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qm_mo6zx.log
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*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 3.0.3 - RELEASE -
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmytro Bykov : SCF Hessian
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
Christoph Reimann : Effective Core Potentials
Michael Roemelt : Restricted open shell CIS
Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
Barbara Sandhoefer : DKH picture change effects
Igor Schapiro : Molecular dynamics
Kantharuban Sivalingam : CASSCF convergence, NEVPT2
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, T. Risthaus : VdW corrections, initial TS optimization,
DFT functionals, gCP
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, 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)
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http:https://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
Your calculation utilizes the basis: cc-VDZ
Cite in your paper:
H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
Your calculation utilizes polarization functions from the basis: cc-pVDZ
Cite in your paper:
H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors.
See http:https://admol.org/xcfun for more information. This is free soft-
ware; see the source code for copying conditions. There is ABSOLUTELY
NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR
PURPOSE. For details see the documentation. Scientific users of this
library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvald-
sen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
XCFun Version 0.99
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
Your calculation utilizes aux bases from the TurboMole library
Cite in your paper:
The Ahlrichs auxiliary basis sets were obtained from the TurboMole
basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen
H - Ba; Hf - At:
1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
Chem. Phys. Letters 240, 283 (1995).
2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
Theor. Chem. Acc. 97, 119 (1997)
Rb-I : uncontracted bases constructed by FN 'by inspection' (01/2002)
Standard SV/J expansion basis used (GTOAUX=VDZ_J)
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = qm_mo6zx.inp
| 1> !RKS RIJCOSX M062X cc-pVDZ PMODEL
| 2> % output
| 3> Print[P_hirshfeld] 1
| 4> end
| 5> *xyz 0 1
| 6> O 0.00000 0.00000 0.00000
| 7> H 0.00000 -0.94570 0.00000
| 8> C -1.33503 0.45942 0.00000
| 9> H -1.35881 1.54961 0.00000
| 10> H -1.86232 0.10342 -0.88556
| 11> H -1.86232 0.10342 0.88556
| 12> *
| 13>
| 14> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 0.000000 0.000000 0.000000
H 0.000000 -0.945700 0.000000
C -1.335030 0.459420 0.000000
H -1.358810 1.549610 0.000000
H -1.862320 0.103420 -0.885560
H -1.862320 0.103420 0.885560
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 0.000000000000000 0.000000000000000 0.000000000000000
1 H 1.0000 0 1.008 0.000000000000000 -1.787114004849328 0.000000000000000
2 C 6.0000 0 12.011 -2.522841080568889 0.868177980446101 0.000000000000000
3 H 1.0000 0 1.008 -2.567778768033536 2.928338514385711 0.000000000000000
4 H 1.0000 0 1.008 -3.519274773724225 0.195435476770136 -1.673465875155304
5 H 1.0000 0 1.008 -3.519274773724225 0.195435476770136 1.673465875155304
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000 0.000 0.000
H 1 0 0 0.945700 0.000 0.000
C 1 2 0 1.411868 108.990 0.000
H 3 1 2 1.090449 110.239 180.000
H 3 1 2 1.090407 110.550 299.851
H 3 1 2 1.090407 110.550 60.149
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000 0.000 0.000
H 1 0 0 1.787114 0.000 0.000
C 1 2 0 2.668044 108.990 0.000
H 3 1 2 2.060651 110.239 180.000
H 3 1 2 2.060570 110.550 299.851
H 3 1 2 2.060570 110.550 60.149
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 17s4p1d contracted to 3s2p1d pattern {881/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Group 3 Type C : 17s4p1d contracted to 3s2p1d pattern {881/31/1}
Atom 0O basis set group => 1
Atom 1H basis set group => 2
Atom 2C basis set group => 3
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
-------------------------------
AUXILIARY BASIS SET INFORMATION
-------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
Group 2 Type H : 4s2p contracted to 2s1p pattern {31/2}
Group 3 Type C : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
Atom 0O basis set group => 1
Atom 1H basis set group => 2
Atom 2C basis set group => 3
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
Gaussian basis set:
# of primitive gaussian shells ... 64
# of primitive gaussian functions ... 96
# of contracted shells ... 24
# of contracted basis functions ... 48
Highest angular momentum ... 2
Maximum contraction depth ... 8
Auxiliary gaussian basis set:
# of primitive gaussian shells ... 54
# of primitive gaussian functions ... 118
# of contracted shells ... 38
# of contracted aux-basis functions ... 94
Highest angular momentum ... 3
Maximum contraction depth ... 3
Ratio of auxiliary to basis functions ... 1.96
Integral package used ... LIBINT
One Electron integrals ... done
Ordering auxiliary basis shells ... done
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
Pre-screening matrix ... done
Shell pair data ...
Ordering of the shell pairs ... done ( 0.000 sec) 300 of 300 pairs
Determination of significant pairs ... done ( 0.000 sec)
Creation of shell pair data ... done ( 0.000 sec)
Storage of shell pair data ... done ( 0.037 sec)
Shell pair data done in ( 0.037 sec)
Computing two index integrals ... done
Cholesky decomposition of the V-matrix ... done
Timings:
Total evaluation time ... 0.253 sec ( 0.004 min)
One electron matrix time ... 0.019 sec ( 0.000 min) = 7.7%
Schwartz matrix evaluation time ... 0.123 sec ( 0.002 min) = 48.7%
Two index repulsion integral time ... 0.032 sec ( 0.001 min) = 12.6%
Cholesky decomposition of V ... 0.013 sec ( 0.000 min) = 5.1%
Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... M062X
Correlation Functional Correlation .... M062X
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.540000
Scaling of DF-GGA-X ScalDFX .... 0.460000
Scaling of DF-GGA-C ScalDFC .... 1.000000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
RI-approximation to the Coulomb term is turned on
Number of auxiliary basis functions .... 94
RIJ-COSX (HFX calculated with COS-X)).... on
General Settings:
Integral files IntName .... qm_mo6zx
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 18
Basis Dimension Dim .... 48
Nuclear Repulsion ENuc .... 40.5361786632 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 frequeny 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
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 ... 1.641e-02
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.008 sec
Total time needed ... 0.009 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) ... 6548 ( 0.0 sec)
# of grid points (after weights+screening) ... 6363 ( 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 0.1 sec
Total number of grid points ... 6363
Total number of batches ... 103
Average number of points per batch ... 61
Average number of grid points per atom ... 1060
Average number of shells per batch ... 22.29 (92.87%)
Average number of basis functions per batch ... 44.08 (91.83%)
Average number of large shells per batch ... 20.51 (92.02%)
Average number of large basis fcns per batch ... 40.30 (91.43%)
Maximum spatial batch extension ... 21.66, 20.39, 25.60 au
Average spatial batch extension ... 5.54, 4.86, 4.86 au
Time for grid setup = 0.141 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 ( 0.1 sec)
promolecular density results
# of electrons = 17.999550825
EX = -14.434405205
EC = -0.575571075
EX+EC = -15.009976280
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 ( 0.4 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-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) ... 2440 ( 0.0 sec)
# of grid points (after weights+screening) ... 2357 ( 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 ... 2357
Total number of batches ... 39
Average number of points per batch ... 60
Average number of grid points per atom ... 393
Average number of shells per batch ... 23.30 (97.08%)
Average number of basis functions per batch ... 46.55 (96.98%)
Average number of large shells per batch ... 21.82 (93.67%)
Average number of large basis fcns per batch ... 43.48 (93.39%)
Maximum spatial batch extension ... 18.03, 15.62, 20.72 au
Average spatial batch extension ... 6.97, 5.91, 6.94 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-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) ... 3180 ( 0.0 sec)
# of grid points (after weights+screening) ... 3068 ( 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 ... 3068
Total number of batches ... 50
Average number of points per batch ... 61
Average number of grid points per atom ... 511
Average number of shells per batch ... 23.20 (96.65%)
Average number of basis functions per batch ... 46.22 (96.28%)
Average number of large shells per batch ... 21.45 (92.48%)
Average number of large basis fcns per batch ... 42.71 (92.41%)
Maximum spatial batch extension ... 19.47, 17.74, 22.67 au
Average spatial batch extension ... 6.34, 5.60, 6.34 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-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) ... 5562 ( 0.0 sec)
# of grid points (after weights+screening) ... 5408 ( 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 ... 5408
Total number of batches ... 87
Average number of points per batch ... 62
Average number of grid points per atom ... 901
Average number of shells per batch ... 22.36 (93.18%)
Average number of basis functions per batch ... 44.36 (92.42%)
Average number of large shells per batch ... 20.90 (93.45%)
Average number of large basis fcns per batch ... 41.22 (92.90%)
Maximum spatial batch extension ... 21.07, 21.17, 24.28 au
Average spatial batch extension ... 5.40, 5.04, 4.82 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 = 0.463 sec
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -115.5792715300 0.000000000000 0.06727076 0.00357422 0.2474615 0.7000
1 -115.6167282107 -0.037456680681 0.04095432 0.00243447 0.1272058 0.7000
***Turning on DIIS***
2 -115.6338451785 -0.017116967817 0.05955968 0.00422257 0.0521012 0.0000
3 -115.6610819730 -0.027236794472 0.03100749 0.00171696 0.0583161 0.0000
4 -115.6657685299 -0.004686556903 0.00492149 0.00030553 0.0061378 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
5 -115.66585563 -0.0000870959 0.000420 0.000420 0.001236 0.000089
*** Restarting incremental Fock matrix formation ***
6 -115.66585482 0.0000008104 0.000106 0.000204 0.000438 0.000036
7 -115.66585497 -0.0000001569 0.000065 0.000042 0.000134 0.000010
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 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-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) ... 26000 ( 0.0 sec)
# of grid points (after weights+screening) ... 25190 ( 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 ... 0.1 sec
Reduced shell lists constructed in 0.3 sec
Total number of grid points ... 25190
Total number of batches ... 397
Average number of points per batch ... 63
Average number of grid points per atom ... 4198
Average number of shells per batch ... 20.58 (85.74%)
Average number of basis functions per batch ... 40.55 (84.47%)
Average number of large shells per batch ... 18.41 (89.47%)
Average number of large basis fcns per batch ... 35.92 (88.60%)
Maximum spatial batch extension ... 17.63, 20.64, 20.64 au
Average spatial batch extension ... 3.28, 3.18, 3.34 au
Final grid set up in 0.6 sec
Final integration ... done ( 0.9 sec)
Change in XC energy ... -0.002487185
Integrated number of electrons ... 18.000019825
Previous integrated no of electrons ... 17.998829152
Old exchange energy = -8.027204352 Eh
New exchange energy = -8.027448770 Eh
Exchange energy change after final integration = -0.000244418 Eh
Total energy after final integration = -115.668586689 Eh
Final COS-X integration done in = 0.797 sec
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -115.66858669 Eh -3147.50226 eV
Components:
Nuclear Repulsion : 40.53617866 Eh 1103.04550 eV
Electronic Energy : -156.20476535 Eh -4250.54776 eV
One Electron Energy: -237.42318418 Eh -6460.61329 eV
Two Electron Energy: 81.21841883 Eh 2210.06553 eV
Virial components:
Potential Energy : -230.70330743 Eh -6277.75615 eV
Kinetic Energy : 115.03472074 Eh 3130.25389 eV
Virial Ratio : 2.00551021
DFT components:
N(Alpha) : 9.000009912602 electrons
N(Beta) : 9.000009912602 electrons
N(Total) : 18.000019825204 electrons
E(XC) : -7.462936732785 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1325e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.9793e-17 Tolerance : 1.0000e-06
Last Orbital Gradient ... 2.9675e-05 Tolerance : 5.0000e-05
Last Orbital Rotation ... 1.6266e-05 Tolerance : 5.0000e-05
**** THE GBW FILE WAS UPDATED (qm_mo6zx.gbw) ****
**** DENSITY FILE WAS UPDATED (qm_mo6zx.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (qm_mo6zx.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -19.618268 -533.8402
1 2.0000 -10.584703 -288.0244
2 2.0000 -1.133147 -30.8345
3 2.0000 -0.769419 -20.9369
4 2.0000 -0.575513 -15.6605
5 2.0000 -0.506864 -13.7925
6 2.0000 -0.492605 -13.4045
7 2.0000 -0.394235 -10.7277
8 2.0000 -0.334280 -9.0962
9 0.0000 0.099933 2.7193
10 0.0000 0.142333 3.8731
11 0.0000 0.183385 4.9902
12 0.0000 0.186299 5.0694
13 0.0000 0.245608 6.6833
14 0.0000 0.498864 13.5748
15 0.0000 0.505858 13.7651
16 0.0000 0.553753 15.0684
17 0.0000 0.639265 17.3953
18 0.0000 0.692608 18.8468
19 0.0000 0.728808 19.8319
20 0.0000 0.734365 19.9831
21 0.0000 0.936675 25.4882
22 0.0000 0.969346 26.3773
23 0.0000 0.997595 27.1459
24 0.0000 1.080887 29.4124
25 0.0000 1.137977 30.9659
26 0.0000 1.257575 34.2204
27 0.0000 1.401700 38.1422
28 0.0000 1.457550 39.6619
29 0.0000 1.471946 40.0537
30 0.0000 1.655177 45.0397
31 0.0000 1.685170 45.8558
32 0.0000 1.703276 46.3485
33 0.0000 1.729889 47.0727
34 0.0000 1.785744 48.5926
35 0.0000 1.917934 52.1896
36 0.0000 2.050243 55.7900
37 0.0000 2.108547 57.3765
38 0.0000 2.121453 57.7277
39 0.0000 2.270515 61.7839
40 0.0000 2.453864 66.7730
41 0.0000 2.455782 66.8252
42 0.0000 2.471415 67.2506
43 0.0000 3.011059 81.9351
44 0.0000 3.095588 84.2352
45 0.0000 3.129567 85.1598
46 0.0000 3.278190 89.2041
47 0.0000 3.737887 101.7131
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.309993
1 H : 0.146561
2 C : 0.075094
3 H : 0.049558
4 H : 0.019390
5 H : 0.019390
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.703911 s : 3.703911
pz : 1.910535 p : 4.592000
px : 1.430223
py : 1.251242
dz2 : 0.002412 d : 0.014083
dxz : 0.001961
dyz : 0.000484
dx2y2 : 0.007296
dxy : 0.001931
1 H s : 0.770626 s : 0.770626
pz : 0.025015 p : 0.082812
px : 0.016862
py : 0.040936
2 C s : 3.040485 s : 3.040485
pz : 1.010445 p : 2.794775
px : 0.756110
py : 1.028220
dz2 : 0.010832 d : 0.089647
dxz : 0.029496
dyz : 0.004788
dx2y2 : 0.025979
dxy : 0.018552
3 H s : 0.923552 s : 0.923552
pz : 0.005841 p : 0.026890
px : 0.002263
py : 0.018785
4 H s : 0.954332 s : 0.954332
pz : 0.014005 p : 0.026278
px : 0.005975
py : 0.006297
5 H s : 0.954332 s : 0.954332
pz : 0.014005 p : 0.026278
px : 0.005975
py : 0.006297
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.045726
1 H : 0.034098
2 C : -0.033906
3 H : 0.027950
4 H : 0.008792
5 H : 0.008792
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.384224 s : 3.384224
pz : 1.840792 p : 4.635508
px : 1.451171
py : 1.343545
dz2 : 0.004125 d : 0.025994
dxz : 0.002830
dyz : 0.000285
dx2y2 : 0.015284
dxy : 0.003470
1 H s : 0.749639 s : 0.749639
pz : 0.066831 p : 0.216264
px : 0.044615
py : 0.104818
2 C s : 2.811491 s : 2.811491
pz : 1.073530 p : 2.976805
px : 0.846203
py : 1.057072
dz2 : 0.034934 d : 0.245610
dxz : 0.086706
dyz : 0.012851
dx2y2 : 0.072942
dxy : 0.038177
3 H s : 0.896549 s : 0.896549
pz : 0.015829 p : 0.075501
px : 0.010383
py : 0.049288
4 H s : 0.914502 s : 0.914502
pz : 0.037637 p : 0.076706
px : 0.020287
py : 0.018783
5 H s : 0.914502 s : 0.914502
pz : 0.037637 p : 0.076706
px : 0.020287
py : 0.018783
*****************************
* 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 8.3100 8.0000 -0.3100 2.0983 2.0983 0.0000
1 H 0.8534 1.0000 0.1466 1.0406 1.0406 0.0000
2 C 5.9249 6.0000 0.0751 4.0232 4.0232 -0.0000
3 H 0.9504 1.0000 0.0496 0.9766 0.9766 -0.0000
4 H 0.9806 1.0000 0.0194 0.9672 0.9672 0.0000
5 H 0.9806 1.0000 0.0194 0.9672 0.9672 -0.0000
Mayer bond orders larger than 0.1
B( 0-O , 1-H ) : 1.0145 B( 0-O , 2-C ) : 1.0676 B( 2-C , 3-H ) : 0.9828
B( 2-C , 4-H ) : 0.9777 B( 2-C , 5-H ) : 0.9777
------------------
HIRSHFELD ANALYSIS
------------------
Total integrated alpha density = 8.999414602
Total integrated beta density = 8.999414602
ATOM CHARGE SPIN
0 O -0.257927 0.000000
1 H 0.162409 0.000000
2 C 0.017367 0.000000
3 H 0.039540 0.000000
4 H 0.019891 0.000000
5 H 0.019891 0.000000
TOTAL 0.001171 0.000000
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 10 sec
Total time .... 10.877 sec
Sum of individual times .... 10.178 sec ( 93.6%)
Fock matrix formation .... 8.452 sec ( 77.7%)
Coulomb formation .... 5.200 sec ( 61.5% of F)
Split-RI-J .... 1.239 sec ( 14.7% of F)
Chain of spheres X .... 4.550 sec ( 53.8% of F)
COS-X 1 center corr. .... 0.000 sec ( 0.0% of F)
XC integration .... 3.193 sec ( 37.8% of F)
Basis function eval. .... 0.578 sec ( 18.1% of XC)
Density eval. .... 0.315 sec ( 9.8% of XC)
XC-Functional eval. .... 0.670 sec ( 21.0% of XC)
XC-Potential eval. .... 0.421 sec ( 13.2% of XC)
Diagonalization .... 0.008 sec ( 0.1%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.088 sec ( 0.8%)
Initial guess .... 0.372 sec ( 3.4%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.025 sec ( 0.2%)
SOSCF solution .... 0.006 sec ( 0.1%)
Grid generation .... 1.227 sec ( 11.3%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -115.668586689033
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... qm_mo6zx.gbw
Electron density file ... qm_mo6zx.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: 1.78046 -0.41188 -0.00000
Nuclear contribution : -2.28128 0.01572 0.00000
-----------------------------------------
Total Dipole Moment : -0.50082 -0.39616 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.63856
Magnitude (Debye) : 1.62310
Timings for individual modules:
Sum of individual times ... 11.596 sec (= 0.193 min)
GTO integral calculation ... 0.292 sec (= 0.005 min) 2.5 %
SCF iterations ... 11.304 sec (= 0.188 min) 97.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 12 seconds 487 msec