***************** * 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 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing 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 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; parallel MDCI Dimitrios Manganas : ROCIS; 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 : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO 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 : 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 Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net 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: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 016_Freq_O.inp | 1> #Calculationg Frequencies for [MnVII(O)(O3)]- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz -1 1 | 12> Mn -0.0011681649218 -2.01074709e-06 -0.00161574041539 newGTO "def2-TZVPP" end | 13> O -0.00102774217294 8.46017279e-06 1.58487307915862 newGTO "def2-TZVP" end | 14> O 1.49547489084863 -4.77096404e-06 -0.52801195228217 newGTO "def2-TZVP" end | 15> O -0.74685724359254 -1.29994946490254 -0.52655064822398 newGTO "def2-TZVP" end | 16> O -0.74686194333791 1.29994753413658 -0.52653777962871 newGTO "def2-TZVP" end | 17> * | 18> | 19> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.001168 -0.000002 -0.001616 O -0.001028 0.000008 1.584873 O 1.495475 -0.000005 -0.528012 O -0.746857 -1.299949 -0.526551 O -0.746862 1.299948 -0.526538 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.002208 -0.000004 -0.003053 1 O 8.0000 0 15.999 -0.001942 0.000016 2.994976 2 O 8.0000 0 15.999 2.826038 -0.000009 -0.997798 3 O 8.0000 0 15.999 -1.411356 -2.456548 -0.995037 4 O 8.0000 0 15.999 -1.411365 2.456545 -0.995012 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.586488825823 0.00000000 0.00000000 O 1 2 0 1.586516122912 109.37261667 0.00000000 O 1 2 3 1.587914431904 109.30691664 119.83843523 O 1 2 3 1.587914096437 109.30577285 240.16163507 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.998029395332 0.00000000 0.00000000 O 1 2 0 2.998080979355 109.37261667 0.00000000 O 1 2 3 3.000723400400 109.30691664 119.83843523 O 1 2 3 3.000722766459 109.30577285 240.16163507 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2O basis set group => 2 Atom 3O basis set group => 2 Atom 4O basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2O basis set group => 2 Atom 3O basis set group => 2 Atom 4O basis set group => 2 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 119 # of primitive gaussian functions ... 295 # of contracted shells ... 62 # of contracted basis functions ... 188 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 131 # of primitive gaussian functions ... 387 # of contracted shells ... 83 # of contracted aux-basis functions ... 285 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 1.52 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.000 sec) 1853 of 1953 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.000 sec) Storage of shell pair data ... done ( 0.003 sec) Shell pair data done in ( 0.003 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.589 sec ( 0.010 min) One electron matrix time ... 0.039 sec ( 0.001 min) = 6.6% Schwartz matrix evaluation time ... 0.227 sec ( 0.004 min) = 38.5% Two index repulsion integral time ... 0.007 sec ( 0.000 min) = 1.1% Cholesky decomposition of V ... 0.282 sec ( 0.005 min) = 47.8% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 285 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 016_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 188 Nuclear Repulsion ENuc .... 345.1210366576 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # 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 .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.290e-03 Time for diagonalization ... 0.443 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.028 sec Total time needed ... 0.471 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-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9776 ( 0.0 sec) # of grid points (after weights+screening) ... 9589 ( 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 ... 9589 Total number of batches ... 152 Average number of points per batch ... 63 Average number of grid points per atom ... 1918 Average number of shells per batch ... 49.91 (80.50%) Average number of basis functions per batch ... 163.00 (86.70%) Average number of large shells per batch ... 45.45 (91.07%) Average number of large basis fcns per batch ... 150.00 (92.02%) Maximum spatial batch extension ... 2.50, 2.79, 2.80 au Average spatial batch extension ... 0.13, 0.12, 0.12 au Time for grid setup = 0.060 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) promolecular density results # of electrons = 56.998947627 EX = -73.192830234 EC = -2.321639543 EX+EC = -75.514469777 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 ( 0.2 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 3386 ( 0.0 sec) # of grid points (after weights+screening) ... 3328 ( 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 ... 3328 Total number of batches ... 54 Average number of points per batch ... 61 Average number of grid points per atom ... 666 Average number of shells per batch ... 45.60 (73.55%) Average number of basis functions per batch ... 146.40 (77.87%) Average number of large shells per batch ... 41.60 (91.23%) Average number of large basis fcns per batch ... 137.60 (93.99%) Maximum spatial batch extension ... 2.91, 2.41, 3.07 au Average spatial batch extension ... 0.20, 0.17, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 4174 ( 0.0 sec) # of grid points (after weights+screening) ... 4103 ( 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 ... 4103 Total number of batches ... 66 Average number of points per batch ... 62 Average number of grid points per atom ... 821 Average number of shells per batch ... 46.83 (75.54%) Average number of basis functions per batch ... 151.17 (80.41%) Average number of large shells per batch ... 43.00 (91.81%) Average number of large basis fcns per batch ... 141.67 (93.72%) Maximum spatial batch extension ... 2.86, 2.70, 3.32 au Average spatial batch extension ... 0.16, 0.18, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8292 ( 0.0 sec) # of grid points (after weights+screening) ... 8129 ( 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 ... 8129 Total number of batches ... 129 Average number of points per batch ... 63 Average number of grid points per atom ... 1626 Average number of shells per batch ... 49.50 (79.84%) Average number of basis functions per batch ... 161.10 (85.69%) Average number of large shells per batch ... 45.40 (91.72%) Average number of large basis fcns per batch ... 148.80 (92.36%) Maximum spatial batch extension ... 2.49, 2.26, 2.99 au Average spatial batch extension ... 0.14, 0.12, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.269 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 204 GEPOL Volume ... 536.1625 GEPOL Surface-area ... 353.0415 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -1449.5316062585 0.000000000000 0.03587075 0.00080958 0.5425984 0.358522812 1 -1450.2087766693 -0.677170410877 0.06571066 0.00132489 0.4732687 0.292874735 2 -1451.0047861987 -0.796009529381 0.07847889 0.00158743 0.3272661 0.184298247 3 -1451.4305561111 -0.425769912415 0.02663800 0.00084188 0.0673884 0.051575085 4 -1451.4826927581 -0.052136646940 0.02279519 0.00057155 0.0720846 0.062723846 5 -1451.4827638590 -0.000071100905 0.03453348 0.00063751 0.0881217 0.036960697 6 -1451.5155032117 -0.032739352713 0.00646443 0.00028550 0.0903324 0.034450585 7 -1451.5214008629 -0.005897651207 0.02612425 0.00104700 0.0810311 0.031433809 8 -1451.5764679343 -0.055067071391 0.01286574 0.00043421 0.0357861 0.024328355 9 -1451.5867083215 -0.010240387244 0.01383545 0.00028676 0.0106936 0.011611685 10 -1451.5807919121 0.005916409410 0.01171188 0.00022136 0.0274078 0.023046578 11 -1451.5891555074 -0.008363595254 0.00230409 0.00006822 0.0082120 0.005264856 12 -1451.5897205653 -0.000565057973 0.00228582 0.00003719 0.0073119 0.003777012 13 -1451.5899093488 -0.000188783449 0.00095316 0.00003877 0.0017729 0.002026150 14 -1451.5899580180 -0.000048669197 0.00052597 0.00001641 0.0015777 0.001301435 15 -1451.5899816238 -0.000023605808 0.00026637 0.00000775 0.0008014 0.000681584 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 16 -1451.58999161 -0.0000099842 0.000146 0.000146 0.000267 0.000008 *** Restarting incremental Fock matrix formation *** 17 -1451.58998531 0.0000062957 0.000627 0.004513 0.001318 0.000036 18 -1451.58981157 0.0001737449 0.002940 0.003512 0.001133 0.000029 19 -1451.58998975 -0.0001781854 0.000839 0.002620 0.000987 0.000024 20 -1451.58984451 0.0001452454 0.005495 0.002296 0.000872 0.000021 21 -1451.58999285 -0.0001483449 0.000077 0.000115 0.000082 0.000002 22 -1451.58999269 0.0000001587 0.000095 0.000194 0.000066 0.000002 23 -1451.58999284 -0.0000001474 0.000081 0.000165 0.000092 0.000003 24 -1451.58999258 0.0000002616 0.000133 0.000077 0.000056 0.000002 25 -1451.58999297 -0.0000003934 0.000006 0.000008 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 34512 ( 0.0 sec) # of grid points (after weights+screening) ... 33720 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 33720 Total number of batches ... 530 Average number of points per batch ... 63 Average number of grid points per atom ... 6744 Average number of shells per batch ... 51.74 (83.46%) Average number of basis functions per batch ... 170.60 (90.74%) Average number of large shells per batch ... 47.03 (90.89%) Average number of large basis fcns per batch ... 155.83 (91.34%) Maximum spatial batch extension ... 2.11, 1.77, 2.30 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 0.2 sec Final integration ... done ( 0.2 sec) Change in XC energy ... 0.000536808 Integrated number of electrons ... 57.999942351 Previous integrated no of electrons ... 57.999857507 Old exchange energy = -9.649542688 Eh New exchange energy = -9.649226191 Eh Exchange energy change after final integration = 0.000316496 Eh Total energy after final integration = -1451.589139709 Eh Final COS-X integration done in = 0.532 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1451.58913971 Eh -39499.74862 eV Components: Nuclear Repulsion : 345.12103666 Eh 9391.22085 eV Electronic Energy : -1796.71017637 Eh -48890.96947 eV One Electron Energy: -2699.90460644 Eh -73468.13939 eV Two Electron Energy: 903.19443007 Eh 24577.16992 eV CPCM Dielectric : -0.08967917 Eh -2.44029 eV Virial components: Potential Energy : -2900.91979757 Eh -78938.04082 eV Kinetic Energy : 1449.33065786 Eh 39438.29220 eV Virial Ratio : 2.00155829 DFT components: N(Alpha) : 28.999971175646 electrons N(Beta) : 28.999971175646 electrons N(Total) : 57.999942351293 electrons E(X) : -73.395695484348 Eh E(C) : -2.753376086016 Eh E(XC) : -76.149071570364 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.97764188 Charge-correction : -0.00205091 Eh -0.05581 eV Free-energy (cav+disp) : 0.00317078 Eh 0.08628 eV Corrected G(solv) : -1451.58801984 Eh -39499.71815 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0015e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5336e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.2715e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3301e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (016_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (016_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (016_Freq_O.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.944932 -6393.1766 1 1.0000 -27.313995 -743.2516 2 1.0000 -23.436550 -637.7409 3 1.0000 -23.436522 -637.7402 4 1.0000 -23.436504 -637.7397 5 1.0000 -18.953715 -515.7568 6 1.0000 -18.953626 -515.7544 7 1.0000 -18.953293 -515.7453 8 1.0000 -18.953285 -515.7451 9 1.0000 -3.233044 -87.9756 10 1.0000 -2.112425 -57.4820 11 1.0000 -2.112285 -57.4782 12 1.0000 -2.112251 -57.4773 13 1.0000 -0.896260 -24.3885 14 1.0000 -0.875993 -23.8370 15 1.0000 -0.875853 -23.8332 16 1.0000 -0.875619 -23.8268 17 1.0000 -0.416758 -11.3406 18 1.0000 -0.416632 -11.3371 19 1.0000 -0.416558 -11.3351 20 1.0000 -0.411193 -11.1891 21 1.0000 -0.410874 -11.1805 22 1.0000 -0.339795 -9.2463 23 1.0000 -0.317460 -8.6385 24 1.0000 -0.317335 -8.6351 25 1.0000 -0.317303 -8.6343 26 1.0000 -0.264904 -7.2084 27 1.0000 -0.264781 -7.2050 28 1.0000 -0.264730 -7.2037 29 0.0000 -0.135163 -3.6780 30 0.0000 -0.135091 -3.6760 31 0.0000 -0.063656 -1.7322 32 0.0000 -0.063116 -1.7175 33 0.0000 -0.062782 -1.7084 34 0.0000 0.018461 0.5023 35 0.0000 0.130570 3.5530 36 0.0000 0.131113 3.5678 37 0.0000 0.131180 3.5696 38 0.0000 0.198660 5.4058 39 0.0000 0.198682 5.4064 40 0.0000 0.199357 5.4248 41 0.0000 0.217516 5.9189 42 0.0000 0.217674 5.9232 43 0.0000 0.321480 8.7479 44 0.0000 0.451653 12.2901 45 0.0000 0.451992 12.2993 46 0.0000 0.451994 12.2994 47 0.0000 0.485267 13.2048 48 0.0000 0.540705 14.7133 49 0.0000 0.540787 14.7156 50 0.0000 0.540934 14.7196 51 0.0000 0.549993 14.9661 52 0.0000 0.550606 14.9827 53 0.0000 0.551665 15.0116 54 0.0000 0.641992 17.4695 55 0.0000 0.642319 17.4784 56 0.0000 0.642646 17.4873 57 0.0000 0.703652 19.1474 58 0.0000 0.704464 19.1694 59 0.0000 0.828127 22.5345 60 0.0000 0.828550 22.5460 61 0.0000 0.832393 22.6506 62 0.0000 0.832752 22.6603 63 0.0000 0.833066 22.6689 64 0.0000 0.926613 25.2144 65 0.0000 1.010103 27.4863 66 0.0000 1.010933 27.5089 67 0.0000 1.011062 27.5124 68 0.0000 1.300578 35.3905 69 0.0000 1.342296 36.5257 70 0.0000 1.342713 36.5371 71 0.0000 1.342797 36.5394 72 0.0000 1.465208 39.8703 73 0.0000 1.465469 39.8774 74 0.0000 1.496922 40.7333 75 0.0000 1.499752 40.8103 76 0.0000 1.499785 40.8112 77 0.0000 1.673631 45.5418 78 0.0000 1.676717 45.6258 79 0.0000 1.678411 45.6719 80 0.0000 1.759215 47.8707 81 0.0000 1.759893 47.8891 82 0.0000 1.760251 47.8989 83 0.0000 1.819487 49.5108 84 0.0000 1.823443 49.6184 85 0.0000 1.823557 49.6215 86 0.0000 2.211647 60.1820 87 0.0000 2.214260 60.2531 88 0.0000 2.245603 61.1060 89 0.0000 2.247403 61.1549 90 0.0000 2.248690 61.1900 91 0.0000 2.248899 61.1957 92 0.0000 2.387018 64.9541 93 0.0000 2.387111 64.9566 94 0.0000 2.387766 64.9744 95 0.0000 2.435002 66.2598 96 0.0000 2.436344 66.2963 97 0.0000 2.437441 66.3261 98 0.0000 2.505774 68.1856 99 0.0000 2.751858 74.8819 100 0.0000 2.752817 74.9080 101 0.0000 2.755791 74.9889 102 0.0000 2.838907 77.2506 103 0.0000 2.840207 77.2860 104 0.0000 2.843037 77.3630 105 0.0000 2.901515 78.9542 106 0.0000 2.905152 79.0532 107 0.0000 2.932317 79.7924 108 0.0000 2.933182 79.8159 109 0.0000 2.933612 79.8277 110 0.0000 2.990586 81.3780 111 0.0000 3.052654 83.0669 112 0.0000 3.052871 83.0728 113 0.0000 3.073590 83.6366 114 0.0000 3.074603 83.6642 115 0.0000 3.076293 83.7102 116 0.0000 3.767805 102.5272 117 0.0000 4.079497 111.0087 118 0.0000 4.080152 111.0266 119 0.0000 4.081327 111.0586 120 0.0000 4.994969 135.9200 121 0.0000 4.995157 135.9251 122 0.0000 4.998478 136.0155 123 0.0000 5.034651 136.9998 124 0.0000 5.035109 137.0123 125 0.0000 5.065084 137.8280 126 0.0000 5.069015 137.9349 127 0.0000 5.070645 137.9793 128 0.0000 5.070700 137.9808 129 0.0000 5.074219 138.0765 130 0.0000 5.075921 138.1228 131 0.0000 5.076078 138.1271 132 0.0000 5.084595 138.3589 133 0.0000 5.152682 140.2116 134 0.0000 5.156353 140.3115 135 0.0000 5.156363 140.3118 136 0.0000 5.192892 141.3058 137 0.0000 5.195411 141.3743 138 0.0000 5.196388 141.4009 139 0.0000 5.286456 143.8518 140 0.0000 5.289106 143.9239 141 0.0000 5.325110 144.9036 142 0.0000 5.325621 144.9175 143 0.0000 5.329197 145.0148 144 0.0000 5.608066 152.6032 145 0.0000 5.856443 159.3619 146 0.0000 5.859460 159.4440 147 0.0000 5.866064 159.6237 148 0.0000 6.141212 167.1109 149 0.0000 6.147599 167.2847 150 0.0000 6.158989 167.5946 151 0.0000 6.161692 167.6682 152 0.0000 6.164670 167.7492 153 0.0000 6.303862 171.5368 154 0.0000 6.305411 171.5790 155 0.0000 6.307953 171.6481 156 0.0000 6.327395 172.1772 157 0.0000 6.330451 172.2603 158 0.0000 6.331977 172.3018 159 0.0000 6.470059 176.0593 160 0.0000 6.473498 176.1528 161 0.0000 6.473757 176.1599 162 0.0000 6.642736 180.7580 163 0.0000 6.692486 182.1118 164 0.0000 6.696468 182.2202 165 0.0000 6.935892 188.7352 166 0.0000 6.938671 188.8108 167 0.0000 6.940669 188.8652 168 0.0000 7.168974 195.0777 169 0.0000 7.172793 195.1816 170 0.0000 7.173094 195.1898 171 0.0000 7.273293 197.9164 172 0.0000 7.276922 198.0151 173 0.0000 7.324009 199.2964 174 0.0000 7.854376 213.7284 175 0.0000 7.857442 213.8119 176 0.0000 7.858743 213.8473 177 0.0000 8.287643 225.5182 178 0.0000 8.322996 226.4802 179 0.0000 8.324227 226.5137 180 0.0000 8.326197 226.5673 181 0.0000 8.371675 227.8049 182 0.0000 8.372287 227.8215 183 0.0000 8.374748 227.8885 184 0.0000 43.358153 1179.8353 185 0.0000 43.490954 1183.4490 186 0.0000 43.492180 1183.4824 187 0.0000 43.493297 1183.5128 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.944932 -6393.1766 1 1.0000 -27.313995 -743.2516 2 1.0000 -23.436550 -637.7409 3 1.0000 -23.436522 -637.7402 4 1.0000 -23.436504 -637.7397 5 1.0000 -18.953715 -515.7568 6 1.0000 -18.953626 -515.7544 7 1.0000 -18.953293 -515.7453 8 1.0000 -18.953285 -515.7451 9 1.0000 -3.233044 -87.9756 10 1.0000 -2.112425 -57.4820 11 1.0000 -2.112285 -57.4782 12 1.0000 -2.112251 -57.4773 13 1.0000 -0.896260 -24.3885 14 1.0000 -0.875993 -23.8370 15 1.0000 -0.875853 -23.8332 16 1.0000 -0.875619 -23.8268 17 1.0000 -0.416758 -11.3406 18 1.0000 -0.416632 -11.3371 19 1.0000 -0.416558 -11.3351 20 1.0000 -0.411193 -11.1891 21 1.0000 -0.410874 -11.1805 22 1.0000 -0.339795 -9.2463 23 1.0000 -0.317460 -8.6385 24 1.0000 -0.317335 -8.6351 25 1.0000 -0.317303 -8.6343 26 1.0000 -0.264904 -7.2084 27 1.0000 -0.264781 -7.2050 28 1.0000 -0.264730 -7.2037 29 0.0000 -0.135163 -3.6780 30 0.0000 -0.135091 -3.6760 31 0.0000 -0.063656 -1.7322 32 0.0000 -0.063116 -1.7175 33 0.0000 -0.062782 -1.7084 34 0.0000 0.018461 0.5023 35 0.0000 0.130570 3.5530 36 0.0000 0.131113 3.5678 37 0.0000 0.131180 3.5696 38 0.0000 0.198660 5.4058 39 0.0000 0.198682 5.4064 40 0.0000 0.199357 5.4248 41 0.0000 0.217516 5.9189 42 0.0000 0.217674 5.9232 43 0.0000 0.321480 8.7479 44 0.0000 0.451653 12.2901 45 0.0000 0.451992 12.2993 46 0.0000 0.451994 12.2994 47 0.0000 0.485267 13.2048 48 0.0000 0.540705 14.7133 49 0.0000 0.540787 14.7156 50 0.0000 0.540934 14.7196 51 0.0000 0.549993 14.9661 52 0.0000 0.550606 14.9827 53 0.0000 0.551665 15.0116 54 0.0000 0.641992 17.4695 55 0.0000 0.642319 17.4784 56 0.0000 0.642646 17.4873 57 0.0000 0.703652 19.1474 58 0.0000 0.704464 19.1694 59 0.0000 0.828127 22.5345 60 0.0000 0.828550 22.5460 61 0.0000 0.832393 22.6506 62 0.0000 0.832752 22.6603 63 0.0000 0.833066 22.6689 64 0.0000 0.926613 25.2144 65 0.0000 1.010103 27.4863 66 0.0000 1.010933 27.5089 67 0.0000 1.011062 27.5124 68 0.0000 1.300578 35.3905 69 0.0000 1.342296 36.5257 70 0.0000 1.342713 36.5371 71 0.0000 1.342797 36.5394 72 0.0000 1.465208 39.8703 73 0.0000 1.465469 39.8774 74 0.0000 1.496922 40.7333 75 0.0000 1.499752 40.8103 76 0.0000 1.499785 40.8112 77 0.0000 1.673631 45.5418 78 0.0000 1.676717 45.6258 79 0.0000 1.678411 45.6719 80 0.0000 1.759215 47.8707 81 0.0000 1.759893 47.8891 82 0.0000 1.760251 47.8989 83 0.0000 1.819487 49.5108 84 0.0000 1.823443 49.6184 85 0.0000 1.823557 49.6215 86 0.0000 2.211647 60.1820 87 0.0000 2.214260 60.2531 88 0.0000 2.245603 61.1060 89 0.0000 2.247403 61.1549 90 0.0000 2.248690 61.1900 91 0.0000 2.248899 61.1957 92 0.0000 2.387018 64.9541 93 0.0000 2.387111 64.9566 94 0.0000 2.387766 64.9744 95 0.0000 2.435002 66.2598 96 0.0000 2.436344 66.2963 97 0.0000 2.437441 66.3261 98 0.0000 2.505774 68.1856 99 0.0000 2.751858 74.8819 100 0.0000 2.752817 74.9080 101 0.0000 2.755791 74.9889 102 0.0000 2.838907 77.2506 103 0.0000 2.840207 77.2860 104 0.0000 2.843037 77.3630 105 0.0000 2.901515 78.9542 106 0.0000 2.905152 79.0532 107 0.0000 2.932317 79.7924 108 0.0000 2.933182 79.8159 109 0.0000 2.933612 79.8277 110 0.0000 2.990586 81.3780 111 0.0000 3.052654 83.0669 112 0.0000 3.052871 83.0728 113 0.0000 3.073590 83.6366 114 0.0000 3.074603 83.6642 115 0.0000 3.076293 83.7102 116 0.0000 3.767805 102.5272 117 0.0000 4.079497 111.0087 118 0.0000 4.080152 111.0266 119 0.0000 4.081327 111.0586 120 0.0000 4.994969 135.9200 121 0.0000 4.995157 135.9251 122 0.0000 4.998478 136.0155 123 0.0000 5.034651 136.9998 124 0.0000 5.035109 137.0123 125 0.0000 5.065084 137.8280 126 0.0000 5.069015 137.9349 127 0.0000 5.070645 137.9793 128 0.0000 5.070700 137.9808 129 0.0000 5.074219 138.0765 130 0.0000 5.075921 138.1228 131 0.0000 5.076078 138.1271 132 0.0000 5.084595 138.3589 133 0.0000 5.152682 140.2116 134 0.0000 5.156353 140.3115 135 0.0000 5.156363 140.3118 136 0.0000 5.192892 141.3058 137 0.0000 5.195411 141.3743 138 0.0000 5.196388 141.4009 139 0.0000 5.286456 143.8518 140 0.0000 5.289106 143.9239 141 0.0000 5.325110 144.9036 142 0.0000 5.325621 144.9175 143 0.0000 5.329197 145.0148 144 0.0000 5.608066 152.6032 145 0.0000 5.856443 159.3619 146 0.0000 5.859460 159.4440 147 0.0000 5.866064 159.6237 148 0.0000 6.141212 167.1109 149 0.0000 6.147599 167.2847 150 0.0000 6.158989 167.5946 151 0.0000 6.161692 167.6682 152 0.0000 6.164670 167.7492 153 0.0000 6.303862 171.5368 154 0.0000 6.305411 171.5790 155 0.0000 6.307953 171.6481 156 0.0000 6.327395 172.1772 157 0.0000 6.330451 172.2603 158 0.0000 6.331977 172.3018 159 0.0000 6.470059 176.0593 160 0.0000 6.473498 176.1528 161 0.0000 6.473757 176.1599 162 0.0000 6.642736 180.7580 163 0.0000 6.692486 182.1118 164 0.0000 6.696468 182.2202 165 0.0000 6.935892 188.7352 166 0.0000 6.938671 188.8108 167 0.0000 6.940669 188.8652 168 0.0000 7.168974 195.0777 169 0.0000 7.172793 195.1816 170 0.0000 7.173094 195.1898 171 0.0000 7.273293 197.9164 172 0.0000 7.276922 198.0151 173 0.0000 7.324009 199.2964 174 0.0000 7.854376 213.7284 175 0.0000 7.857442 213.8119 176 0.0000 7.858743 213.8473 177 0.0000 8.287643 225.5182 178 0.0000 8.322996 226.4802 179 0.0000 8.324227 226.5137 180 0.0000 8.326197 226.5673 181 0.0000 8.371675 227.8049 182 0.0000 8.372287 227.8215 183 0.0000 8.374748 227.8885 184 0.0000 43.358153 1179.8353 185 0.0000 43.490954 1183.4490 186 0.0000 43.492180 1183.4824 187 0.0000 43.493297 1183.5128 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 1.035504 0.000000 1 O : -0.507348 0.000000 2 O : -0.507511 0.000000 3 O : -0.510320 0.000000 4 O : -0.510325 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.185453 s : 6.185453 pz : 4.178890 p : 12.533680 px : 4.177578 py : 4.177212 dz2 : 1.031866 d : 5.186311 dxz : 1.040231 dyz : 1.040301 dx2y2 : 1.037021 dxy : 1.036892 f0 : 0.006000 f : 0.057887 f+1 : 0.011399 f-1 : 0.011400 f+2 : 0.005305 f-2 : 0.005260 f+3 : 0.005551 f-3 : 0.012973 g0 : 0.000202 g : 0.001164 g+1 : 0.000151 g-1 : 0.000151 g+2 : 0.000061 g-2 : 0.000059 g+3 : 0.000143 g-3 : 0.000097 g+4 : 0.000151 g-4 : 0.000151 1 O s : 3.920476 s : 3.920476 pz : 1.415885 p : 4.562082 px : 1.573007 py : 1.573190 dz2 : 0.009316 d : 0.022999 dxz : 0.006557 dyz : 0.006542 dx2y2 : 0.000291 dxy : 0.000292 f0 : 0.000788 f : 0.001791 f+1 : 0.000468 f-1 : 0.000467 f+2 : 0.000034 f-2 : 0.000033 f+3 : 0.000001 f-3 : 0.000001 2 O s : 3.919974 s : 3.919974 pz : 1.555401 p : 4.562759 px : 1.433310 py : 1.574048 dz2 : 0.003114 d : 0.022992 dxz : 0.006780 dyz : 0.000987 dx2y2 : 0.006266 dxy : 0.005845 f0 : 0.000174 f : 0.001786 f+1 : 0.000341 f-1 : 0.000015 f+2 : 0.000375 f-2 : 0.000132 f+3 : 0.000394 f-3 : 0.000354 3 O s : 3.921353 s : 3.921353 pz : 1.556928 p : 4.564290 px : 1.539137 py : 1.468224 dz2 : 0.003092 d : 0.022900 dxz : 0.002407 dyz : 0.005323 dx2y2 : 0.005950 dxy : 0.006128 f0 : 0.000174 f : 0.001778 f+1 : 0.000094 f-1 : 0.000259 f+2 : 0.000192 f-2 : 0.000310 f+3 : 0.000395 f-3 : 0.000354 4 O s : 3.921351 s : 3.921351 pz : 1.556932 p : 4.564296 px : 1.539136 py : 1.468228 dz2 : 0.003092 d : 0.022900 dxz : 0.002407 dyz : 0.005323 dx2y2 : 0.005950 dxy : 0.006128 f0 : 0.000174 f : 0.001778 f+1 : 0.000094 f-1 : 0.000259 f+2 : 0.000192 f-2 : 0.000310 f+3 : 0.000395 f-3 : 0.000354 SPIN 0 Mns : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.406111 0.000000 1 O : -0.147437 0.000000 2 O : -0.147668 0.000000 3 O : -0.149389 0.000000 4 O : -0.149395 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.183220 s : 6.183220 pz : 4.365302 p : 13.096595 px : 4.365339 py : 4.365954 dz2 : 1.264386 d : 5.944437 dxz : 1.137494 dyz : 1.137852 dx2y2 : 1.203137 dxy : 1.201568 f0 : 0.030634 f : 0.177766 f+1 : 0.028127 f-1 : 0.028163 f+2 : 0.016328 f-2 : 0.016129 f+3 : 0.027254 f-3 : 0.031132 g0 : 0.000784 g : 0.004094 g+1 : 0.000508 g-1 : 0.000508 g+2 : 0.000157 g-2 : 0.000154 g+3 : 0.000671 g-3 : 0.000282 g+4 : 0.000512 g-4 : 0.000516 1 O s : 3.618296 s : 3.618296 pz : 1.416829 p : 4.473376 px : 1.528081 py : 1.528466 dz2 : 0.030602 d : 0.050985 dxz : 0.009544 dyz : 0.009539 dx2y2 : 0.000650 dxy : 0.000649 f0 : 0.002931 f : 0.004780 f+1 : 0.000841 f-1 : 0.000841 f+2 : 0.000082 f-2 : 0.000082 f+3 : 0.000001 f-3 : 0.000001 2 O s : 3.618286 s : 3.618286 pz : 1.515300 p : 4.473634 px : 1.429317 py : 1.529016 dz2 : 0.006758 d : 0.050970 dxz : 0.014781 dyz : 0.001519 dx2y2 : 0.019254 dxy : 0.008659 f0 : 0.000572 f : 0.004778 f+1 : 0.000729 f-1 : 0.000033 f+2 : 0.001158 f-2 : 0.000247 f+3 : 0.001394 f-3 : 0.000645 3 O s : 3.618997 s : 3.618997 pz : 1.516784 p : 4.475024 px : 1.504386 py : 1.453854 dz2 : 0.006718 d : 0.050636 dxz : 0.004764 dyz : 0.011398 dx2y2 : 0.011309 dxy : 0.016447 f0 : 0.000565 f : 0.004732 f+1 : 0.000204 f-1 : 0.000554 f+2 : 0.000473 f-2 : 0.000914 f+3 : 0.001381 f-3 : 0.000641 4 O s : 3.618997 s : 3.618997 pz : 1.516788 p : 4.475030 px : 1.504385 py : 1.453857 dz2 : 0.006718 d : 0.050636 dxz : 0.004764 dyz : 0.011397 dx2y2 : 0.011309 dxy : 0.016447 f0 : 0.000565 f : 0.004732 f+1 : 0.000204 f-1 : 0.000554 f+2 : 0.000473 f-2 : 0.000914 f+3 : 0.001381 f-3 : 0.000641 SPIN 0 Mns : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ***************************** * 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 Mn 23.9645 25.0000 1.0355 6.6031 6.6031 -0.0000 1 O 8.5073 8.0000 -0.5073 2.2570 2.2570 0.0000 2 O 8.5075 8.0000 -0.5075 2.2570 2.2570 0.0000 3 O 8.5103 8.0000 -0.5103 2.2546 2.2546 -0.0000 4 O 8.5103 8.0000 -0.5103 2.2546 2.2546 -0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.6521 B( 0-Mn, 2-O ) : 1.6522 B( 0-Mn, 3-O ) : 1.6494 B( 0-Mn, 4-O ) : 1.6494 B( 1-O , 2-O ) : 0.2019 B( 1-O , 3-O ) : 0.2015 B( 1-O , 4-O ) : 0.2015 B( 2-O , 3-O ) : 0.2015 B( 2-O , 4-O ) : 0.2015 B( 3-O , 4-O ) : 0.2022 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 25 sec Total time .... 25.853 sec Sum of individual times .... 24.271 sec ( 93.9%) Fock matrix formation .... 23.027 sec ( 89.1%) Split-RI-J .... 3.985 sec ( 17.3% of F) Chain of spheres X .... 7.956 sec ( 34.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.040 sec ( 8.9% of F) Basis function eval. .... 0.125 sec ( 6.1% of XC) Density eval. .... 0.146 sec ( 7.1% of XC) XC-Functional eval. .... 0.027 sec ( 1.3% of XC) XC-Potential eval. .... 0.333 sec ( 16.3% of XC) Diagonalization .... 0.324 sec ( 1.3%) Density matrix formation .... 0.028 sec ( 0.1%) Population analysis .... 0.057 sec ( 0.2%) Initial guess .... 0.169 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.100 sec ( 0.4%) Grid generation .... 0.565 sec ( 2.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1451.589139708522 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 016_Freq_O.gbw Electron density file ... 016_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.000835, -0.000001 -0.000451) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00267 -0.00003 -0.00655 Nuclear contribution : 0.00339 0.00001 0.00643 ----------------------------------------- Total Dipole Moment : 0.00073 -0.00002 -0.00012 ----------------------------------------- Magnitude (a.u.) : 0.00074 Magnitude (Debye) : 0.00188 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.157330 0.156739 0.156466 Rotational constants in MHz : 4716.645373 4698.912281 4690.718663 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000020 -0.000705 0.000220 x,y,z [Debye]: -0.000051 -0.001791 0.000560 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 5 Basis set dimensions ... 188 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.0 sec) Building xc-kernel on the final grid ... done ( 0.1 sec) done ( 0.5 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 1.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 0.5 sec) Making the Q(x) pseudodensities ... done ( 0.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.0 sec) Two electron integral derivatives (RI) ... done ( 6.3 sec) Exchange-correlation integral derivatives ... done ( 2.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 1.5 sec) XC Response fock operator R(S(x)) ... done ( 0.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.115332219228 CP-SCF ITERATION 2: 0.004218918321 CP-SCF ITERATION 3: 0.000720967750 CP-SCF ITERATION 4: 0.000019051923 CP-SCF ITERATION 5: 0.000011699995 CP-SCF ITERATION 6: 0.000000425410 CP-SCF ITERATION 7: 0.000000016016 CP-SCF ITERATION 8: 0.000000007912 ... done ( 13.8 sec) Forming perturbed density Hessian contributions ... done ( 0.0 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 0.2 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 35.3 sec) Exchange-correlation Hessian ... done ( 1.2 sec) Dipol derivatives ... done ( 0.2 sec) Total SCF Hessian time: 0 days 0 hours 1 min 6 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 299.7 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 365.08 cm**-1 7: 366.23 cm**-1 8: 409.34 cm**-1 9: 412.94 cm**-1 10: 413.76 cm**-1 11: 942.10 cm**-1 12: 969.53 cm**-1 13: 970.38 cm**-1 14: 972.11 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000010 -0.006875 -0.253585 -0.106463 0.000135 0.016811 1 0.001031 0.000000 -0.000112 -0.000083 -0.274077 0.000008 2 -0.000009 0.004191 0.106842 -0.253838 0.000034 0.013855 3 0.000799 -0.487613 0.506016 0.203908 -0.000266 -0.001873 4 0.499740 0.000819 0.000215 0.000156 0.533700 -0.000000 5 -0.000011 0.005167 0.137515 -0.328746 0.000042 0.464543 6 0.000287 -0.175911 -0.338900 0.154827 0.000093 0.445504 7 -0.502322 -0.000818 0.000219 0.000167 0.530796 -0.000002 8 0.000773 -0.471061 0.105090 0.505539 -0.000193 -0.158876 9 0.288302 0.344037 0.351706 0.003321 -0.341101 -0.250687 10 -0.000003 -0.292655 -0.212260 -0.356100 -0.061466 -0.431253 11 -0.407211 0.225084 -0.304847 0.347367 -0.243085 -0.176628 12 -0.289422 0.343097 0.351980 0.003533 0.340810 -0.250673 13 -0.000955 0.292655 0.212211 0.356062 -0.061859 0.431225 14 0.406479 0.226417 -0.304652 0.347511 0.243117 -0.176616 12 13 14 0 0.000015 -0.207031 0.276603 1 -0.347154 -0.000171 -0.000111 2 0.000202 -0.276080 -0.207494 3 -0.000001 0.024459 -0.032246 4 0.041143 0.000023 0.000015 5 -0.000476 0.686902 0.477867 6 0.000112 0.278428 -0.734064 7 0.040812 0.000020 0.000014 8 -0.000064 -0.056779 0.270481 9 0.294835 0.204169 -0.091675 10 0.554946 0.311679 -0.103617 11 0.207225 0.159067 -0.017845 12 -0.294996 0.203882 -0.091862 13 0.555213 -0.311135 0.103969 14 -0.207379 0.158859 -0.017977 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 365.08 0.001657 ( 0.000074 0.040706 -0.000147) 7: 366.23 0.003542 ( -0.032699 0.000030 0.049725) 8: 409.34 2.775868 ( -1.524906 -0.000679 0.671215) 9: 412.94 2.799729 ( -0.632212 -0.000539 -1.549205) 10: 413.76 2.556667 ( 0.001002 -1.598958 0.000124) 11: 942.10 2.370886 ( 1.192868 0.000574 0.973628) 12: 969.53 456.327071 ( 0.000895 -21.361810 0.012398) 13: 970.38 450.689623 (-12.725334 -0.010484 -16.992804) 14: 972.11 453.250747 ( 17.014460 -0.006944 -12.796829) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 9 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 118.94 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 365.08 E(vib) ... 0.22 freq. 366.23 E(vib) ... 0.22 freq. 409.34 E(vib) ... 0.19 freq. 412.94 E(vib) ... 0.19 freq. 413.76 E(vib) ... 0.19 freq. 942.10 E(vib) ... 0.03 freq. 969.53 E(vib) ... 0.03 freq. 970.38 E(vib) ... 0.03 freq. 972.11 E(vib) ... 0.03 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -1451.58913971 Eh Zero point energy ... 0.01326229 Eh 8.32 kcal/mol Thermal vibrational correction ... 0.00175206 Eh 1.10 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -1451.57129282 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00458460 Eh 2.88 kcal/mol Non-thermal (ZPE) correction 0.01326229 Eh 8.32 kcal/mol ----------------------------------------------------------------------- Total correction 0.01784689 Eh 11.20 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1451.57129282 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1451.57034861 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.157330 0.156739 0.156466 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00256551 Eh 1.61 kcal/mol Rotational entropy ... 0.01213445 Eh 7.61 kcal/mol Translational entropy ... 0.01911685 Eh 12.00 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03381681 Eh 21.22 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1451.57034861 Eh Total entropy correction ... -0.03381681 Eh -21.22 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1451.60416542 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... -0.01502571 Eh -9.43 kcal/mol Timings for individual modules: Sum of individual times ... 106.847 sec (= 1.781 min) GTO integral calculation ... 6.161 sec (= 0.103 min) 5.8 % SCF iterations ... 31.166 sec (= 0.519 min) 29.2 % Analytical frequency calculation... 69.521 sec (= 1.159 min) 65.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 47 seconds 832 msec