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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-06-30 08:13:31
- Kalpa
- Member
- Registered: 2022-04-09
- Posts: 12
Problem in verifying calculations in openmolcas
Dear Developers!
I have installed Openmolcas in my system. I have run a couple of calculations from the examples given in the Openmolcas/test/standard/ directory of openmolcas. Now I want to verify whether my calculations are correct or not. Can you please tell me how can I check the output files so as to verify and check the reliability of the software?
I am attaching the very first calculation with this mail. Kindly help me regarding this confusion.
Thanks, regards
Kalpa Dihingia
Last edited by Kalpa (2022-06-30 08:15:53)
Offline
#2 2022-06-30 08:19:45
- Kalpa
- Member
- Registered: 2022-04-09
- Posts: 12
Re: Problem in verifying calculations in openmolcas
I could not attach the files. So I have pasted the input file and the log file from the calculation.
000.input
************************************************************************
* Molecule: H2
* Basis: DZ
* Symmetry: x y z
* SCF: conventional
*
* This is a test to be run during first run to verify
* that seward and scf works at all
*
>export MOLCAS_PRINT=VERBOSE
&GATEWAY
coord
2
angstrom
H 0.350000000 0.000000000 0.000000000
H -0.350000000 0.000000000 0.000000000
basis
h.DZ....
NoCD
&SEWARD
&SCF
Title
H2, DZ Basis set
&RASSCF
Title
H2, DZ Basis set
nActEl
2 0 0
Ras2
1 1 0 0 0 0 0 0
&ALASKA
Show
&SLAPAF
&CASPT2
PROPerties
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-531-ge0632f48
* Linux serrano 3.13.0-162-generic #212-Ubuntu SMP Mon Oct 29 12:08:50 UTC 2018 x86_64 x86_64 x86_64 GNU/Linux
* Mon May 20 16:50:28 2019
*
#>> 1
#> POTNUC="0.755967444147"/12
#>> 2
#> POTNUC="0.755967444147"/12
#> SEWARD_MLTPL1X="0.661404143619"/5
#> SEWARD_KINETIC="1.274940945282"/5
#> SEWARD_ATTRACT="-3.352892434364"/5
#>> 3
#> SCF_ITER="5"/8
#> E_SCF="-1.122765459971"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.291793705303"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.145896852652"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.145896852652"/5
#>> 4
#> RASSCF_ITER="8"/8
#> E_RASSCF="-1.141134852209"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.272253078808"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.136126539404"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.136126539404"/5
#>> 5
#> GRAD="-0.058328849738"/6
#>> 6
#>> 7
#> E_CASPT2="-1.143847618444"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.271607431185"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.135803715592"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.135803715592"/5
>>EOF----------------------------------------------------------------------------------------------------------
000.log
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 22.02
OPENMOLCASO
OPE tag: 323-gb4dcca9b9
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <[url]http://www.gnu.org/licenses/[/url]>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.23 *
* build d53e6f8e18683222a6e02cb84ce98eb3 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: ethene-X9DBL-3F-X9DBL-iF (Linux)
C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)
-------------------------------------------------------------------------
|
| Project: 000
| Submitted from: /home/kalpa/kalpa/openmolcas-test/output/standard/000
| Scratch area: /tmp/000
| Save outputs to: /home/kalpa/kalpa/openmolcas-test/output/standard/000
| Molcas: /root/qm-software/openmolcas/build
|
| Scratch area is empty
|
| MOLCAS_DRIVER = /root/qm-software/openmolcas/build/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /root/qm-software/openmolcas/OpenMolcas
| MOLCAS_STRUCTURE = 0
|
-------------------------------------------------------------------------
++ --------- Input file ---------
>>> EXPORT MOLCAS_PRINT = VERBOSE
&GATEWAY
coord
2
angstrom
H 0.350000000 0.000000000 0.000000000
H -0.350000000 0.000000000 0.000000000
basis
h.DZ....
NoCD
&SEWARD
&SCF
Title
H2, DZ Basis set
&RASSCF
Title
H2, DZ Basis set
nActEl
2 0 0
Ras2
1 1 0 0 0 0 0 0
&ALASKA
Show
&SLAPAF
&CASPT2
PROPerties
-- ----------------------------------
>>> EXPORT MOLCAS_PRINT = VERBOSE
--- Start Module: gateway at Thu Jun 30 11:52:34 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9592
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Found SYMMETRY generators: x y z
Basis Set 1 Label: H.DZ
Basis set is read from library:basis_library
Basis Set Reference(s):
A. Schafer, H. Horn, R. Ahlrichs. J. Chem. Phys. 97 (1992) 2571-2577. doi:10.1063/1.463096
HYDROGEN (4s) -> [2s]
Weights used for alignment and distance
mat. size = 2x 1
1.0078250322300000
1.0078250322300000
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
Character Table for D2h
E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
ag 1 1 1 1 1 1 1 1
b3u 1 -1 1 -1 1 -1 1 -1 x
b2u 1 1 -1 -1 1 1 -1 -1 y
b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
b1u 1 1 1 1 -1 -1 -1 -1 z
b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
au 1 -1 -1 1 -1 1 1 -1 I
--
++ Basis set information:
----------------------
Basis set label: H.AHLRICHS_VDZ....
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 4 2 X
Label Cartesian Coordinates / Bohr
H1 0.6614041436 0.0000000000 0.0000000000
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 0.661404 0.000000 0.000000 0.350000 0.000000 0.000000
2 H1 -0.661404 0.000000 0.000000 -0.350000 0.000000 0.000000
--
++ Isotope specification:
----------------------
Center
Type Z A mass (Da)
--------------------------
1 1 1 1.007825
--
++ Rigid rotor info:
-----------------
Total mass (a) : 2.01565
Center of mass
X Y
0.00000 0.00000 0.00000
Reference system based on center of mass
Coordinates and Masses of Atoms, in au and A
X Y Z Mass
0.66140 0.00000 0.00000 1.00783
-0.66140 0.00000 0.00000 1.00783
The Moment of Inertia Tensor / au
X Y Z
X 0.0000E+00
Y 0.0000E+00 0.1607E+04
Z 0.0000E+00 0.0000E+00 0.1607E+04
The Principal Axes and Moments of Inertia (au)
Eigenvalues : 0.1607E+04 0.1607E+04 0.0000E+00
X' Y' Z'
Eigenvectors:
X 0.0000E+00 0.0000E+00 0.1000E+01
Y 0.1000E+01 0.0000E+00 0.0000E+00
Z 0.0000E+00 0.1000E+01 0.0000E+00
The Rotational Constants
(cm-1) (GHz)
68.272 2046.756
68.272 2046.756
*******************************************
* *
* R I G I D - R O T O R A N A L Y S I S *
* *
*******************************************
j(Max): 5
Rotor Type: Linear Rotor
Asymmetry parameter: -1.000
Prolate = -1
Oblate = 1
Rotational energies / cm-1
E(J= 0) = 0.000
E(J= 1) = 136.545
E(J= 2) = 409.634
E(J= 3) = 819.269
E(J= 4) = 1365.448
E(J= 5) = 2048.172
--
++ Primitive basis info:
---------------------
*****************************************************
******** Primitive Basis Functions (Valence) ********
*****************************************************
Basis set:H.AHLRICHS_VDZ....
Type
s
No. Exponent Contraction Coefficients
1 0.130107010D+02 0.019682 0.000000
2 0.196225720D+01 0.137965 0.000000
3 0.444537960D+00 0.478319 0.000000
4 0.121949620D+00 0.000000 1.000000
Number of primitives 8
Number of basis functions 4
--
++ SO/AO info:
-----------
**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************
Irreducible representation : ag
Basis function(s) of irrep:
Basis Label Type Center Phase
1 H1 1s 1 1 2 1
2 H1 *s 1 1 2 1
Irreducible representation : b3u
Basis function(s) of irrep: x
Basis Label Type Center Phase
3 H1 1s 1 1 2 -1
4 H1 *s 1 1 2 -1
Basis set specifications :
Symmetry species ag b3u b2u b1g b1u b2g b3g au
Basis functions 2 2 0 0 0 0 0 0
--
Nuclear Potential Energy 0.75596744 au
--- Stop Module: gateway at Thu Jun 30 11:52:35 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
--- Start Module: seward at Thu Jun 30 11:52:35 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9595
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Weights used for alignment and distance
mat. size = 2x 1
1.0078250322300000
1.0078250322300000
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around ( 0.0000 0.0000 0.0000 )
Velocity quadrupole around ( 0.0000 0.0000 0.0000 )
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Unitary symmetry adaptation
++ SO/AO info:
-----------
**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************
Irreducible representation : ag
Basis function(s) of irrep:
Basis Label Type Center Phase
1 H1 1s 1 1 2 1
2 H1 *s 1 1 2 1
Irreducible representation : b3u
Basis function(s) of irrep: x
Basis Label Type Center Phase
3 H1 1s 1 1 2 -1
4 H1 *s 1 1 2 -1
Basis set specifications :
Symmetry species ag b3u b2u b1g b1u b2g b3g au
Basis functions 2 2 0 0 0 0 0 0
--
Nuclear Potential Energy 0.75596744 au
Basis set specifications :
Symmetry species ag b3u b2u b1g b1u b2g b3g au
Basis functions 2 2 0 0 0 0 0 0
SEWARD will use a sorting area of 32768 Words(Real*8) in the first phase (= 4 bins).
SEWARD will use a sorting area of 16 Words(Real*8) in the second phase.
Integrals are written in MOLCAS2 format
Packing accuracy = 0.1000E-13
Highest disk address written 2116
Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
Input file to MOLDEN was generated!
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 0.12 . 1260/ 8127 . 8.7/ 59.1 . 0/ 0
2 NQGRID 0.00 . 2/ 0 . 0.0/ 0.0 . 0/ 0
3 ONEINT 1.37 . 62/ 25 . 44.6/ 21.6 . 0/ 0
4 ORDINT 1.03 . 16/ 8 . 2.2/ 2.0 . 0/ 0
5 TEMP01 0.50 . 8/ 4 . 0.5/ 0.5 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 3.01 . 1348/ 8164 . 56.0/ 83.3 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 10.3
2 NQGRID 50.0/ 0.0
3 ONEINT 95.2/ 60.0
4 ORDINT 93.8/ 25.0
5 TEMP01 87.5/ 25.0
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: seward at Thu Jun 30 11:52:36 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: 000.GssOrb 000.guessorb.h5 000.guessorb.molden xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> 000.GssOrb
--- Start Module: scf at Thu Jun 30 11:52:36 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9598
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
Integrals generated by Gateway/Seward, Thu Jun 30 11:52:35 2022
*****************************************************************************************************************************
* *
* H2, DZ Basis set *
* *
*****************************************************************************************************************************
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 H1 0.35000000 0.00000000 0.00000000
2 H1 -0.35000000 0.00000000 0.00000000
-----------------------------------------------------
Nuclear repulsion energy = 0.75596744
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4 5 6 7 8
ag b3u b2u b1g b1u b2g b3g au
Frozen orbitals 0 0 0 0 0 0 0 0
Occupied orbitals 1 0 0 0 0 0 0 0
Secondary orbitals 1 2 0 0 0 0 0 0
Deleted orbitals 0 0 0 0 0 0 0 0
Total number of orbitals 2 2 0 0 0 0 0 0
Number of basis functions 2 2 0 0 0 0 0 0
--
Molecular charge 0.000
++ Optimization specifications:
----------------------------
SCF Algorithm: Conventional
Minimized density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Input vectors read from INPORB
Orbital file label: *Guess orbitals
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -1.109537658 -2.478440003 0.612934901 0.00E+00 0.14E+00* 0.77E-01* 0.84E+00 0.17E+01 None 0.
2 -1.122331943 -2.535635855 0.657336467 -0.13E-01* 0.26E-01* 0.14E-01* 0.19E+00 0.18E+01 EDIIS 0.
3 -1.122749890 -2.544026965 0.665309631 -0.42E-03* 0.14E-04 0.32E-02* 0.43E-02 0.18E+01 c2DIIS 0.
4 -1.122765460 -2.545901433 0.667168529 -0.16E-04* 0.51E-05 0.54E-05 0.31E-11 0.18E+01 QNRc2DIIS 0.
5 -1.122765460 -2.545904585 0.667171681 -0.66E-10 0.12E-05 0.10E-05 0.71E-12 0.18E+01 QNRc2DIIS 0.
Convergence after 5 Macro Iterations
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total SCF energy -1.1227654600
One-electron energy -2.5459045848
Two-electron energy 0.6671716807
Nuclear repulsion energy 0.7559674441
Kinetic energy (interpolated) 1.1300257609
Virial theorem 0.9935751014
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000023996
Max non-diagonal Fock matrix element 0.0000002467
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: SCF orbitals
Molecular orbitals for symmetry species 1: ag
Orbital 1 2
Energy -0.6058 0.4683
Occ. No. 2.0000 0.0000
1 H1 1s 0.5978 -0.9749
2 H1 *s 0.2214 1.0272
Molecular orbitals for symmetry species 2: b3u
Orbital 1
Energy 0.2048
Occ. No. 0.0000
1 H1 1s 0.1880
2 H1 *s 2.9276
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
H1
1s 0.7399
*s 0.2601
Total 1.0000
N-E 0.0000
Total electronic charge= 2.000000
Total charge= 0.000000
Mulliken Bond Order analysis
----------------------------
Only bonds with order larger than 0.500 are printed
Atom A:Gen. Atom B:Gen. Bond Order
H1 :E H1 :x 1.000
--
Expectation values of various operators
++ Molecular properties:
---------------------
0-th cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Total electronic -2.00000000
Total nuclear 2.00000000
Total 0.00000000
1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component X Y Z
Total electronic -0.00000000 -0.00000000 -0.00000000
Total nuclear 0.00000000 0.00000000 0.00000000
Total 0.00000000 0.00000000 0.00000000
----------------------------------------------------------------------------
Total 0.00000000 0.00000000 0.00000000 Debye
2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -2.01787261 -0.00000000 -0.00000000 -1.43475543 -0.00000000 -1.43475543
Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Total -1.14296172 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543
Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -0.58311718 -0.00000000 -0.00000000 0.29155859 -0.00000000 0.29155859
Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544
Total 0.29179371 0.00000000 0.00000000 -0.14589685 0.00000000 -0.14589685
--
++ Statistics and timing
---------------------
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Part of the program CPU fraction
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1) Input processing : 0.02 0.05
2) Wave function optimization : 0.09 0.24
Line Search Iterations (QNR steps) : 0.00 0.00
a ) calculation of the density : 0.00 0.00
b ) contraction with integrals : 0.01 0.03
c ) acceleration of convergence : 0.00 0.00
recursive BFGS (QNR steps) : 0.00 0.00
d ) solution to Roothaan-Hall equations : 0.00 0.00
d') rotate MOs C with U (QNR steps) : 0.00 0.00
U=exp(kap) : 0.00 0.00
e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00
f ) other calculations : 0.00 0.00
3) Final processing (generation of outputs) : 0.17 0.45
T O T A L : 0.38
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
--
Input file to MOLDEN was generated!
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 0.12 . 595/ 7241 . 4.1/ 51.8 . 0/ 0
2 ORDINT 1.03 . 1/ 21 . 0.0/ 5.0 . 0/ 0
3 DNSMAT 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
4 DVXCDR 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
5 TWOHAM 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
6 GRADIENT 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
7 SODGRAD 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
8 SOXVEC 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
9 SODELTA 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
10 SOYVEC 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
11 ONEINT 1.37 . 2/ 157 . 1.4/ 179.8 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 2.52 . 598/ 7419 . 5.5/ 236.6 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 11.9
2 ORDINT 100.0/ 23.8
3 DNSMAT 0.0/ 0.0
4 DVXCDR 0.0/ 0.0
5 TWOHAM 0.0/ 0.0
6 GRADIENT 0.0/ 0.0
7 SODGRAD 0.0/ 0.0
8 SOXVEC 0.0/ 0.0
9 SODELTA 0.0/ 0.0
10 SOYVEC 0.0/ 0.0
11 ONEINT 100.0/ 55.4
- - - - - - - - - - - - - - - - - - - -
--
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 72 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: scf at Thu Jun 30 11:52:37 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: 000.scf.molden 000.ScfOrb 000.scf.h5 xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
*** symbolic link created: INPORB -> 000.ScfOrb
--- Start Module: rasscf at Thu Jun 30 11:52:37 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9601
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Orbital specification was read from input.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: The number of inactive orbitals is zero. Do ###
### you really want this? ###
### ###
### ###
###############################################################################
###############################################################################
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Thu Jun 30 11:52:35 2022
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 H1 0.35000000 0.00000000 0.00000000
2 H1 -0.35000000 0.00000000 0.00000000
-----------------------------------------------------
Nuclear repulsion energy = 0.75596744
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 0
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 0
Number of active orbitals 2
Number of secondary orbitals 2
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4 5 6 7 8
ag b3u b2u b1g b1u b2g b3g au
Frozen orbitals 0 0 0 0 0 0 0 0
Inactive orbitals 0 0 0 0 0 0 0 0
Active orbitals 1 1 0 0 0 0 0 0
RAS1 orbitals 0 0 0 0 0 0 0 0
RAS2 orbitals 1 1 0 0 0 0 0 0
RAS3 orbitals 0 0 0 0 0 0 0 0
Secondary orbitals 1 1 0 0 0 0 0 0
Deleted orbitals 0 0 0 0 0 0 0 0
Number of basis functions 2 2 0 0 0 0 0 0
--
++ CI expansion specifications:
----------------------------
Number of CSFs 2
Number of determinants 2
Number of root(s) required 1
Root chosen for geometry opt. 1
CI root used 1
highest root included in the CI 1
max. size of the explicit Hamiltonian 2
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
Orbitals from runfile: scf orbitals
Detected SCF orbitals
The MO-coefficients are taken from scf orbitals on runfile
Total molecular charge 0.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
1 1 3 1 -1.12538161 0.00E+00 -0.62E+00* 1 2 2 0.75E-02* 0.00 0.00 SX NO 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
2 1 3 1 -1.14032684 -0.15E-01* -0.83E-01 1 2 1 0.11E-01* 0.00 0.00 SX NO 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
3 1 3 1 -1.14099240 -0.67E-03* -0.36E-01 1 2 1 0.37E-02* 0.00 0.00 SX NO 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
4 1 3 1 -1.14110880 -0.12E-03* -0.16E-01 1 2 1 0.13E-02* 0.00 0.00 SX NO 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
5 1 3 1 -1.14113003 -0.21E-04* -0.12E-01 1 2 1 0.51E-03* 0.00 1.76 LS YES 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
6 1 3 1 -1.14113484 -0.48E-05* -0.39E-03 1 2 1 -0.11E-03* 0.00 1.02 QN YES 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
7 1 2 1 -1.14113485 -0.12E-07* -0.22E-04 1 2 1 -0.19E-04 0.00 1.13 QN YES 0:00:00
No rotations active for symmetry= 3
No rotations active for symmetry= 4
No rotations active for symmetry= 5
No rotations active for symmetry= 6
No rotations active for symmetry= 7
No rotations active for symmetry= 8
8 1 2 1 -1.14113485 -0.21E-09 0.13E-05 1 2 1 -0.32E-06 0.00 1.01 QN YES 0:00:00
Convergence after 8 iterations
9 1 2 1 -1.14113485 -0.12E-12 0.13E-05 1 2 1 -0.36E-08 0.00 1.01 QN YES 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -1.141135
conf/sym 1 2 Coeff Weight
1 2 0 0.99445 0.98892
2 0 2 -0.10524 0.01108
Natural orbitals and occupation numbers for root 1
sym 1: 1.977847
sym 2: 0.022153
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 0
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 0
Number of active orbitals 2
Number of secondary orbitals 2
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4 5 6 7 8
ag b3u b2u b1g b1u b2g b3g au
Frozen orbitals 0 0 0 0 0 0 0 0
Inactive orbitals 0 0 0 0 0 0 0 0
Active orbitals 1 1 0 0 0 0 0 0
RAS1 orbitals 0 0 0 0 0 0 0 0
RAS2 orbitals 1 1 0 0 0 0 0 0
RAS3 orbitals 0 0 0 0 0 0 0 0
Secondary orbitals 1 1 0 0 0 0 0 0
Deleted orbitals 0 0 0 0 0 0 0 0
Number of basis functions 2 2 0 0 0 0 0 0
--
++ CI expansion specifications:
----------------------------
Number of CSFs 2
Number of determinants 2
Number of root(s) required 1
CI root used 1
highest root included in the CI 1
Root passed to geometry opt. 1
--
++ Final optimization conditions:
------------------------------
Average CI energy -1.14113485
RASSCF energy for state 1 -1.14113485
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients 0.494E-05
Max non-diagonal density matrix element 0.133E-05
Maximum BLB matrix element -0.359E-08
(orbital pair 1, 2 in symmetry 1)
Norm of electronic gradient 0.394E-08
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -1.14113485
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: ag
Orbital 1
Energy 0.0000
Occ. No. 1.9778
1 H1 1s 0.6049
2 H1 *s 0.2138
Molecular orbitals for symmetry species 2: b3u
Orbital 1
Energy 0.0000
Occ. No. 0.0222
1 H1 1s 1.4965
2 H1 *s 0.3141
--
Von Neumann Entropy (Root 1) = 0.08785
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
H1
1s 0.7520
*s 0.2480
Total 1.0000
N-E -0.0000
Total electronic charge= 2.000000
Total charge= -0.000000
Mulliken Bond Order analysis
----------------------------
Only bonds with order larger than 0.500 are printed
Atom A:Gen. Atom B:Gen. Bond Order
H1 :E H1 :x 0.958
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
0-th cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Total electronic -2.00000000
Total nuclear 2.00000000
Total -0.00000000
1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component X Y Z
Total electronic -0.00000000 -0.00000000 -0.00000000
Total nuclear 0.00000000 0.00000000 0.00000000
Total 0.00000000 0.00000000 0.00000000
----------------------------------------------------------------------------
Total 0.00000000 0.00000000 0.00000000 Debye
2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -2.00613500 -0.00000000 -0.00000000 -1.40347719 -0.00000000 -1.40347719
Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Total -1.13122412 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719
Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -0.60265780 -0.00000000 -0.00000000 0.30132890 -0.00000000 0.30132890
Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544
Total 0.27225308 0.00000000 0.00000000 -0.13612654 0.00000000 -0.13612654
--
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Timings
-------
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
time fraction
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1) Input section : 0.24 0.30
- Input processing : 0.24 0.30
- Create GUGA tables : 0.00 0.00
- Create determinant tables : 0.00 0.00
2) Wave function optimization : 0.28 0.35
- transformation section : 0.00 0.00
. AO=>MO integral transformation : 0.00 0.00
. Fock-matrix generation : 0.00 0.00
- CI optimization : 0.19 0.24
. construct Hdiag : 0.00 0.00
. construct Hsel : 0.00 0.00
. Davidson diagonalization : 0.00 0.00
.. sigma vector generation : 0.00 0.00
|-> aa/bb 1-electron : 0.00 0.00
|-> aa/bb 2-electron : 0.00 0.00
\-> alpha-beta : 0.00 0.00
|-> C prefetch : 0.00 0.00
|-> matrix multiply : 0.00 0.00
\-> S scatter : 0.00 0.00
.. HCSCE : 0.00 0.00
.. page_in/page_out : 0.00 0.00
. density matrix generation : 0.11 0.14
|-> aa/bb 1-electron : 0.00 0.00
|-> aa/bb 2-electron : 0.00 0.00
\-> alpha-beta : 0.00 0.00
- orbital optimization : 0.06 0.08
3) Output section : 0.28 0.35
- Create/update the file RELAX : 0.06 0.07
- Create/update the file RUNFILE : 0.00 0.00
- Create/update the file JOBIPH : 0.22 0.28
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Total : 0.80 0.00
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 0.12 . 868/ 7733 . 6.0/ 56.1 . 0/ 0
2 ONEINT 0.00 . 0/ 176 . 0.0/ 148.7 . 0/ 0
3 ORDINT 0.00 . 0/ 49 . 0.0/ 12.0 . 0/ 0
4 TRAINT 0.00 . 12/ 9 . 0.0/ 0.0 . 0/ 0
5 TEMP01 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
6 TEMP02 0.00 . 29/ 24 . 0.0/ 0.0 . 0/ 0
7 JOBIPH 0.00 . 131/ 56 . 8.5/ 0.1 . 0/ 0
8 CIDIA 0.00 . 460/ 460 . 0.0/ 0.0 . 0/ 0
9 LUCVECT 0.00 . 456/ 456 . 0.0/ 0.0 . 0/ 0
10 HCFILE 0.00 . 456/ 1226 . 0.0/ 0.0 . 0/ 0
11 LUSC1 0.00 . 738/ 1638 . 0.0/ 0.0 . 0/ 0
12 LUSC2 0.00 . 266/ 624 . 0.0/ 0.0 . 0/ 0
13 LUSC3 0.00 . 152/ 152 . 0.0/ 0.0 . 0/ 0
14 LUSC34 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
15 LUSC35 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
16 LUSC36 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
17 LUSC37 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
18 LUSC38 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
19 LUSC39 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
20 LUSC40 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
21 LUMOUT 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 0.13 . 3568/ 12603 . 14.5/ 217.0 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 10.8
2 ONEINT 0.0/ 79.5
3 ORDINT 0.0/ 24.5
4 TRAINT 91.7/ 100.0
5 TEMP01 0.0/ 0.0
6 TEMP02 96.6/ 100.0
7 JOBIPH 92.4/ 100.0
8 CIDIA 2.4/ 2.6
9 LUCVECT 2.4/ 2.6
10 HCFILE 2.4/ 2.8
11 LUSC1 2.4/ 3.2
12 LUSC2 2.3/ 2.9
13 LUSC3 2.0/ 2.6
14 LUSC34 0.0/ 0.0
15 LUSC35 0.0/ 0.0
16 LUSC36 0.0/ 0.0
17 LUSC37 0.0/ 0.0
18 LUSC38 0.0/ 0.0
19 LUSC39 0.0/ 0.0
20 LUSC40 0.0/ 0.0
21 LUMOUT 0.0/ 0.0
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: rasscf at Thu Jun 30 11:52:38 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: 000.rasscf.molden 000.RasOrb 000.RasOrb.1 000.rasscf.h5 000.SpdOrb.1 xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
*** symbolic link created: INPORB -> 000.RasOrb
--- Start Module: alaska at Thu Jun 30 11:52:38 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9604
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Threshold for contributions to the gradient: 0.100E-06
********************************************
* Symmetry Adapted Cartesian Displacements *
********************************************
Irreducible representation : ag
Basis function(s) of irrep:
Basis Label Type Center Phase
1 H1 x 1 1 2 -1
Irreducible representation : b3u
Basis function(s) of irrep: x
Basis Label Type Center Phase
2 H1 x 1 1 2 1
Irreducible representation : b2u
Basis function(s) of irrep: y
Basis Label Type Center Phase
3 H1 y 1 1 2 1
Irreducible representation : b1g
Basis function(s) of irrep: xy, Rz
Basis Label Type Center Phase
4 H1 y 1 1 2 -1
Irreducible representation : b1u
Basis function(s) of irrep: z
Basis Label Type Center Phase
5 H1 z 1 1 2 1
Irreducible representation : b2g
Basis function(s) of irrep: xz, Ry
Basis Label Type Center Phase
6 H1 z 1 1 2 -1
No automatic utilization of translational and rotational invariance of the energy is employed.
**************************************************************************************************************
* *
* The Nuclear Repulsion Contribution *
* *
**************************************************************************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 -5.71486776610364E-01 0.00000000000000E+00 0.00000000000000E+00
H1 5.71486776610364E-01 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
**************************************************************************************************************
* *
* Total Nuclear Contribution *
* *
**************************************************************************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 -5.71486776610364E-01 0.00000000000000E+00 0.00000000000000E+00
H1 5.71486776610364E-01 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
**************************************************************************************************************
* *
* The Renormalization Contribution *
* *
**************************************************************************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 2.14318718399706E-01 0.00000000000000E+00 0.00000000000000E+00
H1 -2.14318718399706E-01 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
**************************************************************************************************************
* *
* The Kinetic Energy Contribution *
* *
**************************************************************************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 -3.56079338033516E-01 0.00000000000000E+00 0.00000000000000E+00
H1 3.56079338033516E-01 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
**************************************************************************************************************
* *
* The Nuclear Attraction Contribution *
* *
**************************************************************************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 1.46916674239416E+00 0.00000000000000E+00 0.00000000000000E+00
H1 -1.46916674239416E+00 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
Conventional ERI gradients!
Wavefunction type: CASSCF
**************************************************************************************************************
* *
* Two-electron Contribution *
* *
**************************************************************************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 -3.85610759088339E-01 0.00000000000000E+00 0.00000000000000E+00
H1 3.85610759088339E-01 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: ag
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
H1 -5.83288497377642E-02 0.00000000000000E+00 0.00000000000000E+00
H1 5.83288497377642E-02 0.00000000000000E+00 0.00000000000000E+00
------------------------------------------------------------------------------------------
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 0.13 . 77/ 2594 . 0.5/ 18.6 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 0.13 . 77/ 2594 . 0.5/ 18.6 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 11.6
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: alaska at Thu Jun 30 11:52:38 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
*** symbolic link created: INPORB -> 000.RasOrb
--- Start Module: slapaf at Thu Jun 30 11:52:38 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9607
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Slapaf input parameters:
------------------------
Maximum number of iterations: 2000
Convergence test a la Schlegel.
Convergence criterion on gradient/para.<=: 3.0E-04
Convergence criterion on step/parameter<=: 3.0E-04
Convergence criterion on energy change <=: 0.0E+00
Parameters for step-restricted optimization
Maximum step length (initial seed): 3.00E-01
-RFO activated with parameters:
Maximum number of data points used in RFO: 5
Line search is performed
-Optimization for minimum.
Optimization method: RS-RFO.
-Initial Hessian guessed by Hessian Model Function (HMF).
HMF augmented with weak interactions.
-Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
Maximum number of points in Hessian update: 5
-Relaxation will be done on non-redundant internal coordinates, based on
force constant weighted redundant internal coordinates.
Header from ONEINT:
*************
* *
* *
* *
* *
*************
Symmetry Distinct Nuclear Coordinates / bohr
ATOM X Y Z
H1 0.6614041436 0.0000000000 0.0000000000
--
++ Internal coordinate section
********************************************************************************
Auto-Defined Internal coordinates
--------------------------------------------------------------------------------
Primitive Internal Coordinates:
b001 = Bond H1 H1(X)
Internal Coordinates:
q001 = 1.00000000 b001
********************************************************************************
--
Number of redundant coordinates: 1
******************************************
* Statistics of the internal coordinates *
******************************************
Translations and Rotations: 0
Bonds : 1
Angles : 0
Torsions : 0
Out-of-plane angles : 0
****************************
* Value of internal forces *
----------------------------
nrc001 0.05833
-- First iteration no line search
New Cartesian coordinates were found in 2 Newton-Raphson iterations.
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -1.14113485 0.00000000 0.082489 0.058329 nrc001 0.118829 nrc001 -1.14460044 RS-RFO None 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 5.9415E-02 1.2000E-03 No + 8.2489E-02 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 5.9415E-02 1.8000E-03 No + 5.8329E-02 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
H1 0.720819 0.000000 0.000000
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
H1 0.381441 0.000000 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 H1
1 H1 0.000000
2 H1 1.441638 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 H1
1 H1 0.000000
2 H1 0.762882 0.000000
--
--- Stop Module: slapaf at Thu Jun 30 11:52:39 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: 000.geo.molden 000.slapaf.h5 000.structure 000.Opt.xyz xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
*** symbolic link created: INPORB -> 000.RasOrb
--- Start Module: caspt2 at Thu Jun 30 11:52:39 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&CASPT2
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 9610
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Thu Jun 30 11:52:35 2022
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 H1 0.35000000 0.00000000 0.00000000
2 H1 -0.35000000 0.00000000 0.00000000
-----------------------------------------------------
Nuclear repulsion energy = 0.75596744
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 0
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 0
Number of active orbitals 2
Number of secondary orbitals 2
Spin quantum number 0.0
State symmetry 1
Number of CSFs 2
Number of root(s) available 1
Root passed to geometry opt. 1
A file JOBMIX will be created
This is a CASSCF or RASSCF reference function
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4 5 6 7 8
ag b3u b2u b1g b1u b2g b3g au
Frozen orbitals 0 0 0 0 0 0 0 0
Inactive orbitals 0 0 0 0 0 0 0 0
Active orbitals 1 1 0 0 0 0 0 0
Secondary orbitals 1 1 0 0 0 0 0 0
Deleted orbitals 0 0 0 0 0 0 0 0
Number of basis functions 2 2 0 0 0 0 0 0
--
++ CASPT2 specifications:
----------------------
Type of calculation SS-CASPT2
Fock operator state-specific
IPEA shift 0.25
Real shift 0.00
Imaginary shift 0.00
The input orbitals will be transformed to quasi-canonical
--
--------------------------------------------------------------------------------
Estimated memory requirements:
POLY3 : 250056
RHS: 250026
SIGMA : 250016
PRPCTL: 250448
Available workspace: 230392763
Heff[1] in the original model space basis:
1
1 -1.14113485
++ CASPT2 computation for group 1
********************************************************************************
Multi-State initialization phase begins for group 1
--------------------------------------------------------------------------------
TRAONE OrdInt status: non-squared
Fock matrix couplings
---------------------
| 1 >
< 1 | -1.16815566
The internal wave function representation has been changed to use quasi-canonical orbitals:
those which diagonalize the Fock matrix within inactive-inactive,
active-active and virtual-virtual submatrices.
++ Molecular orbitals:
-------------------
Title: Quasi-canonical orbitals
Molecular orbitals for symmetry species 1: ag
Orbital 1 2
Energy -0.5981 0.4696
1 H1 1s 0.6049 -0.9704
2 H1 *s 0.2138 1.0288
Molecular orbitals for symmetry species 2: b3u
Orbital 1 2
Energy 0.6711 0.6155
1 H1 1s 1.4965 -1.1430
2 H1 *s 0.3141 3.7156
--
********************************************************************************
Compute H0 matrices for state 1
--------------------------------------------------------------------------------
With new orbitals, the CI array is:
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
Conf SGUGA info Occupation Coefficient Weight
1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924
2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076
Constructing G3/F3
memory avail: 1.843135832 GB
memory used: 0.000000112 GB
Sym: 1, #Tasks: 3
Sym: 2, #Tasks: 2
Sym: 3, #Tasks: 0
Sym: 4, #Tasks: 0
Sym: 5, #Tasks: 0
Sym: 6, #Tasks: 0
Sym: 7, #Tasks: 0
Sym: 8, #Tasks: 0
--------------------------------------------------------------------------------
H0 matrices have been computed.
********************************************************************************
CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
Computing the S/B matrices
--------------------------
Construct S matrices
Construct B matrices
Find transformation matrices to eigenbasis of block-diagonal part of H0.
Eliminate linear dependency. Thresholds for:
Initial squared norm : 0.1000E-09
Eigenvalue of scaled S: 0.1000E-07
Condition numbers are computed after diagonal scaling and after removal of
linear dependency. Resulting sizes, condition numbers, and times:
CASE(SYM) NASUP NISUP NINDEP COND NR CPU (s)
VJTU (1) 4 0 0 0.0 0
VJTU (2) 4 0 0 0.0 0
VJTU (3) 0 0 0 0.0 0
VJTU (4) 0 0 0 0.0 0
VJTU (5) 0 0 0 0.0 0
VJTU (6) 0 0 0 0.0 0
VJTU (7) 0 0 0 0.0 0
VJTU (8) 0 0 0 0.0 0
VJTIP (1) 2 0 0 0.0 0
VJTIP (2) 1 0 0 0.0 0
VJTIP (3) 0 0 0 0.0 0
VJTIP (4) 0 0 0 0.0 0
VJTIP (5) 0 0 0 0.0 0
VJTIP (6) 0 0 0 0.0 0
VJTIP (7) 0 0 0 0.0 0
VJTIP (8) 0 0 0 0.0 0
VJTIM (1) 0 0 0 0.0 0
VJTIM (2) 1 0 0 0.0 0
VJTIM (3) 0 0 0 0.0 0
VJTIM (4) 0 0 0 0.0 0
VJTIM (5) 0 0 0 0.0 0
VJTIM (6) 0 0 0 0.0 0
VJTIM (7) 0 0 0 0.0 0
VJTIM (8) 0 0 0 0.0 0
ATVX (1) 4 1 1 0.0 0
ATVX (2) 4 1 1 0.0 0
ATVX (3) 0 0 0 0.0 0
ATVX (4) 0 0 0 0.0 0
ATVX (5) 0 0 0 0.0 0
ATVX (6) 0 0 0 0.0 0
ATVX (7) 0 0 0 0.0 0
ATVX (8) 0 0 0 0.0 0
AIVX (1) 4 0 0 0.0 0
AIVX (2) 4 0 0 0.0 0
AIVX (3) 0 0 0 0.0 0
AIVX (4) 0 0 0 0.0 0
AIVX (5) 0 0 0 0.0 0
AIVX (6) 0 0 0 0.0 0
AIVX (7) 0 0 0 0.0 0
AIVX (8) 0 0 0 0.0 0
VJAIP (1) 1 0 0 0.0 0
VJAIP (2) 1 0 0 0.0 0
VJAIP (3) 0 0 0 0.0 0
VJAIP (4) 0 0 0 0.0 0
VJAIP (5) 0 0 0 0.0 0
VJAIP (6) 0 0 0 0.0 0
VJAIP (7) 0 0 0 0.0 0
VJAIP (8) 0 0 0 0.0 0
VJAIM (1) 1 0 0 0.0 0
VJAIM (2) 1 0 0 0.0 0
VJAIM (3) 0 0 0 0.0 0
VJAIM (4) 0 0 0 0.0 0
VJAIM (5) 0 0 0 0.0 0
VJAIM (6) 0 0 0 0.0 0
VJAIM (7) 0 0 0 0.0 0
VJAIM (8) 0 0 0 0.0 0
BVATP (1) 2 2 1 0.0 0
BVATP (2) 1 1 0 0.0 0
BVATP (3) 0 0 0 0.0 0
BVATP (4) 0 0 0 0.0 0
BVATP (5) 0 0 0 0.0 0
BVATP (6) 0 0 0 0.0 0
BVATP (7) 0 0 0 0.0 0
BVATP (8) 0 0 0 0.0 0
BVATM (1) 0 0 0 0.0 0
BVATM (2) 1 1 0 0.0 0
BVATM (3) 0 0 0 0.0 0
BVATM (4) 0 0 0 0.0 0
BVATM (5) 0 0 0 0.0 0
BVATM (6) 0 0 0 0.0 0
BVATM (7) 0 0 0 0.0 0
BVATM (8) 0 0 0 0.0 0
BJATP (1) 1 0 0 0.0 0
BJATP (2) 1 0 0 0.0 0
BJATP (3) 0 0 0 0.0 0
BJATP (4) 0 0 0 0.0 0
BJATP (5) 0 0 0 0.0 0
BJATP (6) 0 0 0 0.0 0
BJATP (7) 0 0 0 0.0 0
BJATP (8) 0 0 0 0.0 0
BJATM (1) 1 0 0 0.0 0
BJATM (2) 1 0 0 0.0 0
BJATM (3) 0 0 0 0.0 0
BJATM (4) 0 0 0 0.0 0
BJATM (5) 0 0 0 0.0 0
BJATM (6) 0 0 0 0.0 0
BJATM (7) 0 0 0 0.0 0
BJATM (8) 0 0 0 0.0 0
Total nr of CASPT2 parameters:
Before reduction: 14
After reduction: 4
Computing the right-hand side (RHS) elements
--------------------------------------------
Using conventional MKRHS algorithm
The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM
-----------------------------------------------------------------------------------------------------------------------------
1 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.002704 0.000000 0.000000 -0.002704 0.001083
2 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.002713 0.000000 0.000000 -0.002713 0.000022
-----------------------------------------------------------------------------------------------------------------------------
FINAL CASPT2 RESULT:
Correlation energy /Case, /Symm, and sums:
VJTU 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
ATVX 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
AIVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
VJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
VJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
BVATP -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277
BVATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
BJATP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
BJATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Summed: -0.00271277 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277
Reference energy: -1.1411348522
E2 (Non-variational): -0.0027127728
E2 (Variational): -0.0027127662
Total energy: -1.1438476184
Residual norm: 0.0000001943
Reference weight: 0.99879
Contributions to the CASPT2 correlation energy
Active & Virtual Only: -0.0027127728
One Inactive Excited: 0.0000000000
Two Inactive Excited: 0.0000000000
++ Denominators, etc.
--------------------------------------------------------------------------------------------------------------
Report on small energy denominators, large coefficients, and large energy contributions.
The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions
and makes H0 diagonal within type.
DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation.
RHS VALUE : Right-Hand Side of CASPT2 Eqs.
COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function.
Thresholds used:
Denominators: 0.3000
Coefficients: 0.0250
Energy contributions: 0.0050
CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION
BVATP 1 Mu1.0001 Se1.002 Se1.002 2.23232697 -0.07576923 0.03394328 -0.00257186
--
********************************************************************************
CASPT2 PROPERTY SECTION
--------------------------------------------------------------------------------
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Computing approximated density. ###
### ###
### ###
###############################################################################
###############################################################################
The active/active submatrices of the density
matrix is roughly approximated only.
* TypeIndex information is IGNORED *
Input file to MOLDEN was generated!
The CASPT2 orbitals are computed as natural orbitals of a density matrix
defined as:
D = (D0 + D1 + D2)/<PSI|PSI>
where D0..D2 are zeroth..2nd order contributions
and |PSI> is the total wave function.
A new RasOrb file named PT2ORB is prepared.
++ Molecular orbitals:
-------------------
Title: Output orbitals from CASPT2
Molecular orbitals for symmetry species 1: ag
Orbital 1 2
Occ. No. 1.9755 0.0023
1 H1 1s 0.6051 -0.9703
2 H1 *s 0.2136 1.0288
Molecular orbitals for symmetry species 2: b3u
Orbital 1
Occ. No. 0.0221
1 H1 1s 1.4810
2 H1 *s 0.3641
--
Mulliken population Analysis:
-----------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
H1
1s 0.7516
*s 0.2484
Total 1.0000
N-E -0.0000
Total electronic charge= 2.000000
Total charge= -0.000000
Mulliken Bond Order analysis
----------------------------
Only bonds with order larger than 0.500 are printed
Atom A:Gen. Atom B:Gen. Bond Order
H1 :E H1 :x 0.955
--
Expectation values of various properties:
-----------------------------------------
++ Molecular properties:
---------------------
0-th cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Total electronic -2.00000000
Total nuclear 2.00000000
Total -0.00000000
1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component X Y Z
Total electronic -0.00000000 -0.00000000 -0.00000000
Total nuclear 0.00000000 0.00000000 0.00000000
Total 0.00000000 0.00000000 0.00000000
----------------------------------------------------------------------------
Total 0.00000000 0.00000000 0.00000000 Debye
2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -2.01126714 -0.00000000 -0.00000000 -1.40796369 -0.00000000 -1.40796369
Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Total -1.13635626 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369
Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -0.60330345 -0.00000000 -0.00000000 0.30165173 -0.00000000 0.30165173
Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544
Total 0.27160743 0.00000000 0.00000000 -0.13580372 0.00000000 -0.13580372
--
CASPT2 TIMING INFO FOR STATE 1
cpu time (s) wall time (s)
------------- -------------
Group initialization 0.00 0.01
- Fock matrix build 0.00 0.01
- integral transforms 0.00 0.00
State initialization 0.00 0.00
- density matrices 0.00 0.00
CASPT2 equations 0.01 0.02
- H0 S/B matrices 0.00 0.00
- H0 S/B diag 0.00 0.01
- H0 NA diag 0.00 0.00
- RHS construction 0.00 0.00
- PCG solver 0.01 0.01
- scaling 0.00 0.00
- lin. comb. 0.01 0.01
- inner products 0.00 0.00
- basis transforms 0.00 0.00
- sigma routines 0.00 0.00
- array collection 0.00 0.00
Properties 0.22 0.25
Gradient/MS coupling 0.00 0.00
Total time 0.23 0.28
--
Total CASPT2 energies:
:: CASPT2 Root 1 Total energy: -1.14384762
Relative CASPT2 energies:
Root (a.u.) (eV) (cm^-1) (kJ/mol)
1 0.00000000 0.00 0.0 0.00
A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 0.64 . 98/ 4242 . 0.7/ 30.0 . 0/ 0
2 LUSOLV 0.00 . 4/ 5 . 0.0/ 0.0 . 0/ 0
3 LUSBT 0.00 . 22/ 190 . 0.0/ 0.0 . 0/ 0
4 LUHLF1 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
5 LUHLF2 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
6 LUHLF3 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
7 DRARR 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
8 DRARRT 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
9 RHS_01 0.00 . 3/ 15 . 0.0/ 0.0 . 0/ 0
10 RHS_02 0.00 . 44/ 89 . 0.0/ 0.0 . 0/ 0
11 RHS_03 0.00 . 28/ 56 . 0.0/ 0.0 . 0/ 0
12 RHS_04 0.00 . 47/ 93 . 0.0/ 0.0 . 0/ 0
13 RHS_05 0.00 . 75/ 71 . 0.0/ 0.0 . 0/ 0
14 RHS_06 0.00 . 3/ 3 . 0.0/ 0.0 . 0/ 0
15 H0T_01 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
16 H0T_02 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
17 H0T_03 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
18 H0T_04 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
19 LUDMAT 0.00 . 7/ 7 . 0.0/ 0.0 . 0/ 0
20 LUCIEX 0.00 . 2/ 6 . 0.0/ 0.0 . 0/ 0
21 MOLONE 0.00 . 5/ 2 . 0.0/ 0.0 . 0/ 0
22 MOLINT 0.03 . 26/ 25 . 0.1/ 0.0 . 0/ 0
23 ORDINT 1.03 . 1/ 11 . 0.0/ 2.5 . 0/ 0
24 JOBIPH 1.09 . 0/ 35 . 0.0/ 1.1 . 0/ 0
25 ONEINT 1.37 . 0/ 118 . 0.0/ 143.3 . 0/ 0
26 JOBMIX 1.09 . 31/ 0 . 1.1/ 0.0 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 5.25 . 396/ 4968 . 1.9/ 176.9 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 12.9
2 LUSOLV 75.0/ 100.0
3 LUSBT 90.9/ 83.2
4 LUHLF1 0.0/ 0.0
5 LUHLF2 0.0/ 0.0
6 LUHLF3 0.0/ 0.0
7 DRARR 0.0/ 0.0
8 DRARRT 0.0/ 0.0
9 RHS_01 66.7/ 100.0
10 RHS_02 79.5/ 84.3
11 RHS_03 89.3/ 92.9
12 RHS_04 76.6/ 87.1
13 RHS_05 82.7/ 77.5
14 RHS_06 0.0/ 33.3
15 H0T_01 0.0/ 0.0
16 H0T_02 0.0/ 0.0
17 H0T_03 0.0/ 0.0
18 H0T_04 0.0/ 0.0
19 LUDMAT 14.3/ 28.6
20 LUCIEX 0.0/ 100.0
21 MOLONE 40.0/ 100.0
22 MOLINT 11.5/ 92.0
23 ORDINT 100.0/ 36.4
24 JOBIPH 0.0/ 94.3
25 ONEINT 0.0/ 53.4
26 JOBMIX 96.8/ 0.0
- - - - - - - - - - - - - - - - - - - -
--
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 56 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: caspt2 at Thu Jun 30 11:52:39 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: 000.caspt2.molden 000.Pt2Orb xmldump
saved to directory /home/kalpa/kalpa/openmolcas-test/output/standard/000
.##################.
.# Happy landing! #.
.##################.
Timing: Wall=4.78 User=2.71 System=0.55Offline
#3 2022-06-30 08:30:44
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problem in verifying calculations in openmolcas
Run "pymolcas verify"
Offline
#4 2022-07-02 09:02:14
- Kalpa
- Member
- Registered: 2022-04-09
- Posts: 12
Re: Problem in verifying calculations in openmolcas
Dear Sir, Thanks for your response. I did this step (pymolcas verify) and successfully completed and did a couple of calculations also. But I need the examples(both input and output) to cross-check whether my calculations are running correctly or not.
Offline
#5 2022-07-04 08:32:22
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problem in verifying calculations in openmolcas
"pymolcas verify" is supposed to do the cross-check for you, if it ran successfully, you can be reasonably sure your installation is correct. If it said something like "no tests to run", you probably haven't installed the tetst, set INSTALL_TESTS=ON in the cmake command, or run "pymolcas verify" from the build directory (not the install directory).
Offline
#6 2022-07-05 07:54:50
- Kalpa
- Member
- Registered: 2022-04-09
- Posts: 12
Re: Problem in verifying calculations in openmolcas
Okay, sir!
Thank you so much for your kind help and response 
Offline
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