| FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization | |
| S Lehtola, MJT Oliveira, MAL Marques : LibXC Library | |
| Your calculation uses the libint2 library for the computation of 2-el integrals | |
| For citations please refer to: http://libint.valeyev.net | |
| Your ORCA version has been built with support for libXC version: 4.2.3 | |
| For citations please refer to: https://tddft.org/programs/libxc/ | |
| This ORCA versions uses: | |
| CBLAS interface : Fast vector & matrix operations | |
| LAPACKE interface : Fast linear algebra routines | |
| SCALAPACK package : Parallel linear algebra routines | |
| ----- Orbital basis set information ----- | |
| Your calculation utilizes the basis: STO-3G | |
| H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). | |
| Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). | |
| K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). | |
| Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). | |
| ----- AuxJ basis set information ----- | |
| Your calculation utilizes the AutoAux generation procedure. | |
| G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) | |
| ----- AuxC basis set information ----- | |
| Your calculation utilizes the AutoAux generation procedure. | |
| G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) | |
| ================================================================================ | |
| WARNINGS | |
| Please study these warnings very carefully! | |
| ================================================================================ | |
| WARNING: MDCI localization with Augmented Hessian Foster-Boys | |
| ===> : Switching off randomization! | |
| WARNING: Post HF methods need fully converged wavefunctions | |
| ===> : Setting SCFConvForced true | |
| You can overwrite this default with %scf ConvForced false | |
| INFO : the flag for use of LIBINT has been found! | |
| ================================================================================ | |
| INPUT FILE | |
| ================================================================================ | |
| NAME = singlePoint.inp | |
| | 1> ! dlpno-ccsd sto-3g noautostart | |
| | 2> | |
| | 3> %basis | |
| | 4> auxJ "AutoAux" | |
| | 5> auxC "AutoAux" | |
| | 6> end | |
| | 7> | |
| | 8> *xyz 0 1 | |
| | 9> O 1.784914 1.262422 0.511985 | |
| | 10> H 2.648237 1.072929 0.131631 | |
| | 11> H 1.183168 1.256816 -0.238835 | |
| | 12> * | |
| | 13> | |
| | 14> | |
| | 15> | |
| | 16> | |
| | 17> | |
| | 18> | |
| | 19> | |
| | 20> | |
| | 21> ****END OF INPUT**** | |
| ================================================================================ | |
| **************************** | |
| * Single Point Calculation * | |
| **************************** | |
| --------------------------------- | |
| CARTESIAN COORDINATES (ANGSTROEM) | |
| --------------------------------- | |
| O 1.784914 1.262422 0.511985 | |
| H 2.648237 1.072929 0.131631 | |
| H 1.183168 1.256816 -0.238835 | |
| ---------------------------- | |
| CARTESIAN COORDINATES (A.U.) | |
| ---------------------------- | |
| NO LB ZA FRAG MASS X Y Z | |
| 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 | |
| 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 | |
| 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 | |
| -------------------------------- | |
| INTERNAL COORDINATES (ANGSTROEM) | |
| -------------------------------- | |
| O 0 0 0 0.000000000000 0.00000000 0.00000000 | |
| H 1 0 0 0.962238725418 0.00000000 0.00000000 | |
| H 1 2 0 0.962216372835 104.56643206 0.00000000 | |
| --------------------------- | |
| INTERNAL COORDINATES (A.U.) | |
| --------------------------- | |
| O 0 0 0 0.000000000000 0.00000000 0.00000000 | |
| H 1 0 0 1.818367666493 0.00000000 0.00000000 | |
| H 1 2 0 1.818325426233 104.56643206 0.00000000 | |
| --------------------- | |
| BASIS SET INFORMATION | |
| --------------------- | |
| There are 2 groups of distinct atoms | |
| Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} | |
| Group 2 Type H : 3s contracted to 1s pattern {3} | |
| Atom 0O basis set group => 1 | |
| Atom 1H basis set group => 2 | |
| Atom 2H basis set group => 2 | |
| --------------------------------- | |
| AUXILIARY/J BASIS SET INFORMATION | |
| --------------------------------- | |
| There are 2 groups of distinct atoms | |
| Group 1 Type O : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} | |
| Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} | |
| Atom 0O basis set group => 1 | |
| Atom 1H basis set group => 2 | |
| Atom 2H basis set group => 2 | |
| --------------------------------- | |
| AUXILIARY/C BASIS SET INFORMATION | |
| --------------------------------- | |
| There are 2 groups of distinct atoms | |
| Group 1 Type O : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} | |
| Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} | |
| Atom 0O basis set group => 1 | |
| Atom 1H basis set group => 2 | |
| Atom 2H basis set group => 2 | |
| ------------------------------------------------------------------------------ | |
| ORCA GTO INTEGRAL CALCULATION | |
| ------------------------------------------------------------------------------ | |
| BASIS SET STATISTICS AND STARTUP INFO | |
| # of primitive gaussian shells ... 15 | |
| # of primitive gaussian functions ... 21 | |
| # of contracted shells ... 5 | |
| # of contracted basis functions ... 7 | |
| Highest angular momentum ... 1 | |
| Maximum contraction depth ... 3 | |
| Integral package used ... LIBINT | |
| Integral threshhold Thresh ... 1.000e-10 | |
| Primitive cut-off TCut ... 1.000e-11 | |
| ------------------------------ INTEGRAL EVALUATION ---------------------------- | |
| * One electron integrals | |
| Pre-screening matrix ... done | |
| Shell pair data ... done ( 0.000 sec) | |
| ------------------------------------------------------------------------------- | |
| ORCA SCF | |
| ------------------------------------------------------------------------------- | |
| ------------ | |
| SCF SETTINGS | |
| ------------ | |
| Hamiltonian: | |
| Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) | |
| General Settings: | |
| Integral files IntName .... singlePoint | |
| Hartree-Fock type HFTyp .... RHF | |
| Total Charge Charge .... 0 | |
| Multiplicity Mult .... 1 | |
| Number of Electrons NEL .... 10 | |
| Basis Dimension Dim .... 7 | |
| Nuclear Repulsion ENuc .... 9.1468129872 Eh | |
| Convergence Acceleration: | |
| DIIS CNVDIIS .... on | |
| Start iteration DIISMaxIt .... 12 | |
| Startup error DIISStart .... 0.200000 | |
| # of expansion vecs DIISMaxEq .... 5 | |
| Bias factor DIISBfac .... 1.050 | |
| Max. coefficient DIISMaxC .... 10.000 | |
| Newton-Raphson CNVNR .... off | |
| SOSCF CNVSOSCF .... on | |
| Start iteration SOSCFMaxIt .... 150 | |
| Startup grad/error SOSCFStart .... 0.003300 | |
| Level Shifting CNVShift .... on | |
| Level shift para. LevelShift .... 0.2500 | |
| Turn off err/grad. ShiftErr .... 0.0010 | |
| Zerner damping CNVZerner .... off | |
| Static damping CNVDamp .... on | |
| Fraction old density DampFac .... 0.7000 | |
| Max. Damping (<1) DampMax .... 0.9800 | |
| Min. Damping (>=0) DampMin .... 0.0000 | |
| Turn off err/grad. DampErr .... 0.1000 | |
| Fernandez-Rico CNVRico .... off | |
| SCF Procedure: | |
| Maximum # iterations MaxIter .... 125 | |
| SCF integral mode SCFMode .... Direct | |
| Integral package .... LIBINT | |
| Reset frequency DirectResetFreq .... 20 | |
| Integral Threshold Thresh .... 1.000e-10 Eh | |
| Primitive CutOff TCut .... 1.000e-11 Eh | |
| Convergence Tolerance: | |
| Convergence Check Mode ConvCheckMode .... Total+1el-Energy | |
| Convergence forced ConvForced .... 1 | |
| Energy Change TolE .... 1.000e-06 Eh | |
| 1-El. energy change .... 1.000e-03 Eh | |
| Orbital Gradient TolG .... 5.000e-05 | |
| Orbital Rotation angle TolX .... 5.000e-05 | |
| DIIS Error TolErr .... 1.000e-06 | |
| Diagonalization of the overlap matrix: | |
| Smallest eigenvalue ... 3.455e-01 | |
| Time for diagonalization ... 0.066 sec | |
| Threshold for overlap eigenvalues ... 1.000e-08 | |
| Number of eigenvalues below threshold ... 0 | |
| Time for construction of square roots ... 0.017 sec | |
| Total time needed ... 0.083 sec | |
| ------------------- | |
| DFT GRID GENERATION | |
| ------------------- | |
| General Integration Accuracy IntAcc ... 4.340 | |
| Radial Grid Type RadialGrid ... Gauss-Chebyshev | |
| Angular Grid (max. acc.) AngularGrid ... Lebedev-110 | |
| Angular grid pruning method GridPruning ... 3 (G Style) | |
| Weight generation scheme WeightScheme... Becke | |
| Basis function cutoff BFCut ... 1.0000e-10 | |
| Integration weight cutoff WCut ... 1.0000e-14 | |
| Grids for H and He will be reduced by one unit | |
| # of grid points (after initial pruning) ... 3304 ( 0.0 sec) | |
| # of grid points (after weights+screening) ... 3279 ( 0.0 sec) | |
| nearest neighbour list constructed ... 0.0 sec | |
| Grid point re-assignment to atoms done ... 0.0 sec | |
| Grid point division into batches done ... 0.0 sec | |
| Reduced shell lists constructed in 0.0 sec | |
| Total number of grid points ... 3279 | |
| Total number of batches ... 53 | |
| Average number of points per batch ... 61 | |
| Average number of grid points per atom ... 1093 | |
| Average number of shells per batch ... 4.54 (90.74%) | |
| Average number of basis functions per batch ... 6.50 (92.86%) | |
| Average number of large shells per batch ... 4.37 (96.33%) | |
| Average number of large basis fcns per batch ... 6.33 (97.44%) | |
| Maximum spatial batch extension ... 15.12, 21.59, 19.73 au | |
| Average spatial batch extension ... 4.82, 6.08, 4.99 au | |
| Time for grid setup = 0.006 sec | |
| ------------------------------ | |
| INITIAL GUESS: MODEL POTENTIAL | |
| ------------------------------ | |
| Loading Hartree-Fock densities ... done | |
| Calculating cut-offs ... done | |
| Setting up the integral package ... done | |
| Initializing the effective Hamiltonian ... done | |
| Starting the Coulomb interaction ... done ( 0.0 sec) | |
| Reading the grid ... done | |
| Mapping shells ... done | |
| Starting the XC term evaluation ... done ( 0.0 sec) | |
| Transforming the Hamiltonian ... done ( 0.0 sec) | |
| Diagonalizing the Hamiltonian ... done ( 0.0 sec) | |
| Back transforming the eigenvectors ... done ( 0.0 sec) | |
| Now organizing SCF variables ... done | |
| ------------------ | |
| INITIAL GUESS DONE ( 0.1 sec) | |
| ------------------ | |
| -------------- | |
| SCF ITERATIONS | |
| -------------- | |
| ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp | |
| *** Starting incremental Fock matrix formation *** | |
| 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 | |
| 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 | |
| ***Turning on DIIS*** | |
| 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 | |
| 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 | |
| *** Initiating the SOSCF procedure *** | |
| *** Shutting down DIIS *** | |
| *** Re-Reading the Fockian *** | |
| *** Removing any level shift *** | |
| ITER Energy Delta-E Grad Rot Max-DP RMS-DP | |
| 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 | |
| *** Restarting incremental Fock matrix formation *** | |
| 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 | |
| **** Energy Check signals convergence **** | |
| ***Rediagonalizing the Fockian in SOSCF/NRSCF*** | |
| ***************************************************** | |
| * SUCCESS * | |
| * SCF CONVERGED AFTER 6 CYCLES * | |
| ***************************************************** | |
| ---------------- | |
| TOTAL SCF ENERGY | |
| ---------------- | |
| Total Energy : -74.96357410 Eh -2039.86256 eV | |
| Components: | |
| Nuclear Repulsion : 9.14681299 Eh 248.89744 eV | |
| Electronic Energy : -84.11038709 Eh -2288.75999 eV | |
| One Electron Energy: -122.28764576 Eh -3327.61601 eV | |
| Two Electron Energy: 38.17725867 Eh 1038.85602 eV | |
| Virial components: | |
| Potential Energy : -149.54075322 Eh -4069.21077 eV | |
| Kinetic Energy : 74.57717912 Eh 2029.34821 eV | |
| Virial Ratio : 2.00518114 | |
| --------------- | |
| SCF CONVERGENCE | |
| --------------- | |
| Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 | |
| Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 | |
| Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 | |
| Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 | |
| Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 | |
| **** THE GBW FILE WAS UPDATED (singlePoint.gbw) **** | |
| **** DENSITY FILE WAS UPDATED (singlePoint.scfp) **** | |
| **** ENERGY FILE WAS UPDATED (singlePoint.en.tmp) **** | |
| **** THE GBW FILE WAS UPDATED (singlePoint.gbw) **** | |
| **** DENSITY FILE WAS UPDATED (singlePoint.scfp) **** | |
| ---------------- | |
| ORBITAL ENERGIES | |
| ---------------- | |
| NO OCC E(Eh) E(eV) | |
| 0 2.0000 -20.242233 -550.8192 | |
| 1 2.0000 -1.265747 -34.4427 | |
| 2 2.0000 -0.615339 -16.7442 | |
| 3 2.0000 -0.452291 -12.3075 | |
| 4 2.0000 -0.390844 -10.6354 | |
| 5 0.0000 0.600569 16.3423 | |
| 6 0.0000 0.736617 20.0444 | |
| ******************************** | |
| * MULLIKEN POPULATION ANALYSIS * | |
| ******************************** | |
| ----------------------- | |
| MULLIKEN ATOMIC CHARGES | |
| ----------------------- | |
| 0 O : -0.361723 | |
| 1 H : 0.180857 | |
| 2 H : 0.180866 | |
| Sum of atomic charges: 0.0000000 | |
| -------------------------------- | |
| MULLIKEN REDUCED ORBITAL CHARGES | |
| -------------------------------- | |
| 0 O s : 3.828439 s : 3.828439 | |
| pz : 1.449933 p : 4.533284 | |
| px : 1.111652 | |
| py : 1.971699 | |
| 1 H s : 0.819143 s : 0.819143 | |
| 2 H s : 0.819134 s : 0.819134 | |
| ******************************* | |
| * LOEWDIN POPULATION ANALYSIS * | |
| ******************************* | |
| ---------------------- | |
| LOEWDIN ATOMIC CHARGES | |
| ---------------------- | |
| 0 O : -0.250698 | |
| 1 H : 0.125347 | |
| 2 H : 0.125351 | |
| ------------------------------- | |
| LOEWDIN REDUCED ORBITAL CHARGES | |
| ------------------------------- | |
| 0 O s : 3.675400 s : 3.675400 | |
| pz : 1.463598 p : 4.575298 | |
| px : 1.139222 | |
| py : 1.972478 | |
| 1 H s : 0.874653 s : 0.874653 | |
| 2 H s : 0.874649 s : 0.874649 | |
| ***************************** | |
| * MAYER POPULATION ANALYSIS * | |
| ***************************** | |
| NA - Mulliken gross atomic population | |
| ZA - Total nuclear charge | |
| QA - Mulliken gross atomic charge | |
| VA - Mayer's total valence | |
| BVA - Mayer's bonded valence | |
| FA - Mayer's free valence | |
| ATOM NA ZA QA VA BVA FA | |
| 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 0.0000 | |
| 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 | |
| 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 | |
| Mayer bond orders larger than 0.100000 | |
| B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 | |
| ------- | |
| TIMINGS | |
| ------- | |
| Total SCF time: 0 days 0 hours 0 min 0 sec | |
| Total time .... 0.545 sec | |
| Sum of individual times .... 0.356 sec ( 65.3%) | |
| Fock matrix formation .... 0.283 sec ( 51.8%) | |
| Diagonalization .... 0.000 sec ( 0.0%) | |
| Density matrix formation .... 0.000 sec ( 0.0%) | |
| Population analysis .... 0.000 sec ( 0.0%) | |
| Initial guess .... 0.067 sec ( 12.3%) | |
| Orbital Transformation .... 0.000 sec ( 0.0%) | |
| Orbital Orthonormalization .... 0.000 sec ( 0.0%) | |
| DIIS solution .... 0.000 sec ( 0.0%) | |
| SOSCF solution .... 0.000 sec ( 0.0%) | |
| ------------------------------------------------------------------------------- | |
| ORCA-MATRIX DRIVEN CI | |
| ------------------------------------------------------------------------------- | |
| Wavefunction type | |
| ----------------- | |
| Correlation treatment ... CCSD | |
| Single excitations ... ON | |
| Orbital optimization ... OFF | |
| Calculation of Z vector ... OFF | |
| Calculation of Brueckner orbitals ... OFF | |
| Perturbative triple excitations ... OFF | |
| Calculation of F12 correction ... OFF | |
| Frozen core treatment ... chemical core (2 el) | |
| Reference Wavefunction ... RHF | |
| Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) | |
| Virtual Orbitals: 5 ... 6 ( 2 MO's ) | |
| Number of AO's ... 7 | |
| Number of electrons ... 10 | |
| Number of correlated electrons ... 8 | |
| Algorithmic settings | |
| -------------------- | |
| Integral transformation ... All integrals via the RI transformation | |
| K(C) Formation ... RI-DLPNO | |
| PNO-Integral Storage ... ON DISK | |
| PNO occupation number cut-off ... 3.330e-07 | |
| Singles PNO occupation number cut-off ... 9.990e-09 | |
| PNO Mulliken prescreening cut-off ... 1.000e-03 | |
| Domain cut-off (Mulliken population) ... 1.000e-03 | |
| PNO Normalization ... 1 | |
| Maximum number of iterations ... 50 | |
| Convergence tolerance (max. residuum) ... 2.500e-05 | |
| Level shift for amplitude update ... 2.000e-01 | |
| Maximum number of DIIS vectors ... 7 | |
| DIIS turned on at iteration ... 0 | |
| Damping before turning on DIIS ... 0.500 | |
| Damping after turning on DIIS ... 0.000 | |
| Pair specific amplitude update ... OFF | |
| Natural orbital iterations ... OFF | |
| Perturbative natural orbital generation ... OFF | |
| Printlevel ... 2 | |
| Singles Fock matrix elements calculated using PNOs. | |
| Memory handling: | |
| ---------------- | |
| Maximum memory for working arrays ... 512 MB | |
| Data storage in matrix containers ... UNCOMPRESSED | |
| Data type for integral storage ... DOUBLE | |
| In-Core Storage of quantities: | |
| Amplitudes+Sigma Vector ... NO | |
| J+K operators ... NO | |
| DIIS vectors ... NO | |
| 3-external integrals ... NO | |
| 4-external integrals ... NO | |
| Localization treatment: | |
| ----------------------- | |
| Localization option ... 6 | |
| Localization threshhold ... -1.0e+00 | |
| Using relative localization threshhold ... 1.0e-08 | |
| Neglect threshold for strong pairs ... 1.000e-04 Eh | |
| Prescreening threshold for very weak pairs ... 1.000e-06 Eh | |
| Initializing the integral package ... done | |
| Localizing the valence orbitals | |
| ------------------------------------------------------------------------------ | |
| ORCA ORBITAL LOCALIZATION | |
| ------------------------------------------------------------------------------ | |
| Input orbitals are from ... singlePoint.gbw | |
| Output orbitals are to ... singlePoint.loc | |
| Max. number of iterations ... 128 | |
| Localizations seeded randomly ... off | |
| Convergence tolerance ... 1.000e-06 | |
| Using relative localization threshhold ... 1.000e-08 | |
| Treshold for strong local MOs ... 9.500e-01 | |
| Treshold for bond MOs ... 8.500e-01 | |
| Operator ... 0 | |
| Orbital range for localization ... 1 to 4 | |
| Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) | |
| Doing the dipole integrals ... o.k. | |
| Initial value of the localization sum : 72.105898 | |
| ITERATION 0 : L= 74.0807477099 DL= 1.97e+00 (AVERGE_DL)= 0.5737086338 | |
| ITERATION 1 : L= 74.1686713148 DL= 8.79e-02 (AVERGE_DL)= 0.1210534351 | |
| ITERATION 2 : L= 74.1754388959 DL= 6.77e-03 (AVERGE_DL)= 0.0335846718 | |
| ITERATION 3 : L= 74.1758206405 DL= 3.82e-04 (AVERGE_DL)= 0.0079764710 | |
| ITERATION 4 : L= 74.1758361767 DL= 1.55e-05 (AVERGE_DL)= 0.0016091515 | |
| ITERATION 5 : L= 74.1758368324 DL= 6.56e-07 (AVERGE_DL)= 0.0003305784 | |
| LOCALIZATION SUM CONVERGED | |
| ------------------------------------------------------ | |
| AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS | |
| ------------------------------------------------------ | |
| Spin operator: 0 | |
| Orbital window: 1 to 4 | |
| Number of iterations: 128 | |
| Gradient tolerance: 1.000e-06 | |
| Number of pairs: 6 | |
| Davidson threshold: 2000 | |
| Diagonalization method: LAPACK | |
| Iter: 0 L: 74.1758368324 Grad. norm: 3.393862e-04 | |
| *** Likely close to a maximum now. *** | |
| Augmented Hessian eigenvalues: 4.91e-08 -1.98e+00 -4.92e+00 -6.55e+00 ... | |
| Iter: 1 L: 74.1758368569 Grad. norm: 2.296500e-08 | |
| LOCALIZATION HAS CONVERGED. | |
| Eigenvalues of the Hessian: | |
| 0 -1.983e+00 | |
| 1 -4.917e+00 | |
| 2 -6.552e+00 | |
| 3 -6.824e+00 | |
| 4 -8.557e+00 | |
| 5 -1.197e+01 | |
| ------------------------------------------------------------------------------- | |
| LOCALIZED MOLECULAR ORBITAL COMPOSITIONS | |
| ------------------------------------------------------------------------------- | |
| The Mulliken populations for each LMO on each atom are computed | |
| The LMO`s will be ordered according to atom index and type | |
| (A) Strongly localized MO`s have populations of >=0.950 on one atom | |
| (B) Two center bond orbitals have populations of >=0.850 on two atoms | |
| (C) Other MO`s are considered to be `delocalized` | |
| FOUND - 2 strongly local MO`s | |
| - 2 two center bond MO`s | |
| - 0 significantly delocalized MO`s | |
| Rather strongly localized orbitals: | |
| MO 2: 0O - 1.016216 | |
| MO 1: 0O - 1.016216 | |
| Bond-like localized orbitals: | |
| MO 4: 2H - 0.437026 and 0O - 0.573866 | |
| MO 3: 1H - 0.437028 and 0O - 0.573864 | |
| Localized MO's were stored in: singlePoint.loc | |
| Localizing the core orbitals | |
| ------------------------------------------------------------------------------ | |
| ORCA ORBITAL LOCALIZATION | |
| ------------------------------------------------------------------------------ | |
| Input orbitals are from ... singlePoint.loc | |
| Output orbitals are to ... singlePoint.loc | |
| Max. number of iterations ... 128 | |
| Localizations seeded randomly ... off | |
| Convergence tolerance ... 1.000e-06 | |
| Using relative localization threshhold ... 1.000e-08 | |
| Treshold for strong local MOs ... 9.500e-01 | |
| Treshold for bond MOs ... 8.500e-01 | |
| Operator ... 0 | |
| Orbital range for localization ... 0 to 0 | |
| Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) | |
| Doing the dipole integrals ... o.k. | |
| ORCA_LOC: ONLY ONE ORBITAL - SKIPPING LOCALIZATION | |
| ------------------------------------------------------------------------------- | |
| LOCALIZED MOLECULAR ORBITAL COMPOSITIONS | |
| ------------------------------------------------------------------------------- | |
| The Mulliken populations for each LMO on each atom are computed | |
| The LMO`s will be ordered according to atom index and type | |
| (A) Strongly localized MO`s have populations of >=0.950 on one atom | |
| (B) Two center bond orbitals have populations of >=0.850 on two atoms | |
| (C) Other MO`s are considered to be `delocalized` | |
| FOUND - 1 strongly local MO`s | |
| - 0 two center bond MO`s | |
| - 0 significantly delocalized MO`s | |
| Rather strongly localized orbitals: | |
| MO 0: 0O - 1.000700 | |
| Localized MO's were stored in: singlePoint.loc | |
| Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 | |
| Warning: internal orbitals are localized - no re-canonicalization of internal orbitals | |
| Warning: UsePNO is turned on - no re-canonicalization of internal and virtual orbitals | |
| -------------------------- | |
| CLOSED-SHELL FOCK OPERATOR | |
| -------------------------- | |
| <ss|ss>: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.001 ms/b) | |
| <ss|sp>: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) | |
| <ss|pp>: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.006 ms/b) | |
| <sp|sp>: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.007 ms/b) | |
| <sp|pp>: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.011 ms/b) | |
| <pp|pp>: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.026 ms/b) | |
| Time needed for Fock operator ... 0.001 sec | |
| Reference energy ... -74.963574242 | |
| -------------- | |
| DLPNO SETTINGS (2015 fully linear scaling implementation) | |
| -------------- | |
| TCutMKN: 1.000e-03 | |
| TCutPAO: 1.000e-03 | |
| TCutPNO: 3.330e-07 | |
| TCutPNOSingles: 9.990e-09 | |
| TCutEN: 9.700e-01 | |
| TCutPAOExt: 1.000e-01 | |
| TCutPairs: 1.000e-04 | |
| TCutPre: 1.000e-06 | |
| TCutOSV: 1.000e-06 | |
| TCutDOij: 1.000e-05 | |
| TCutDO: 1.000e-02 | |
| TCutC: 1.000e-04 | |
| TCutCPAO: 1.000e-03 | |
| TCutCMO: 1.000e-03 | |
| TScaleDOMP2PreScr: 2.000e+00 | |
| TScaleMKNMP2PreScr:1.000e+01 | |
| TScalePNOMP2PreScr:1.000e+00 | |
| PAO overlap thresh 1.000e-08 | |
| Using PNOs for Singles Fock computation | |
| Use new domains | |
| Use fully linear algorithm | |
| -------------------------- | |
| Calculating differential overlap integrals ... ok | |
| -------------------------- | |
| ELECTRON PAIR PRESCREENING | |
| -------------------------- | |
| Dipole-based pair screening .... used | |
| TCutDOij = 1.000000e-05 | |
| TCutPre = 1.000000e-06 | |
| .... Finished loop over pairs | |
| Total time spent in the prescreening ... 0.000 sec | |
| sum of pair energies estimated for screened out pairs ... 0.000000000000 Eh | |
| Thresholds for map construction and integral transformation for crude MP2: | |
| TCutMKN ... 1.0e-02 | |
| TCutDO ... 2.0e-02 | |
| TCutPairs ... 1.0e-04 | |
| TCutPNO_CrudeMP2 ... 3.3e-07 | |
| TCutPNOSingles_CrudeMP2 ... 1.0e-08 | |
| -------------------------------- | |
| LOCAL RI TRANSFORMATION (IAVPAO) | |
| -------------------------------- | |
| Orbital window: 1 to 4 | |
| Number of PAOs: 7 | |
| Basis functions: 7 (5 shells) | |
| Aux. functions: 92 (44 shells) | |
| Processing maps (0.0 sec) | |
| Average map sizes: | |
| Aux shells -> MOs 4.0 | |
| Aux shells -> PAOs 7.0 | |
| MOs -> AO shells 5.0 | |
| PAOs -> AO shells 5.0 | |
| Calculating integrals (0.1 sec, 0.021 MB) | |
| Sorting integrals (0.0 sec, 0.020 MB) | |
| Total time for the integral transformation: 0.1 sec | |
| -------------------------------- | |
| INITIAL GUESS AND PNO GENERATION | |
| -------------------------------- | |
| PNO truncation parameters .... | |
| PAOOverlapThresh = 1.000e-08 | |
| TCutPairs = 1.000e-04 | |
| TCutPNO = 3.330e-07 | |
| TCutPNOSingles = 9.990e-09 | |
| TCutMP2Pairs = 1.000e-05 | |
| TCutMKN = 1.000e-02 | |
| TCutDO = 2.000e-02 | |
| Pair selection .... not used | |
| Type of local MP2 treatment .... semi-local MP2 | |
| Strategy for PNO selection .... occupation number selection | |
| Pair density normalization .... MP2 norm | |
| Spin component scaling .... not used | |
| .... Finished loop over pairs | |
| Making pair pair interaction lists ... done | |
| =========================== | |
| 10 OF 10 PAIRS ARE KEPT CCSD PAIRS | |
| 0 OF 10 PAIRS ARE KEPT MP2 PAIRS | |
| 0 OF 10 PAIRS ARE SKIPPED | |
| =========================== | |
| Total time spent in the initial guess ... 0.022 sec | |
| SL-MP2 correlation energy (all non-screened pairs) ... -0.034035480015 Eh | |
| Initial PNO correlation energy ... -0.034035480015 Eh | |
| sum of pair energies prescreened and skipped MP2 pairs... 0.000000000000 Eh | |
| sum of pair energies of crude MP2 skipped pairs only ... 0.000000000000 Eh | |
| sum of MP2 pair energies for pairs that were not kept ... 0.000000000000 Eh | |
| sum of PNO error estimates for the kept pairs ... 0.000000000000 Eh | |
| -------------------- | |
| sum of all corrections 0.000000000000 | |
| Initial total correlation energy -0.034035480015 | |
| Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: | |
| TCutMKN ... 1.0e-03 | |
| TCutDO ... 1.0e-02 | |
| TCutPairs ... 1.0e-04 | |
| TCutCMO ... 1.0e-03 | |
| TCutCPAO ... 1.0e-03 | |
| -------------------------------- | |
| LOCAL RI TRANSFORMATION (IAVPAO) | |
| -------------------------------- | |
| Orbital window: 1 to 4 | |
| Number of PAOs: 7 | |
| Basis functions: 7 (5 shells) | |
| Aux. functions: 92 (44 shells) | |
| Processing maps (0.0 sec) | |
| Average map sizes: | |
| Aux shells -> MOs 4.0 | |
| Aux shells -> PAOs 7.0 | |
| MOs -> AO shells 5.0 | |
| PAOs -> AO shells 5.0 | |
| Calculating integrals (0.1 sec, 0.021 MB) | |
| Sorting integrals (0.0 sec, 0.020 MB) | |
| Total time for the integral transformation: 0.1 sec | |
| -------------------------------- | |
| INITIAL GUESS AND PNO GENERATION | |
| -------------------------------- | |
| PNO truncation parameters .... | |
| PAOOverlapThresh = 1.000e-08 | |
| TCutPairs = 1.000e-04 | |
| TCutPNO = 3.330e-07 | |
| TCutPNOSingles = 9.990e-09 | |
| TCutMP2Pairs = 1.000e-05 | |
| TCutMKN = 1.000e-03 | |
| TCutDO = 1.000e-02 | |
| Pair selection .... not used | |
| Type of local MP2 treatment .... semi-local MP2 | |
| Strategy for PNO selection .... occupation number selection | |
| Pair density normalization .... MP2 norm | |
| Spin component scaling .... not used | |
| .... Finished loop over pairs | |
| PNO Occupation Number Statistics: | |
| | Av. % of trace(Dij) retained ... 100.000000000000 | |
| | sigma^2 in % of trace(Dij) retained ... 0.00e+00 | |
| | Av. % of trace(Di) retained ... 100.000000000000 | |
| | sigma^2 in % of trace(Di) retained ... 0.00e+00 | |
| Distributions of % trace(Dij) recovered: | |
| | >= 99.9 ... 10 (100.0 % of all pairs) | |
| Distributions of % trace(Di) recovered : | |
| | >= 99.9 ... 4 (100.0 % of all I-pairs ) | |
| Making pair pair interaction lists ... done | |
| =========================== | |
| 10 OF 10 PAIRS ARE KEPT | |
| =========================== | |
| Total time spent in the initial guess ... 0.002 sec | |
| SL-MP2 correlation energy (all non-screened pairs) ... -0.034140036796 Eh | |
| Initial PNO correlation energy ... -0.034140036796 Eh | |
| sum of pair energies estimated for screened out pairs ... 0.000000000000 Eh | |
| sum of MP2 pair energies for pairs that were not kept ... 0.000000000000 Eh | |
| sum of PNO error estimates for the kept pairs ... 0.000000000000 Eh | |
| -------------------- | |
| sum of all corrections 0.000000000000 | |
| Initial total correlation energy -0.034140036796 | |
| Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: | |
| TCutMKN ... 1.0e-03 | |
| TCutDO ... 1.0e-02 | |
| TCutPairs ... 1.0e-04 | |
| TCutCMO ... 1.0e-03 | |
| TCutCPAO ... 1.0e-03 | |
| Time for aux screen maps: 0.000 | |
| Time for maps after fine MP2: 0.000 | |
| ----------------------------- | |
| LOCAL RI TRANSFORMATION (IJV) | |
| ----------------------------- | |
| Orbital window: 1 to 4 | |
| Basis functions: 7 (5 shells) | |
| Aux. functions: 92 (44 shells) | |
| Processing maps (0.0 sec) | |
| Average map sizes: | |
| Aux shells -> MOs(i) 4.0 | |
| Aux shells -> MOs(j) 4.0 | |
| MOs -> AO shells 5.0 | |
| Calculating integrals (0.1 sec, 0.012 MB) | |
| Sorting integrals (0.0 sec, 0.011 MB) | |
| Total time for the integral transformation: 0.1 sec | |
| -------------------------------- | |
| LOCAL RI TRANSFORMATION (VABPAO) | |
| -------------------------------- | |
| Number of PAOs: 7 | |
| Basis functions: 7 (5 shells) | |
| Aux. functions: 92 (44 shells) | |
| Processing maps (0.0 sec) | |
| Average map sizes: | |
| Aux shells -> PAOs 7.0 | |
| PAOs -> AO shells 5.0 | |
| Calculating integrals (0.1 sec, 0.035 MB) | |
| Finished | |
| ------------------------------------- | |
| Pair Pair Term precalculation with | |
| RI-(ij|mn) and (im|jn) transformation | |
| ON THE FLY | |
| ------------------------------------- | |
| IBatch 1 (of 1) ... done ( 0.092 sec) | |
| Total EXT ... 0.092 sec | |
| --------------------- | |
| RI-PNO TRANSFORMATION | |
| --------------------- | |
| Total Number of PNOs ... 20 | |
| Average number of PNOs per pair ... 2 | |
| Maximal number of PNOs per pair ... 2 | |
| #pairs with 1 - 5 PNOs : 10 | |
| #pairs with 6 - 10 PNOs : 0 | |
| #pairs with 11 - 15 PNOs : 0 | |
| #pairs with 16 - 20 PNOs : 0 | |
| #pairs with 21 - 25 PNOs : 0 | |
| #pairs with 26 - 30 PNOs : 0 | |
| #pairs with 31 - 35 PNOs : 0 | |
| #pairs with 36 - 40 PNOs : 0 | |
| #pairs with 41 - 45 PNOs : 0 | |
| #pairs with 46 - 50 PNOs : 0 | |
| Generation of (ij|ab)[P] integrals ... on | |
| Generation of (ia|bc)[P],(ja|bc)[P] integrals ... on | |
| Storage of 3 and 4 external integrals ... on | |
| Generation of ALL (ka|bc)[P] integrals ... on | |
| Keep RI integrals in memory ... off | |
| Ibatch: 1 (of 1) | |
| Starting 2-4 index PNO integral generation ... done | |
| Timings: | |
| Total PNO integral transformation time ... 0.010 sec | |
| Size of the 3-external file ... 0 MB | |
| Size of the 4-external file ... 0 MB | |
| Size of the IKJL file ... 0 MB | |
| Size of the all 3-external file ... 0 MB | |
| Size of the 1-external file ... 0 MB | |
| Making pair/pair overlap matrices ... done ( 0.000 sec) | |
| Size of the pair overlap file ... 0 MB | |
| Redoing the guess amplitudes ... done ( 0.000 sec) | |
| ------------------------- | |
| FINAL STARTUP INFORMATION | |
| ------------------------- | |
| E(0) ... -74.963574242 | |
| E(SL-MP2) ... -0.034140037 | |
| E(SL-MP2) including corrections ... -0.034140037 | |
| Initial E(tot) ... -74.997714279 | |
| <T|T> ... 0.011856625 | |
| Number of pairs included ... 10 | |
| Total number of pairs ... 10 | |
| ------------------------------------------------ | |
| RHF COUPLED CLUSTER ITERATIONS | |
| ------------------------------------------------ | |
| Number of PNO amplitudes to be optimized ... 40 | |
| Number of non-PNO amplitudes ... 40 | |
| Untruncated number of regular amplitudes ... 40 | |
| Iter E(tot) E(Corr) Delta-E Residual Time | |
| 0 -74.997714281 -0.034140039 -0.000000002 0.030103662 0.00 | |
| *** Turning on DIIS *** | |
| 1 -75.006122725 -0.042548483 -0.008408444 0.014962898 0.00 | |
| 2 -75.013046327 -0.049472085 -0.006923602 0.001801504 0.00 | |
| 3 -75.013333855 -0.049759612 -0.000287527 0.000954318 0.00 | |
| 4 -75.013468204 -0.049893962 -0.000134349 0.000352666 0.00 | |
| 5 -75.013478604 -0.049904362 -0.000010400 0.000075081 0.00 | |
| 6 -75.013480013 -0.049905771 -0.000001409 0.000009159 0.00 | |
| --- The Coupled-Cluster iterations have converged --- | |
| ---------------------- | |
| COUPLED CLUSTER ENERGY | |
| ---------------------- | |
| E(0) ... -74.963574242 | |
| E(CORR)(strong-pairs) ... -0.049905771 | |
| E(CORR)(weak-pairs) ... 0.000000000 | |
| E(CORR)(corrected) ... -0.049905771 | |
| E(TOT) ... -75.013480013 | |
| Singles Norm <S|S>**1/2 ... 0.013957180 | |
| T1 diagnostic ... 0.004934608 | |
| ------------------ | |
| LARGEST AMPLITUDES | |
| ------------------ | |
| 3-> 5 3-> 5 0.056540 | |
| 4-> 5 4-> 5 0.056521 | |
| 4-> 6 4-> 6 0.050304 | |
| 3-> 6 3-> 6 0.050290 | |
| 3-> 5 3-> 6 0.045465 | |
| 3-> 6 3-> 5 0.045465 | |
| 4-> 5 4-> 6 0.045464 | |
| 4-> 6 4-> 5 0.045464 | |
| 4-> 6 3-> 6 0.028456 | |
| 2-> 6 2-> 6 0.023797 | |
| 1-> 6 1-> 6 0.023797 | |
| 2-> 5 2-> 5 0.018353 | |
| 1-> 5 1-> 5 0.018353 | |
| 2-> 6 1-> 6 0.013309 | |
| 4-> 5 3-> 5 0.012593 | |
| 4-> 6 2-> 5 0.010400 | |
| !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | |
| ! Warning: Linearized densities requested! These are not the proper ! | |
| ! density matrices for non-variational theories, e.g., CCSD, QCISD. ! | |
| ! It is better to use the Density = Unrelaxed option in the input. ! | |
| !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | |
| NORM = 1.027437751 sqrt= 1.013626041 | |
| W(HF) = 0.973294974 | |
| ------------------------------------------------------------------------------ | |
| ORCA POPULATION ANALYSIS | |
| ------------------------------------------------------------------------------ | |
| Input electron density ... singlePoint.mdcip | |
| BaseName (.gbw .S,...) ... singlePoint | |
| ******************************** | |
| * MULLIKEN POPULATION ANALYSIS * | |
| ******************************** | |
| ----------------------- | |
| MULLIKEN ATOMIC CHARGES | |
| ----------------------- | |
| 0 O : -0.329384 | |
| 1 H : 0.164687 | |
| 2 H : 0.164697 | |
| Sum of atomic charges: 0.0000000 | |
| -------------------------------- | |
| MULLIKEN REDUCED ORBITAL CHARGES | |
| -------------------------------- | |
| 0 O s : 3.836747 s : 3.836747 | |
| pz : 1.419500 p : 4.492638 | |
| px : 1.103934 | |
| py : 1.969204 | |
| 1 H s : 0.835313 s : 0.835313 | |
| 2 H s : 0.835303 s : 0.835303 | |
| ******************************* | |
| * LOEWDIN POPULATION ANALYSIS * | |
| ******************************* | |
| ---------------------- | |
| LOEWDIN ATOMIC CHARGES | |
| ---------------------- | |
| 0 O : -0.222985 | |
| 1 H : 0.111490 | |
| 2 H : 0.111495 | |
| ------------------------------- | |
| LOEWDIN REDUCED ORBITAL CHARGES | |
| ------------------------------- | |
| 0 O s : 3.686234 s : 3.686234 | |
| pz : 1.435184 p : 4.536751 | |
| px : 1.131525 | |
| py : 1.970042 | |
| 1 H s : 0.888510 s : 0.888510 | |
| 2 H s : 0.888505 s : 0.888505 | |
| ***************************** | |
| * MAYER POPULATION ANALYSIS * | |
| ***************************** | |
| NA - Mulliken gross atomic population | |
| ZA - Total nuclear charge | |
| QA - Mulliken gross atomic charge | |
| VA - Mayer's total valence | |
| BVA - Mayer's bonded valence | |
| FA - Mayer's free valence | |
| ATOM NA ZA QA VA BVA FA | |
| 0 O 8.3294 8.0000 -0.3294 1.9292 1.8201 0.1091 | |
| 1 H 0.8353 1.0000 0.1647 0.9729 0.9205 0.0524 | |
| 2 H 0.8353 1.0000 0.1647 0.9729 0.9205 0.0524 | |
| Mayer bond orders larger than 0.100000 | |
| B( 0-O , 1-H ) : 0.9100 B( 0-O , 2-H ) : 0.9100 | |
| Maximum memory used throughout the entire calculation: 269.0 MB | |
| ------------------------------------------------------------------------------- | |
| TIMINGS | |
| ------------------------------------------------------------------------------- | |
| Total execution time ... 3.395 sec | |
| Localization of occupied MO's ... 0.282 sec ( 8.3%) | |
| Fock Matrix Formation ... 0.001 sec ( 0.0%) | |
| Global overlap, Fock, MKN matrices ... 0.052 sec ( 1.5%) | |
| Differential overlap integrals ... 0.006 sec ( 0.2%) | |
| Organizing maps ... 0.000 sec ( 0.0%) | |
| RI 3-index integral generations ... 0.406 sec ( 12.0%) | |
| RI-PNO integral transformation ... 0.104 sec ( 3.1%) | |
| Initial Guess ... 0.024 sec ( 0.7%) | |
| DIIS Solver ... 0.001 sec ( 0.0%) | |
| State Vector Update ... 0.000 sec ( 0.0%) | |
| Sigma-vector construction ... 0.032 sec ( 0.9%) | |
| <D|H|D>(0-ext) ... 0.007 sec ( 22.7% of sigma) | |
| <D|H|D>(2-ext) ... 0.010 sec ( 32.4% of sigma) | |
| Fock-dressing ... 0.005 sec ( 17.1% of sigma) | |
| (ik|jl)-dressing ... 0.001 sec ( 4.6% of sigma) | |
| (ij|ab),(ia|jb)-dressing ... 0.003 sec ( 8.9% of sigma) | |
| ------------------------- -------------------- | |
| FINAL SINGLE POINT ENERGY -75.013480013162 | |
| ------------------------- -------------------- | |
| *************************************** | |
| * ORCA property calculations * | |
| *************************************** | |
| --------------------- | |
| Active property flags | |
| --------------------- | |
| (+) Dipole Moment | |
| ------------------------------------------------------------------------------ | |
| ORCA ELECTRIC PROPERTIES CALCULATION | |
| ------------------------------------------------------------------------------ | |
| Dipole Moment Calculation ... on | |
| Quadrupole Moment Calculation ... off | |
| Polarizability Calculation ... off | |
| GBWName ... singlePoint.gbw | |
| Electron density file ... singlePoint.scfp | |
| The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) | |
| ------------- | |
| DIPOLE MOMENT | |
| ------------- | |
| X Y Z | |
| Electronic contribution: -0.06749 0.05033 0.29178 | |
| Nuclear contribution : 0.21773 -0.16239 -0.94154 | |
| ----------------------------------------- | |
| Total Dipole Moment : 0.15024 -0.11207 -0.64976 | |
| ----------------------------------------- | |
| Magnitude (a.u.) : 0.67625 | |
| Magnitude (Debye) : 1.71890 | |
| -------------------- | |
| Rotational spectrum | |
| -------------------- | |
| Rotational constants in cm-1: 27.172637 14.432751 9.426085 | |
| Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 | |
| Dipole components along the rotational axes: | |
| x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 | |
| x,y,z [Debye]: 0.000051 -1.718900 -0.000001 | |
| *** MDCI DENSITY *** | |
| ------------------------------------------------------------------------------ | |
| ORCA ELECTRIC PROPERTIES CALCULATION | |
| ------------------------------------------------------------------------------ | |
| Dipole Moment Calculation ... on | |
| Quadrupole Moment Calculation ... off | |
| Polarizability Calculation ... off | |
| GBWName ... singlePoint.gbw | |
| Electron density file ... singlePoint.mdcip | |
| The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) | |
| ------------- | |
| DIPOLE MOMENT | |
| ------------- | |
| X Y Z | |
| Electronic contribution: -0.07774 0.05798 0.33613 | |
| Nuclear contribution : 0.21773 -0.16239 -0.94154 | |
| ----------------------------------------- | |
| Total Dipole Moment : 0.13998 -0.10442 -0.60541 | |
| ----------------------------------------- | |
| Magnitude (a.u.) : 0.63010 | |
| Magnitude (Debye) : 1.60158 | |
| -------------------- | |
| Rotational spectrum | |
| -------------------- | |
| Rotational constants in cm-1: 27.172637 14.432751 9.426085 | |
| Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 | |
| Dipole components along the rotational axes: | |
| x,y,z [a.u.] : 0.000016 -0.630099 0.000000 | |
| x,y,z [Debye]: 0.000040 -1.601584 0.000000 | |
| Timings for individual modules: | |
| Sum of individual times ... 12.989 sec (= 0.216 min) | |
| GTO integral calculation ... 3.123 sec (= 0.052 min) 24.0 % | |
| SCF iterations ... 3.497 sec (= 0.058 min) 26.9 % | |
| MDCI module ... 6.369 sec (= 0.106 min) 49.0 % | |
| ****ORCA TERMINATED NORMALLY**** | |
| TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 411 msec | |
| ============================================================================ | |
| JOB STATISTICS | |
| ============================================================================ | |
| SubmitTime: 2020-04-19T11:31:59 | |
| EndTime: 2020-04-25T11:32:00 | |
| RunTime: 00:00:15 | |
| JobId: 20580 | |
| TRES: cpu=1,mem=10G,node=1 | |
| Partition: kjordan | |
| NodeList: smp-n17 | |
| Command: /ihome/kjordan/shu8/projects/code_tests/orca_cclib/job.slurm | |
| StdOut: /ihome/kjordan/shu8/projects/code_tests/orca_cclib/orca.out | |
| More information: | |
| - `sacct -M invest -j 20580 -S 2020-04-19T11:31:59 -E 2020-04-25T11:32:00` | |
| Print control: | |
| - List of all possible fields: `sacct --helpformat` | |
| - Add `--format=<field1,field2,etc>` with fields of interest | |
| ============================================================================ |
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