loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/CO/DZ-FC/co_co-30.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

4621 lines
171 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:40:49 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.28594782 Isotope 1
6 : 0.00000000 0.00000000 -1.71405218 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.279406 0.000000 1.000000 0.000000
IC 17.279406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 29247.48 MHz ( 0.975591 cm-1)
@ Nuclear repulsion energy : 16.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00326952 0.00831030 0.02772016
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681852 -11.339772 -1.395551 -0.804454 -0.522498
-0.260772
Huckel EWMO eigenvalues for symmetry : 2
-0.653420 -0.369680
Huckel EWMO eigenvalues for symmetry : 3
-0.653420 -0.369680
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:49 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.285762703 1.86D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.998275
@ MULPOP C 0.85; O -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.299753796 2.00D+00 -1.40D-02 5 1 1 0
Virial theorem: -V/T = 2.022634
@ MULPOP C -0.30; O 0.30;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.495190289 2.46D-01 -1.95D-01 5 1 1 0
Virial theorem: -V/T = 2.010754
@ MULPOP C 0.28; O -0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.501345497 8.92D-02 -6.16D-03 5 1 1 0
Virial theorem: -V/T = 2.009510
@ MULPOP C 0.41; O -0.41;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.503042911 5.13D-02 -1.70D-03 5 1 1 0
Virial theorem: -V/T = 2.009483
@ MULPOP C 0.42; O -0.42;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.504229885 1.83D-02 -1.19D-03 5 1 1 0
Virial theorem: -V/T = 2.009392
@ MULPOP C 0.42; O -0.42;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.504408830 2.17D-03 -1.79D-04 5 1 1 0
Virial theorem: -V/T = 2.009267
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.504410223 4.62D-04 -1.39D-06 5 1 1 0
Virial theorem: -V/T = 2.009258
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.504410257 1.06D-04 -3.32D-08 5 1 1 0
Virial theorem: -V/T = 2.009255
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.504410257 8.68D-06 -7.21D-10 5 1 1 0
Virial theorem: -V/T = 2.009254
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.504410257 2.57D-06 -7.28D-12 5 1 1 0
Virial theorem: -V/T = 2.009254
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.504410257 5.79D-07 -1.02D-12 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.504410257262 5.79D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.64546494 -11.51406093 -1.27787897 -0.79717782 -0.52378162
0.24105709 0.59576672 0.61993002 1.19503505 1.31555178
1.67515438 1.85054339 2.50154966 2.95773029 3.48436176
5.83400948
2 B1 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226
3.09137095
3 B2 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226
3.09137095
4 A2 1.31555178 2.95773029
E(LUMO) : 0.01194667 au (symmetry 2)
- E(HOMO) : -0.49097623 au (symmetry 3)
------------------------------------------
gap : 0.50292290 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.036 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.504410257262
@ Nuclear repulsion: 16.000000000000
@ Electronic energy: -128.504410257262
@ Final gradient norm: 0.000000579328
Date and time (Linux) : Wed Oct 9 14:40:49 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0000 0.9997 -0.0015 0.0232 0.0003 -0.0006 -0.4993
2 C :s 0.0001 -0.0005 0.2791 0.9940 0.2834 0.3522 -2.1072
3 C :s 0.0011 0.0028 -0.0739 -0.1488 0.1259 0.3767 2.9008
4 C :pz 0.0004 0.0022 0.1542 -0.0336 -0.7084 0.6060 0.8830
5 C :pz 0.0006 -0.0013 -0.0468 -0.0250 0.1106 0.6489 -0.9594
6 C :dxx -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358
7 C :dyy -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358
8 C :dzz 0.0000 -0.0003 0.0163 0.0091 -0.0309 -0.0176 -0.1812
9 O :s 1.0003 0.0001 -0.0043 -0.0029 -0.0003 0.0271 -0.0374
10 O :s 0.0022 0.0006 0.8959 -0.3652 0.1414 -0.2366 -0.2029
11 O :s -0.0010 -0.0005 -0.0127 -0.0561 0.0754 -0.6155 0.1928
12 O :pz -0.0016 -0.0004 -0.0749 -0.3181 0.6100 0.5887 0.1172
13 O :pz 0.0018 0.0006 0.0042 0.0154 0.0172 0.3936 -0.0242
14 O :dxx -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119
15 O :dyy -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119
16 O :dzz -0.0007 -0.0001 0.0043 0.0107 -0.0130 0.0109 -0.0072
Orbital 8 9 10 11 12 13 14
1 C :s 0.4035 -0.0559 0.0000 -0.0405 0.2400 0.1850 -0.0000
2 C :s 1.7052 -0.1984 0.0000 0.0348 0.9405 2.6078 -0.0000
3 C :s -2.5350 -0.0813 -0.0000 -0.0418 -2.0681 0.2931 0.0000
4 C :pz 1.1510 -0.3233 0.0000 -0.3428 -0.2431 0.0585 -0.0000
5 C :pz -1.8125 0.0281 -0.0000 0.1101 -1.0991 0.1647 0.0000
6 C :dxx 0.1009 0.0909 -0.4992 -0.2909 0.2332 -0.7677 -0.0308
7 C :dyy 0.1009 0.0909 0.4992 -0.2909 0.2332 -0.7677 0.0308
8 C :dzz 0.0705 -0.2832 -0.0000 0.2832 -0.5545 -0.7005 0.0000
9 O :s -0.0410 0.1947 -0.0000 -0.3260 -0.6427 0.1384 -0.0000
10 O :s -0.0452 0.9801 -0.0000 -1.4291 -2.3938 0.6236 -0.0000
11 O :s 0.8710 -0.9543 -0.0000 1.7994 4.4425 -0.9427 0.0000
12 O :pz 0.3648 1.0295 -0.0000 0.9683 0.0001 -0.2336 0.0000
13 O :pz -0.4863 -1.6308 0.0000 -1.1610 -1.1037 0.2631 -0.0000
14 O :dxx -0.0253 0.0668 -0.0175 -0.0648 -0.0906 0.0455 0.4999
15 O :dyy -0.0253 0.0668 0.0175 -0.0648 -0.0906 0.0455 -0.4999
16 O :dzz 0.0256 0.0367 0.0000 -0.0937 -0.2421 -0.0515 -0.0000
Orbital 15
1 C :s 0.0726
2 C :s 0.6319
3 C :s -0.5118
4 C :pz -0.5442
5 C :pz -0.2365
6 C :dxx -0.0675
7 C :dyy -0.0675
8 C :dzz -0.5600
9 O :s -0.2701
10 O :s -1.0142
11 O :s 1.7930
12 O :pz 0.0704
13 O :pz -0.7856
14 O :dxx -0.3196
15 O :dyy -0.3196
16 O :dzz 0.6048
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246
2 C :px -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139
3 C :dxz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089
4 O :px -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958
5 O :px -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083
6 O :dxz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246
2 C :py -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139
3 C :dyz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089
4 O :py -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958
5 O :py -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083
6 O :dyz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9985 -0.0615
2 O :dxy -0.0351 0.9997
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:40:49 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6455
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5141
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.8740445640640644
Iter. 1: Coupled cluster CC2 energy : -112.8643333914436084
Iter. 2: Coupled cluster CC2 energy : -112.9049207505857595
Iter. 3: Coupled cluster CC2 energy : -112.9562536699705930
Iter. 4: Coupled cluster CC2 energy : -112.9504745479503640
Iter. 5: Coupled cluster CC2 energy : -112.9492613911066599
Iter. 6: Coupled cluster CC2 energy : -112.9502247403400048
Iter. 7: Coupled cluster CC2 energy : -112.9503815248171321
Iter. 8: Coupled cluster CC2 energy : -112.9502741320986559
Iter. 9: Coupled cluster CC2 energy : -112.9502879521190835
Iter. 10: Coupled cluster CC2 energy : -112.9502831107942171
Iter. 11: Coupled cluster CC2 energy : -112.9502886205965950
Iter. 12: Coupled cluster CC2 energy : -112.9502891995441303
Iter. 13: Coupled cluster CC2 energy : -112.9502896997488364
Iter. 14: Coupled cluster CC2 energy : -112.9502900734674711
Iter. 15: Coupled cluster CC2 energy : -112.9502901686563376
Iter. 16: Coupled cluster CC2 energy : -112.9502902005479683
Iter. 17: Coupled cluster CC2 energy : -112.9502901958732650
CC2 energy converged to within 0.10D-07 is -112.950290195873
Final 2-norm of the CC vector function: 4.54350928D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5044102573
Total MP2 energy: -112.8740445641
Total CC2 energy: -112.9502901959
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2116779218 5.7600492588
2 0.2389806548 6.5029944162
3 0.4857975167 13.2192228751
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.738612274073986
@@ 1 2 -112.711309541084717
@@ 1 3 -112.464492679174441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9123 %
Double Excitation Contribution : 8.0877 %
||T1||/||T2|| : 3.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.672382 |
| 3 3 | 1 1 | 39 | | -0.672382 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063520 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.063520 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.145788 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.060375 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.145788 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.060375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191742
Printed all double excitations greater than 0.056878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7691 %
Double Excitation Contribution : 14.2309 %
||T1||/||T2|| : 2.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.274605 |
| 2 2 | 1 1 | 34 | | 0.613386 |
| 3 3 | 1 1 | 39 | | 0.613386 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.144770 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.241869 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.144770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.185223
Printed all double excitations greater than 0.075448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2856 %
Double Excitation Contribution : 9.7144 %
||T1||/||T2|| : 3.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.250528 |
| 1 1 | 1 3 | 23 | | 0.867340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.106383 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.133629 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.133629 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.065759 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.110178 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062336
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1443624239 3.9283013825
2 0.1742393732 4.7412945281
3 0.3522372761 9.5848638528
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.805927771962857
@@ 1 2 -112.776050822693506
@@ 1 3 -112.598052919781352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8470 %
Double Excitation Contribution (+/-): 1.5228 % / 0.6302 %
||T1||/||T2|| : 6.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691107 |
| 3 3 | 1 1 | 39 | | 0.691107 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.030196 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.030196 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.100706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3893 %
Double Excitation Contribution (+/-): 0.4142 % / 2.1965 %
||T1||/||T2|| : 6.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691801 |
| 3 3 | 1 1 | 39 | | -0.691801 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.117383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2331 %
Double Excitation Contribution (+/-): 0.5954 % / 1.1715 %
||T1||/||T2|| : 7.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.958488 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.043527 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.054633 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.043527 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.054633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026585
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193822843 5.9696956283
2 0.4105114275 11.1705841760
3 0.4484038018 12.2016881308
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.730907911523516
@@ 2 2 -112.539778768384807
@@ 2 3 -112.501886394117307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2041 %
Double Excitation Contribution : 7.7959 %
||T1||/||T2|| : 3.4391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090339 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115816 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137320 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.075168 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.066830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8272 %
Double Excitation Contribution : 7.1728 %
||T1||/||T2|| : 3.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.931000 |
| 2 1 | 1 2 | 6 | | -0.196581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.146788 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.115912 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061625 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9337 %
Double Excitation Contribution : 15.0663 %
||T1||/||T2|| : 2.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.450569 |
| 2 1 | 1 2 | 6 | | 0.782187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.090270 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109006 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.219680 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.185180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.184319
Printed all double excitations greater than 0.077631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734325644 4.7193401442
2 0.3417408970 9.2992428489
3 0.3790651431 10.3148872493
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.776857631480325
@@ 2 2 -112.608549298859785
@@ 2 3 -112.571225052778871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1684 %
Double Excitation Contribution (+/-): 0.5382 % / 1.2933 %
||T1||/||T2|| : 7.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.200492 |
| 2 1 | 1 3 | 11 | | 0.959575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.030077 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.043843 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057045 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.043018 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.029313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6550 %
Double Excitation Contribution (+/-): 0.8254 % / 2.5196 %
||T1||/||T2|| : 5.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.460293 |
| 2 1 | 1 2 | 6 | | 0.845700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.047909 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.038929 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.070805 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.066890 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.085449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9697 %
Double Excitation Contribution (+/-): 0.4889 % / 1.5414 %
||T1||/||T2|| : 6.9465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.944324 |
| 2 1 | 1 2 | 6 | | -0.221183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.062588 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.047936 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028498
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193822843 5.9696956283
2 0.4105114275 11.1705841760
3 0.4484038018 12.2016881308
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.730907911523516
@@ 3 2 -112.539778768384807
@@ 3 3 -112.501886394117321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2041 %
Double Excitation Contribution : 7.7959 %
||T1||/||T2|| : 3.4391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.090339 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137320 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066830 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.115816 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.075168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8272 %
Double Excitation Contribution : 7.1728 %
||T1||/||T2|| : 3.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.931000 |
| 3 1 | 1 2 | 6 | | -0.196581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.115912 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.146788 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061625 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.065314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9337 %
Double Excitation Contribution : 15.0663 %
||T1||/||T2|| : 2.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.450569 |
| 3 1 | 1 2 | 6 | | 0.782187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.090270 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109006 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.185180 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.219680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.184319
Printed all double excitations greater than 0.077631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734325644 4.7193401442
2 0.3417408970 9.2992428489
3 0.3790651431 10.3148872493
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.776857631480325
@@ 3 2 -112.608549298859785
@@ 3 3 -112.571225052778885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1684 %
Double Excitation Contribution (+/-): 0.5382 % / 1.2933 %
||T1||/||T2|| : 7.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.200492 |
| 3 1 | 1 3 | 11 | | 0.959575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.030077 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043018 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057045 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.029313 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.043843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6550 %
Double Excitation Contribution (+/-): 0.8254 % / 2.5196 %
||T1||/||T2|| : 5.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.460293 |
| 3 1 | 1 2 | 6 | | 0.845700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.047909 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.038929 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.085449 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.070805 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.066890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9697 %
Double Excitation Contribution (+/-): 0.4889 % / 1.5414 %
||T1||/||T2|| : 6.9465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.944324 |
| 3 1 | 1 2 | 6 | | -0.221183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055185 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.062588 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.047936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028498
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1989950251 5.4149300827
2 0.2116823543 5.7601698736
3 0.7534790915 20.5032090531
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.751295170816931
@@ 4 2 -112.738607841563805
@@ 4 3 -112.196811104368606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9334 %
Double Excitation Contribution : 10.0666 %
||T1||/||T2|| : 2.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.665146 |
| 3 2 | 1 1 | 7 | | -0.665043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.129238 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.129239 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129258 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.129260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.189666
Printed all double excitations greater than 0.063456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8803 %
Double Excitation Contribution : 12.1197 %
||T1||/||T2|| : 2.6928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.657454 |
| 3 2 | 1 1 | 7 | | 0.657483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.147636 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137494 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.137486 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.147629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.187489
Printed all double excitations greater than 0.069627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0338 %
Double Excitation Contribution : 17.9662 %
||T1||/||T2|| : 2.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.624153 |
| 3 2 | 2 1 | 8 | | 0.624339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.171478 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.172281 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.171433 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.172233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.181145
Printed all double excitations greater than 0.084773
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742414859 4.7413520171
2 0.1952510801 5.3130521570
3 0.7554543810 20.5569594151
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.776048710010087
@@ 4 2 -112.755039115811655
@@ 4 3 -112.194835814851501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3894 %
Double Excitation Contribution (+/-): 0.4142 % / 2.1965 %
||T1||/||T2|| : 6.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691792 |
| 3 2 | 1 1 | 7 | | 0.691810 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.061316 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.056070 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.056062 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7354 %
Double Excitation Contribution (+/-): 0.4495 % / 2.8151 %
||T1||/||T2|| : 5.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689828 |
| 3 2 | 1 1 | 7 | | -0.689805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.071924 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.061347 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061344 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.071929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8276 %
Double Excitation Contribution (+/-): 1.4475 % / 4.7250 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.670152 |
| 3 2 | 2 1 | 8 | | 0.669639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.087704 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.063374 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.088094 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.063424 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.087776 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.088162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193729
Printed all double excitations greater than 0.049689
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9502901958732650
Iter. 1: Coupled cluster CCSD energy : -112.7846710343820718
Iter. 2: Coupled cluster CCSD energy : -112.8485342186114764
Iter. 3: Coupled cluster CCSD energy : -112.8661203363302548
Iter. 4: Coupled cluster CCSD energy : -112.8653506977707224
Iter. 5: Coupled cluster CCSD energy : -112.8634497693995087
Iter. 6: Coupled cluster CCSD energy : -112.8627433221225260
Iter. 7: Coupled cluster CCSD energy : -112.8623917162940273
Iter. 8: Coupled cluster CCSD energy : -112.8623237308814424
Iter. 9: Coupled cluster CCSD energy : -112.8623033477886111
Iter. 10: Coupled cluster CCSD energy : -112.8623132533285514
Iter. 11: Coupled cluster CCSD energy : -112.8623061913971100
Iter. 12: Coupled cluster CCSD energy : -112.8623049329333838
Iter. 13: Coupled cluster CCSD energy : -112.8623045789738626
Iter. 14: Coupled cluster CCSD energy : -112.8623045442589330
Iter. 15: Coupled cluster CCSD energy : -112.8623045022741280
Iter. 16: Coupled cluster CCSD energy : -112.8623045144056789
Iter. 17: Coupled cluster CCSD energy : -112.8623045133572873
CCSD energy converged to within 0.10D-07 is -112.862304513357
Final 2-norm of the CC vector function: 4.00203798D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5044102573
Total RSTAR energy: -112.9502901959
Total CCSD energy: -112.8623045134
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382799004 3.7627874977
2 0.2525211669 6.8714504924
3 0.5129437489 13.9579094301
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.724024612978880
@@ 1 2 -112.609783346505523
@@ 1 3 -112.349360764430855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1046 %
Double Excitation Contribution : 8.8954 %
||T1||/||T2|| : 3.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.670075 |
| 3 3 | 1 1 | 39 | | -0.670075 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.161549 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.161549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.190897
Printed all double excitations greater than 0.059650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4675 %
Double Excitation Contribution : 9.5325 %
||T1||/||T2|| : 3.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.448581 |
| 2 2 | 1 1 | 34 | | 0.578972 |
| 3 3 | 1 1 | 39 | | 0.578972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.137412 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.135351 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.137412 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190229
Printed all double excitations greater than 0.061750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5158 %
Double Excitation Contribution : 63.4842 %
||T1||/||T2|| : 0.7584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.208088 |
| 1 1 | 1 3 | 23 | | 0.481197 |
| 2 2 | 1 1 | 34 | | -0.182224 |
| 3 3 | 1 1 | 39 | | -0.182224 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.209732 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.439008 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.209732 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.439008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9026
Printed all single excitations greater than 0.120857
Printed all double excitations greater than 0.159354
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0850846465 2.3152710069
2 0.1140300369 3.1029151445
3 0.3176004337 8.6423474264
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.777219866835367
@@ 1 2 -112.748274476496476
@@ 1 3 -112.544704079668222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3401 %
Double Excitation Contribution (+/-): 0.9088 % / 0.7511 %
||T1||/||T2|| : 7.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692716 |
| 3 3 | 1 1 | 39 | | 0.692716 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.032390 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034023 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.032390 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034023 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7590 %
Double Excitation Contribution (+/-): 0.2439 % / 1.9971 %
||T1||/||T2|| : 6.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693769 |
| 3 3 | 1 1 | 39 | | -0.693769 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035647 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035647 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.106645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5465 %
Double Excitation Contribution (+/-): 0.2655 % / 1.1880 %
||T1||/||T2|| : 8.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.961824 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.027161 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043381 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.027161 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043381 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.026344 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.026344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024112
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797540186 4.8913556622
2 0.3422701984 9.3136458734
3 0.3984903732 10.8434746504
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.682550494803294
@@ 2 2 -112.520034314916501
@@ 2 3 -112.463814140109335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7099 %
Double Excitation Contribution : 7.2901 %
||T1||/||T2|| : 3.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.952408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092725 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062538 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084783 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.132065 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.054000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1034 %
Double Excitation Contribution : 10.8966 %
||T1||/||T2|| : 2.8596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.914389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.187110 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102319 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.095368 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.096596 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.081915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188789
Printed all double excitations greater than 0.066020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6967 %
Double Excitation Contribution : 51.3033 %
||T1||/||T2|| : 0.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.250245 |
| 2 1 | 1 2 | 6 | | 0.634415 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.254080 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.439884 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181337 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.208097 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.325400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.139566
Printed all double excitations greater than 0.143253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321771740 3.5967238654
2 0.2967508097 8.0750002986
3 0.3214170389 8.7462025381
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.730127339362738
@@ 2 2 -112.565553703613659
@@ 2 3 -112.540887474420543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3969 %
Double Excitation Contribution (+/-): 0.2447 % / 1.3583 %
||T1||/||T2|| : 7.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.968817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027075 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041336 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.028325 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.055405 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.025681 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2409 %
Double Excitation Contribution (+/-): 0.2300 % / 2.5291 %
||T1||/||T2|| : 5.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.869711 |
| 2 1 | 1 2 | 6 | | 0.415072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.083864 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.052965 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.048866 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.042468 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5726 %
Double Excitation Contribution (+/-): 0.5536 % / 6.8739 %
||T1||/||T2|| : 3.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.536237 |
| 2 1 | 1 2 | 6 | | -0.768917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.071886 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.081611 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.056479 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.104356 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.110043 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.134828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054507
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797540186 4.8913556622
2 0.3422701984 9.3136458734
3 0.3984903732 10.8434746504
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.682550494803294
@@ 3 2 -112.520034314916501
@@ 3 3 -112.463814140109335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7099 %
Double Excitation Contribution : 7.2901 %
||T1||/||T2|| : 3.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.952408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.092725 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084783 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073232 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.062538 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.132065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.054000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1034 %
Double Excitation Contribution : 10.8966 %
||T1||/||T2|| : 2.8596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.914389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.095368 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102319 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.187110 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.096596 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.081915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188789
Printed all double excitations greater than 0.066020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6967 %
Double Excitation Contribution : 51.3033 %
||T1||/||T2|| : 0.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.250245 |
| 3 1 | 1 2 | 6 | | 0.634415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.254080 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181337 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.439884 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.325400 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.208097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.139566
Printed all double excitations greater than 0.143253
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321771740 3.5967238654
2 0.2967508097 8.0750002986
3 0.3214170389 8.7462025381
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.730127339362738
@@ 3 2 -112.565553703613659
@@ 3 3 -112.540887474420529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3969 %
Double Excitation Contribution (+/-): 0.2447 % / 1.3583 %
||T1||/||T2|| : 7.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.968817 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.025681 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041336 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.028325 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.055405 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027075 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2409 %
Double Excitation Contribution (+/-): 0.2300 % / 2.5291 %
||T1||/||T2|| : 5.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.869711 |
| 3 1 | 1 2 | 6 | | 0.415072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.052965 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.083864 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.048866 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.049135 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.042468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5726 %
Double Excitation Contribution (+/-): 0.5536 % / 6.8739 %
||T1||/||T2|| : 3.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.536237 |
| 3 1 | 1 2 | 6 | | -0.768917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.081611 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.071886 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.104356 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.056479 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.134828 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.110043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054507
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355754781 3.6891964234
2 0.1382802173 3.7627961207
3 0.4926310632 13.4051731333
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.726729035281338
@@ 4 2 -112.724024296091557
@@ 4 3 -112.369673450202058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7225 %
Double Excitation Contribution : 10.2775 %
||T1||/||T2|| : 2.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.664978 |
| 3 2 | 1 1 | 7 | | -0.664979 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.134356 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.134356 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.134356 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.134356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.189444
Printed all double excitations greater than 0.064117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3869 %
Double Excitation Contribution : 13.6131 %
||T1||/||T2|| : 2.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.652496 |
| 3 2 | 1 1 | 7 | | 0.652495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.163933 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.150686 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.150686 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.163933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.185889
Printed all double excitations greater than 0.073792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5168 %
Double Excitation Contribution : 99.4832 %
||T1||/||T2|| : 0.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.069856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.199529 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.199529 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.913878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.014377
Printed all double excitations greater than 0.199483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140384010 3.1031427451
2 0.1282872195 3.4908728186
3 0.4461271915 12.1397384158
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.748266112329389
@@ 4 2 -112.734017293872483
@@ 4 3 -112.416177321807922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7594 %
Double Excitation Contribution (+/-): 0.2439 % / 1.9967 %
||T1||/||T2|| : 6.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693749 |
| 3 2 | 1 1 | 7 | | 0.693789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059741 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035656 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046885 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046884 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035651 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9217 %
Double Excitation Contribution (+/-): 0.2207 % / 2.8575 %
||T1||/||T2|| : 5.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691255 |
| 3 2 | 1 1 | 7 | | -0.691199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.076076 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.055794 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055797 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.076080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1519 %
Double Excitation Contribution (+/-): 6.8439 % / 93.0042 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.027112 |
| 3 2 | 1 1 | 7 | | 0.027108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.211386 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.247708 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.211420 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.873777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.007795
Printed all double excitations greater than 0.199848
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.8623045133572873
Iter. 1: Coupled cluster CC3 energy : -112.9221298354110417
Iter. 2: Coupled cluster CC3 energy : -112.9129410630911821
Iter. 3: Coupled cluster CC3 energy : -112.9192538829214953
Iter. 4: Coupled cluster CC3 energy : -112.9217262423940866
Iter. 5: Coupled cluster CC3 energy : -112.9215913479749815
Iter. 6: Coupled cluster CC3 energy : -112.9217427801194873
Iter. 7: Coupled cluster CC3 energy : -112.9217493150693201
Iter. 8: Coupled cluster CC3 energy : -112.9217682974236396
Iter. 9: Coupled cluster CC3 energy : -112.9217644711120840
Iter. 10: Coupled cluster CC3 energy : -112.9217656286413529
Iter. 11: Coupled cluster CC3 energy : -112.9217652954053364
Iter. 12: Coupled cluster CC3 energy : -112.9217658891846696
Iter. 13: Coupled cluster CC3 energy : -112.9217660985126059
Iter. 14: Coupled cluster CC3 energy : -112.9217661619742756
Iter. 15: Coupled cluster CC3 energy : -112.9217661718003427
CC3 energy converged to within 0.10D-07 is -112.921766171800
Final 2-norm of the CC vector function: 7.28378201D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5044102573
Total RSTAR energy: -112.8623045134
Total CC3 energy: -112.9217661718
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
2 2.98615241D-01 2.78035079D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.98615241D-01-2.78035079D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16246540
2 0.29861524
3 0.29861524
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02780351
3 -0.02780351
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.90570592D-01 3.81526078D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.90570592D-01-3.81526078D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16265987
2 0.29057059
3 0.29057059
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03815261
3 -0.03815261
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.88353807D-01 3.86003225D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.88353807D-01-3.86003225D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16264457
2 0.28835381
3 0.28835381
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03860032
3 -0.03860032
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.88330838D-01 3.80532740D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.88330838D-01-3.80532740D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16264357
2 0.28833084
3 0.28833084
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03805327
3 -0.03805327
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87997097D-01 3.81258976D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87997097D-01-3.81258976D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28799710
3 0.28799710
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03812590
3 -0.03812590
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87844521D-01 3.80655797D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87844521D-01-3.80655797D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28784452
3 0.28784452
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03806558
3 -0.03806558
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87842263D-01 3.80388352D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87842263D-01-3.80388352D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28784226
3 0.28784226
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03803884
3 -0.03803884
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87846560D-01 3.80396041D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87846560D-01-3.80396041D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28784656
3 0.28784656
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03803960
3 -0.03803960
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87847486D-01 3.80356283D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87847486D-01-3.80356283D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28784749
3 0.28784749
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03803563
3 -0.03803563
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87855482D-01 3.80432295D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87855482D-01-3.80432295D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28785548
3 0.28785548
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03804323
3 -0.03804323
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87860704D-01 3.80355048D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87860704D-01-3.80355048D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28786070
3 0.28786070
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03803550
3 -0.03803550
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87855061D-01 3.80242083D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87855061D-01-3.80242083D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28785506
3 0.28785506
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03802421
3 -0.03802421
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87855834D-01 3.80157669D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87855834D-01-3.80157669D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28785583
3 0.28785583
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03801577
3 -0.03801577
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87855567D-01 3.80163695D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87855567D-01-3.80163695D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28785557
3 0.28785557
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03801637
3 -0.03801637
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87857660D-01 3.80166044D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87857660D-01-3.80166044D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28785766
3 0.28785766
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03801660
3 -0.03801660
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87949601D-01 3.79338261D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87949601D-01-3.79338261D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28794960
3 0.28794960
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03793383
3 -0.03793383
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87957643D-01 3.79219621D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87957643D-01-3.79219621D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795764
3 0.28795764
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03792196
3 -0.03792196
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87962262D-01 3.79198756D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87962262D-01-3.79198756D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28796226
3 0.28796226
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791988
3 -0.03791988
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87965698D-01 3.79203629D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87965698D-01-3.79203629D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28796570
3 0.28796570
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03792036
3 -0.03792036
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87960822D-01 3.79197505D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87960822D-01-3.79197505D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28796082
3 0.28796082
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791975
3 -0.03791975
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87956882D-01 3.79171181D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87956882D-01-3.79171181D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795688
3 0.28795688
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791712
3 -0.03791712
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87955915D-01 3.79178284D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87955915D-01-3.79178284D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795592
3 0.28795592
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791783
3 -0.03791783
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87955360D-01 3.79140029D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87955360D-01-3.79140029D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795536
3 0.28795536
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791400
3 -0.03791400
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87956398D-01 3.79076332D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87956398D-01-3.79076332D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795640
3 0.28795640
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03790763
3 -0.03790763
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87954950D-01 3.79048430D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87954950D-01-3.79048430D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795495
3 0.28795495
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03790484
3 -0.03790484
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87957612D-01 3.78992614D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87957612D-01-3.78992614D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795761
3 0.28795761
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03789926
3 -0.03789926
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87950381D-01 3.78957189D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87950381D-01-3.78957189D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28795038
3 0.28795038
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03789572
3 -0.03789572
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87947487D-01 3.78930204D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87947487D-01-3.78930204D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28794749
3 0.28794749
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03789302
3 -0.03789302
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87941671D-01 3.78886873D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87941671D-01-3.78886873D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28794167
3 0.28794167
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788869
3 -0.03788869
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87937387D-01 3.78837176D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87937387D-01-3.78837176D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793739
3 0.28793739
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788372
3 -0.03788372
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87936080D-01 3.78845789D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87936080D-01-3.78845789D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793608
3 0.28793608
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788458
3 -0.03788458
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87937693D-01 3.78862453D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87937693D-01-3.78862453D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793769
3 0.28793769
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788625
3 -0.03788625
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87937273D-01 3.78846944D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87937273D-01-3.78846944D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793727
3 0.28793727
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788469
3 -0.03788469
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87936242D-01 3.78837204D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87936242D-01-3.78837204D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793624
3 0.28793624
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788372
3 -0.03788372
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87934264D-01 3.78836026D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87934264D-01-3.78836026D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793426
3 0.28793426
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788360
3 -0.03788360
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.87932483D-01 3.78822850D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.87932483D-01-3.78822850D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16263914
2 0.28793248
3 0.28793248
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788228
3 -0.03788228
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 14:41:30 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 5 minutes 58 seconds
Total wall time used in DALTON: 40.52 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
Reference in New Issue View Git Blame Copy Permalink