/
N4.out
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N4.out
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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://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).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Now building the actual basis set
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = /home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4.inp
| 1> # ================================================================
| 2> # Orca input file for QMC test
| 3> # ================================================================
| 4> ! RHF cc-pVDZ VeryTightSCF
| 5>
| 6> * xyz 0 1
| 7> N 0.5200 0.5300 0.5100
| 8> N -0.5200 -0.5200 0.5200
| 9> N -0.5200 0.5200 -0.5200
| 10> N 0.5200 -0.5200 -0.5200
| 11> *
| 12>
| 13> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 0.520000 0.530000 0.510000
N -0.520000 -0.520000 0.520000
N -0.520000 0.520000 -0.520000
N 0.520000 -0.520000 -0.520000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 0.982657589639051 1.001554850978263 0.963760328299838
1 N 7.0000 0 14.007 -0.982657589639051 -0.982657589639051 0.982657589639051
2 N 7.0000 0 14.007 -0.982657589639051 0.982657589639051 -0.982657589639051
3 N 7.0000 0 14.007 0.982657589639051 -0.982657589639051 -0.982657589639051
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000 0.000 0.000
N 1 0 0 1.477904 0.000 0.000
N 1 2 0 1.463762 59.995 0.000
N 2 1 3 1.470782 59.843 70.788
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000 0.000 0.000
N 1 0 0 2.792834 0.000 0.000
N 1 2 0 2.766110 59.995 0.000
N 2 1 3 2.779375 59.843 70.788
---------------------
BASIS SET INFORMATION
---------------------
There are 1 groups of distinct atoms
Group 1 Type N : 17s4p1d contracted to 3s2p1d pattern {881/31/1}
Atom 0N basis set group => 1
Atom 1N basis set group => 1
Atom 2N basis set group => 1
Atom 3N basis set group => 1
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 88
# of primitive gaussian functions ... 136
# of contracted shell ... 24
# of contracted basis functions ... 56
Highest angular momentum ... 2
Maximum contraction depth ... 8
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-12
Primitive cut-off TCut ... 1.000e-14
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.001 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... /home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 28
Basis Dimension Dim .... 56
Nuclear Repulsion ENuc .... 105.7779399624 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-12 Eh
Primitive CutOff TCut .... 1.000e-14 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-09 Eh
1-El. energy change .... 1.000e-06 Eh
Orbital Gradient TolG .... 2.000e-06
Orbital Rotation angle TolX .... 2.000e-06
DIIS Error TolErr .... 1.000e-08
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.017e-02
Time for diagonalization ... 0.085 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.086 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-12
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 6808 ( 0.0 sec)
# of grid points (after weights+screening) ... 6700 ( 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 ... 6700
Total number of batches ... 107
Average number of points per batch ... 62
Average number of grid points per atom ... 1675
Average number of shells per batch ... 22.19 (92.48%)
Average number of basis functions per batch ... 51.71 (92.34%)
Average number of large shells per batch ... 20.88 (94.08%)
Average number of large basis fcns per batch ... 49.05 (94.84%)
Maximum spatial batch extension ... 20.95, 18.98, 20.95 au
Average spatial batch extension ... 5.07, 4.82, 4.88 au
Time for grid setup = 0.177 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)
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 ( 0.5 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -217.4924963341 0.000000000000 0.01173661 0.00133580 0.0759156 0.7000
1 -217.5047597916 -0.012263457514 0.00875273 0.00109985 0.0553171 0.7000
***Turning on DIIS***
2 -217.5136385603 -0.008878768647 0.02150287 0.00276251 0.0401437 0.0000
3 -217.5384203615 -0.024781801213 0.01388454 0.00068450 0.0042539 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 -217.53935000 -0.0009296356 0.001857 0.001857 0.004165 0.000246
*** Restarting incremental Fock matrix formation ***
5 -217.53570464 0.0036453598 0.000792 0.000933 0.001075 0.000096
6 -217.53571581 -0.0000111771 0.000415 0.000983 0.001005 0.000089
7 -217.53571911 -0.0000032919 0.000077 0.000088 0.000250 0.000013
8 -217.53571920 -0.0000000978 0.000049 0.000042 0.000105 0.000006
9 -217.53571926 -0.0000000517 0.000009 0.000006 0.000007 0.000001
10 -217.53571926 -0.0000000006 0.000003 0.000002 0.000003 0.000000
***Gradient check signals convergence***
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -217.53571926 Eh -5919.44786 eV
Components:
Nuclear Repulsion : 105.77793996 Eh 2878.36408 eV
Electronic Energy : -323.31365922 Eh -8797.81194 eV
One Electron Energy: -504.07842220 Eh -13716.67121 eV
Two Electron Energy: 180.76476298 Eh 4918.85927 eV
Virial components:
Potential Energy : -434.48100122 Eh -11822.82910 eV
Kinetic Energy : 216.94528196 Eh 5903.38124 eV
Virial Ratio : 2.00272160
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.6332e-11 Tolerance : 1.0000e-09
Last MAX-Density change ... 6.6543e-07 Tolerance : 1.0000e-08
Last RMS-Density change ... 5.7639e-08 Tolerance : 1.0000e-09
Last Orbital Gradient ... 4.6251e-07 Tolerance : 2.0000e-06
Last Orbital Rotation ... 3.9251e-07 Tolerance : 2.0000e-06
**** THE GBW FILE WAS UPDATED (/home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4.gbw) ****
**** DENSITY FILE WAS UPDATED (/home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (/home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -15.752140 -428.6375
1 2.0000 -15.751229 -428.6127
2 2.0000 -15.751206 -428.6121
3 2.0000 -15.751190 -428.6117
4 2.0000 -1.664763 -45.3005
5 2.0000 -1.049882 -28.5688
6 2.0000 -1.046457 -28.4756
7 2.0000 -1.043082 -28.3837
8 2.0000 -0.685760 -18.6605
9 2.0000 -0.571335 -15.5468
10 2.0000 -0.570199 -15.5159
11 2.0000 -0.569000 -15.4833
12 2.0000 -0.536731 -14.6052
13 2.0000 -0.531468 -14.4620
14 0.0000 0.194916 5.3039
15 0.0000 0.196956 5.3594
16 0.0000 0.198769 5.4088
17 0.0000 0.272996 7.4286
18 0.0000 0.275948 7.5089
19 0.0000 0.279132 7.5956
20 0.0000 0.809117 22.0172
21 0.0000 0.810057 22.0428
22 0.0000 0.810999 22.0684
23 0.0000 0.876812 23.8593
24 0.0000 0.926257 25.2047
25 0.0000 0.928434 25.2640
26 0.0000 0.958884 26.0926
27 0.0000 0.959654 26.1135
28 0.0000 0.960417 26.1343
29 0.0000 1.068829 29.0843
30 0.0000 1.068972 29.0882
31 0.0000 1.069124 29.0923
32 0.0000 1.107972 30.1495
33 0.0000 1.484420 40.3931
34 0.0000 1.486369 40.4461
35 0.0000 1.488354 40.5002
36 0.0000 1.763814 47.9958
37 0.0000 1.764497 48.0144
38 0.0000 1.765031 48.0289
39 0.0000 1.910209 51.9794
40 0.0000 1.915938 52.1353
41 0.0000 2.325576 63.2821
42 0.0000 2.329428 63.3870
43 0.0000 2.336259 63.5729
44 0.0000 2.338561 63.6355
45 0.0000 2.342398 63.7399
46 0.0000 2.345150 63.8148
47 0.0000 2.493601 67.8543
48 0.0000 2.625132 71.4335
49 0.0000 2.633354 71.6572
50 0.0000 2.960390 80.5563
51 0.0000 2.961599 80.5892
52 0.0000 2.962766 80.6210
53 0.0000 3.178394 86.4885
54 0.0000 3.182305 86.5949
55 0.0000 3.186050 86.6968
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : 0.000009
1 N : -0.001438
2 N : 0.001452
3 N : -0.000023
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.840490 s : 3.840490
pz : 1.027434 p : 3.068885
px : 1.022974
py : 1.018476
dz2 : 0.016525 d : 0.090617
dxz : 0.019184
dyz : 0.019090
dx2y2 : 0.016817
dxy : 0.019001
1 N s : 3.842553 s : 3.842553
pz : 1.028373 p : 3.068971
px : 1.023147
py : 1.017451
dz2 : 0.016597 d : 0.089913
dxz : 0.018948
dyz : 0.018997
dx2y2 : 0.016469
dxy : 0.018902
2 N s : 3.838392 s : 3.838392
pz : 1.028335 p : 3.068813
px : 1.022853
py : 1.017625
dz2 : 0.016801 d : 0.091343
dxz : 0.019281
dyz : 0.019193
dx2y2 : 0.016820
dxy : 0.019249
3 N s : 3.840504 s : 3.840504
pz : 1.028541 p : 3.068897
px : 1.022993
py : 1.017363
dz2 : 0.016586 d : 0.090622
dxz : 0.019042
dyz : 0.019090
dx2y2 : 0.016756
dxy : 0.019147
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.000029
1 N : -0.000745
2 N : 0.000734
3 N : -0.000018
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.498431 s : 3.498431
pz : 1.122005 p : 3.352217
px : 1.117466
py : 1.112746
dz2 : 0.026292 d : 0.149323
dxz : 0.032355
dyz : 0.032074
dx2y2 : 0.026795
dxy : 0.031807
1 N s : 3.501694 s : 3.501694
pz : 1.123157 p : 3.351152
px : 1.116493
py : 1.111503
dz2 : 0.026333 d : 0.147899
dxz : 0.031809
dyz : 0.031907
dx2y2 : 0.026211
dxy : 0.031638
2 N s : 3.495131 s : 3.495131
pz : 1.123171 p : 3.353345
px : 1.118436
py : 1.111738
dz2 : 0.026777 d : 0.150790
dxz : 0.032521
dyz : 0.032265
dx2y2 : 0.026854
dxy : 0.032373
3 N s : 3.498445 s : 3.498445
pz : 1.122260 p : 3.352246
px : 1.117450
py : 1.112535
dz2 : 0.026406 d : 0.149327
dxz : 0.031980
dyz : 0.032074
dx2y2 : 0.026679
dxy : 0.032187
*****************************
* MAYER POPULATION ANALYSIS *
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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 N 7.0000 7.0000 0.0000 2.8412 2.8412 -0.0000
1 N 7.0014 7.0000 -0.0014 2.8410 2.8410 0.0000
2 N 6.9985 7.0000 0.0015 2.8414 2.8414 -0.0000
3 N 7.0000 7.0000 -0.0000 2.8412 2.8412 0.0000
Mayer bond orders larger than 0.1
B( 0-N , 1-N ) : 0.9468 B( 0-N , 2-N ) : 0.9473 B( 0-N , 3-N ) : 0.9470
B( 1-N , 2-N ) : 0.9470 B( 1-N , 3-N ) : 0.9472 B( 2-N , 3-N ) : 0.9470
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TIMINGS
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Total SCF time: 0 days 0 hours 0 min 11 sec
Total time .... 11.516 sec
Sum of individual times .... 12.221 sec (106.1%)
Fock matrix formation .... 11.451 sec ( 99.4%)
Diagonalization .... 0.007 sec ( 0.1%)
Density matrix formation .... 0.001 sec ( 0.0%)
Population analysis .... 0.002 sec ( 0.0%)
Initial guess .... 0.547 sec ( 4.7%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.1%)
SOSCF solution .... 0.026 sec ( 0.2%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -217.535719256336
------------------------- --------------------
***************************************
* ORCA property calculations *
***************************************
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Active property flags
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(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... /home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4.gbw
Electron density file ... /home/vladimir/git/molden2qmc/test/N4/ORCA/RHF/cc-pVDZ_QChem_1/./N4.scfp.tmp
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DIPOLE MOMENT
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X Y Z
Electronic contribution: -0.00005 0.00299 -0.00302
Nuclear contribution : 0.00000 0.00000 0.00000
-----------------------------------------
Total Dipole Moment : -0.00005 0.00299 -0.00302
-----------------------------------------
Magnitude (a.u.) : 0.00425
Magnitude (Debye) : 0.01081
Timings for individual modules:
Sum of individual times ... 23.401 sec (= 0.390 min)
GTO integral calculation ... 5.634 sec (= 0.094 min) 24.1 %
SCF iterations ... 17.767 sec (= 0.296 min) 75.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 28 seconds 998 msec