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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** 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) : Thu Jan 16 08:22:59 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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
*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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.09524518 Isotope 1
1 : 0.00000000 0.00000000 -3.30475482 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.171068 0.000000 1.000000 0.000000
IC 3.171068 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 159371.86 MHz ( 5.316073 cm-1)
@ Nuclear repulsion energy : 5.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -1.68558685 -4.28433414 -14.29100042
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 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: 9 3 3 1
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
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
-0.340408 -0.222224 -0.194063 -0.021712
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:22:59 2020
Host name : nazare094.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 18
@ 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -459.955372785 9.61D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003958
@ MULPOP H 0.03; Cl -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.005858222 2.03D-01 -5.05D-02 5 2 2 0
Virial theorem: -V/T = 2.000242
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.009252825 5.89D-02 -3.39D-03 5 2 2 0
Virial theorem: -V/T = 2.001173
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.009599625 1.16D-02 -3.47D-04 5 2 2 0
Virial theorem: -V/T = 2.000923
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 5 -460.009624298 2.80D-03 -2.47D-05 5 2 2 0
Virial theorem: -V/T = 2.000938
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.009625569 5.79D-04 -1.27D-06 5 2 2 0
Virial theorem: -V/T = 2.000946
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 7 -460.009625608 4.70D-05 -3.86D-08 5 2 2 0
Virial theorem: -V/T = 2.000947
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 8 -460.009625608 8.59D-06 -2.57D-10 5 2 2 0
Virial theorem: -V/T = 2.000947
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 9 -460.009625608 7.97D-07 -7.90D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.009625608098 7.97D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86204496 -10.57754853 -8.04580991 -1.05925243 -0.51844622
0.00920113 0.55555391 0.72481225 0.82365079 0.98884398
1.01583664 1.89901640 3.13641778
2 B1 -8.04240579 -0.46261086 0.75226259 0.95082543 1.48834234
3 B2 -8.04240579 -0.46261086 0.75226259 0.95082543 1.48834234
4 A2 0.98884398
E(LUMO) : 0.00920113 au (symmetry 1)
- E(HOMO) : -0.46261086 au (symmetry 3)
------------------------------------------
gap : 0.47181199 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.009625608098
@ Nuclear repulsion: 5.000000000000
@ Electronic energy: -465.009625608098
@ Final gradient norm: 0.000000796644
Date and time (Linux) : Thu Jan 16 08:22:59 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0002 -0.0001 0.1178 0.5495 0.5731 2.0404
2 H :s -0.0000 -0.0004 0.0003 -0.0359 -0.0518 0.5468 -2.4095
3 H :pz 0.0000 -0.0001 -0.0001 0.0117 0.0323 -0.0128 0.0544
4 Cl :s 1.0000 0.0001 0.0000 -0.0010 -0.0007 0.0053 -0.0011
5 Cl :s 0.0001 -1.0012 0.0040 -0.0082 -0.0102 0.0276 -0.0102
6 Cl :s 0.0008 -0.0081 -0.0020 0.9596 -0.1853 -0.1507 0.0096
7 Cl :s 0.0002 -0.0018 0.0005 0.0184 -0.0276 -0.2687 0.2502
8 Cl :pz -0.0000 0.0044 1.0001 0.0017 0.0055 -0.0077 0.0194
9 Cl :pz 0.0000 0.0008 0.0002 -0.0122 -0.7172 0.5792 0.3124
10 Cl :pz -0.0000 -0.0009 -0.0012 -0.0030 0.0080 0.3002 -0.4384
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0099 -0.0026 -0.0550
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0099 -0.0026 -0.0550
13 Cl :dzz -0.0003 0.0027 0.0002 0.0043 0.0324 0.0308 0.1476
Orbital 8 9 10 11 12 13
1 H :s -0.2092 0.1312 -0.0000 0.8952 0.1232 -0.0036
2 H :s 0.3129 -0.7228 0.0000 -0.5275 0.5005 0.2201
3 H :pz -0.0947 -0.1723 0.0000 -0.2860 1.0923 -0.0214
4 Cl :s 0.1388 -0.1171 0.0000 0.0441 0.0631 -0.0071
5 Cl :s 0.8955 -0.7516 0.0000 0.2954 0.3907 -0.6641
6 Cl :s 2.1713 -1.7193 0.0000 0.7471 0.6879 -3.7417
7 Cl :s -3.1604 2.7518 -0.0000 -0.9792 -1.5282 -0.1454
8 Cl :pz 0.1106 0.1440 -0.0000 -0.1027 -0.0432 -0.0140
9 Cl :pz 1.0422 1.2657 -0.0000 -0.9515 -0.1160 -0.0944
10 Cl :pz -1.1647 -1.7199 0.0000 1.1072 0.6852 0.1966
11 Cl :dxx 0.2046 -0.0192 -0.5000 0.2428 0.2648 1.0405
12 Cl :dyy 0.2046 -0.0192 0.5000 0.2428 0.2648 1.0405
13 Cl :dzz 0.1285 -0.4147 0.0000 -0.3678 -0.2382 1.0168
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0105 0.0779 -0.2193 0.9831
2 Cl :px 0.9999 0.0005 -0.1898 -0.0163 0.0317
3 Cl :px -0.0032 -0.9745 -1.7979 -0.1317 0.2273
4 Cl :px 0.0011 -0.0282 2.0413 0.1796 -0.3499
5 Cl :dxz -0.0002 0.0072 -0.0427 0.9601 0.2839
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0105 0.0779 -0.2193 0.9831
2 Cl :py 0.9999 0.0005 -0.1898 -0.0163 0.0317
3 Cl :py -0.0032 -0.9745 -1.7979 -0.1317 0.2273
4 Cl :py 0.0011 -0.0282 2.0413 0.1796 -0.3499
5 Cl :dyz -0.0002 0.0072 -0.0427 0.9601 0.2839
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:22:59 2020
Host name : nazare094.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.1729323631528814
Iter. 1: Coupled cluster CC2 energy : -460.1729106867148857
Iter. 2: Coupled cluster CC2 energy : -460.1739942670010919
Iter. 3: Coupled cluster CC2 energy : -460.1741774217866805
Iter. 4: Coupled cluster CC2 energy : -460.1741631579924956
Iter. 5: Coupled cluster CC2 energy : -460.1741632253149987
Iter. 6: Coupled cluster CC2 energy : -460.1741636280489161
Iter. 7: Coupled cluster CC2 energy : -460.1741636293396027
CC2 energy converged to within 0.10D-07 is -460.174163629340
Final 2-norm of the CC vector function: 3.02020320D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0096256081
Total MP2 energy: -460.1729323632
Total CC2 energy: -460.1741636293
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3441681071 9.3652905948
2 0.6651216357 18.0988803759
3 0.8496911423 23.1212721318
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.829995522252432
@@ 1 2 -459.509041993621111
@@ 1 3 -459.324472487079731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5759 %
Double Excitation Contribution : 2.4241 %
||T1||/||T2|| : 6.3444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.977218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039262 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.073756 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047300 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.033961 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4237 %
Double Excitation Contribution : 11.5763 %
||T1||/||T2|| : 2.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.918592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.188953 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.124503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.188068
Printed all double excitations greater than 0.068048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3527 %
Double Excitation Contribution : 1.6473 %
||T1||/||T2|| : 7.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.701228 |
| 3 3 | 1 2 | 50 | | -0.701228 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.031593 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.036498 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.031593 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.036498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025670
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444515935 3.9307278117
2 0.6159289930 16.7602804745
3 0.7165374555 19.4979760013
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.029712035794432
@@ 1 2 -459.558234636342490
@@ 1 3 -459.457626173881408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6632 %
Double Excitation Contribution (+/-): 0.0837 % / 0.2531 %
||T1||/||T2|| : 17.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015178 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.012471 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016475 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.014710 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.014710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5455 %
Double Excitation Contribution (+/-): 0.1041 % / 1.3504 %
||T1||/||T2|| : 8.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.938692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.050973 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024361 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024361 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029757 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029757 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029757 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4183 %
Double Excitation Contribution (+/-): 0.1302 % / 0.4516 %
||T1||/||T2|| : 13.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.979673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.015851 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018749 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.034664 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.015806 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.015806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015254
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483576758 4.0370177156
2 0.6801697751 18.5083610796
3 0.8231110083 22.3979898944
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.025805953578185
@@ 2 2 -459.493993854191558
@@ 2 3 -459.351052621036899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1859 %
Double Excitation Contribution : 4.8141 %
||T1||/||T2|| : 4.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.970191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.162770 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.048457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4615 %
Double Excitation Contribution : 7.5385 %
||T1||/||T2|| : 3.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.954232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.057037 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061486 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.211145 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.074131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.192314
Printed all double excitations greater than 0.054913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3995 %
Double Excitation Contribution : 2.6005 %
||T1||/||T2|| : 6.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | -0.979648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.062669 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.042522 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035979 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.035018 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.034422 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.035018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032252
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1287244534 3.5027705582
2 0.6747038848 18.3596266379
3 0.7837623040 21.3272571833
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.045439175957426
@@ 2 2 -459.499459744516969
@@ 2 3 -459.390401325342680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.1611 % / 0.9321 %
||T1||/||T2|| : 9.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.986907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.067612 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.023444 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4919 %
Double Excitation Contribution (+/-): 0.7709 % / 1.7372 %
||T1||/||T2|| : 6.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.968301 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.076166 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.103335 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.1963 % / 0.6335 %
||T1||/||T2|| : 10.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041292 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.025061 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483576758 4.0370177156
2 0.6801697751 18.5083610796
3 0.8231110083 22.3979898944
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.025805953578185
@@ 3 2 -459.493993854191558
@@ 3 3 -459.351052621036899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1859 %
Double Excitation Contribution : 4.8141 %
||T1||/||T2|| : 4.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.970191 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.162770 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.048457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4615 %
Double Excitation Contribution : 7.5385 %
||T1||/||T2|| : 3.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.954232 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.057037 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061486 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.211145 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.074131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.192314
Printed all double excitations greater than 0.054913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3995 %
Double Excitation Contribution : 2.6005 %
||T1||/||T2|| : 6.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | -0.979648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.035018 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.062669 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035979 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.034422 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.042522 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.035018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1287244534 3.5027705582
2 0.6747038848 18.3596266379
3 0.7837623040 21.3272571833
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.045439175957426
@@ 3 2 -459.499459744516969
@@ 3 3 -459.390401325342680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.1611 % / 0.9321 %
||T1||/||T2|| : 9.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.986907 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.067612 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.023444 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4919 %
Double Excitation Contribution (+/-): 0.7709 % / 1.7372 %
||T1||/||T2|| : 6.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.968301 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.076166 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.103335 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.1963 % / 0.6335 %
||T1||/||T2|| : 10.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971073 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041292 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.025061 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8489952143 23.1023349693
2 0.8496911502 23.1212723473
3 0.9411340378 25.6095598951
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.325168415020642
@@ 4 2 -459.324472479161955
@@ 4 3 -459.233029591560239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution : 1.5694 %
||T1||/||T2|| : 7.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.701476 |
| 3 2 | 1 2 | 9 | | 0.701476 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031604 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031604 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031604 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9343 %
Double Excitation Contribution : 2.0657 %
||T1||/||T2|| : 6.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699735 |
| 3 2 | 1 2 | 9 | | 0.699735 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031526 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031526 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.072841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7616 %
Double Excitation Contribution : 93.2384 %
||T1||/||T2|| : 0.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.176962 |
| 3 2 | 2 2 | 10 | | -0.176962 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.965053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.052006
Printed all double excitations greater than 0.193120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8110296624 22.0692397490
2 0.8518366873 23.1796553826
3 0.9347720964 25.4364426640
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.363133966948169
@@ 4 2 -459.322326942026109
@@ 4 3 -459.239391532936338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5971 %
Double Excitation Contribution (+/-): 0.0995 % / 0.3034 %
||T1||/||T2|| : 15.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704316 |
| 3 2 | 1 2 | 9 | | 0.704316 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014712 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014712 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.013353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4029 %
Double Excitation Contribution (+/-): 0.0929 % / 0.5042 %
||T1||/||T2|| : 12.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704957 |
| 3 2 | 1 2 | 9 | | -0.704957 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.037441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5422 %
Double Excitation Contribution (+/-): 0.0861 % / 0.3717 %
||T1||/||T2|| : 14.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.699178 |
| 3 2 | 2 2 | 10 | | 0.699178 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015791 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.016298 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015791 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.016298 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018597 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.016715 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013532
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.1741636293396027
Iter. 1: Coupled cluster CCSD energy : -460.1870621258174765
Iter. 2: Coupled cluster CCSD energy : -460.1926543200785318
Iter. 3: Coupled cluster CCSD energy : -460.1930741994704590
Iter. 4: Coupled cluster CCSD energy : -460.1930756483187110
Iter. 5: Coupled cluster CCSD energy : -460.1930544143457951
Iter. 6: Coupled cluster CCSD energy : -460.1930601054860404
Iter. 7: Coupled cluster CCSD energy : -460.1930593249707613
Iter. 8: Coupled cluster CCSD energy : -460.1930594591382260
Iter. 9: Coupled cluster CCSD energy : -460.1930594664448222
CCSD energy converged to within 0.10D-07 is -460.193059466445
Final 2-norm of the CC vector function: 2.38458550D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1741636293
Total CCSD energy: -460.1930594664
+--------------------------------------------+
! 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: 2705
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 0.3428383355 9.3291056679
2 0.5502253842 14.9723943328
3 0.5995654183 16.3150049568
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.850221130992793
@@ 1 2 -459.642834082200011
@@ 1 3 -459.593494048129344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7780 %
Double Excitation Contribution : 6.2220 %
||T1||/||T2|| : 3.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.955660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050867 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.181289 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.060058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193678
Printed all double excitations greater than 0.049888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3876 %
Double Excitation Contribution : 52.6124 %
||T1||/||T2|| : 0.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.629527 |
| 1 1 | 1 5 | 33 | | 0.185837 |
| 1 1 | 6 5 | 38 | | -0.138912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.149106 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.516136 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.157512 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.250376 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.250376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.137677
Printed all double excitations greater than 0.145069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4926 %
Double Excitation Contribution : 99.5074 %
||T1||/||T2|| : 0.0704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.039047 |
| 2 2 | 2 2 | 45 | | -0.030543 |
| 3 3 | 1 2 | 50 | | 0.039047 |
| 3 3 | 2 2 | 51 | | 0.030543 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.653527 |
| 1 1 2 2 | 6 1 2 2 | 29 24 | 1808 | -0.208594 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.653527 |
| 1 1 3 3 | 6 1 2 2 | 31 26 | 2430 | 0.208594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.014037
Printed all double excitations greater than 0.199507
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.1488442445 4.0502579244
2 0.5802512396 15.7894394202
3 0.7162990349 19.4914882482
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.044215221949798
@@ 1 2 -459.612808226803224
@@ 1 3 -459.476760431533307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5490 %
Double Excitation Contribution (+/-): 0.0852 % / 0.3657 %
||T1||/||T2|| : 14.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.017321 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.014807 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.015422 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013499 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015769 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018191 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4380 %
Double Excitation Contribution (+/-): 0.1014 % / 4.4607 %
||T1||/||T2|| : 4.5739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.937763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.117398 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.052767 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051583 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051583 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.052767 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051583 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.1179 % / 1.1685 %
||T1||/||T2|| : 8.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.974834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.075601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1371017600 3.7307286680
2 0.5617479531 15.2859393806
3 0.6840994672 18.6152934390
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.055957706416905
@@ 2 2 -459.631311513359435
@@ 2 3 -459.508959999273316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8481 %
Double Excitation Contribution : 12.1519 %
||T1||/||T2|| : 2.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.931207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298940 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.069912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187455
Printed all double excitations greater than 0.069719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9937 %
Double Excitation Contribution : 88.0063 %
||T1||/||T2|| : 0.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.294076 |
| 1 2 | 2 2 | 25 | | -0.128854 |
| 1 2 | 6 2 | 29 | | -0.120779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.896471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.069264
Printed all double excitations greater than 0.187623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2322 %
Double Excitation Contribution : 14.7678 %
||T1||/||T2|| : 2.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.916371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.228839 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.115587 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.205350 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.095061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.184643
Printed all double excitations greater than 0.076858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.1230578059 3.3485732363
2 0.5101220290 13.8811265238
3 0.6785149605 18.4633312811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.070001660548314
@@ 2 2 -459.682937437492058
@@ 2 3 -459.514544505991580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3711 %
Double Excitation Contribution (+/-): 0.1039 % / 2.5250 %
||T1||/||T2|| : 6.0859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.978678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.133777 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5941 %
Double Excitation Contribution (+/-): 1.4543 % / 71.9516 %
||T1||/||T2|| : 0.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.425209 |
| 1 2 | 2 2 | 25 | | -0.157302 |
| 1 2 | 6 2 | 29 | | -0.228813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.812598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.103139
Printed all double excitations greater than 0.171354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5098 %
Double Excitation Contribution (+/-): 0.2564 % / 3.2338 %
||T1||/||T2|| : 5.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.959051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.091770 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.115920 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.042121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1371017600 3.7307286680
2 0.5617479531 15.2859393806
3 0.6840994672 18.6152934390
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.055957706416905
@@ 3 2 -459.631311513359435
@@ 3 3 -459.508959999273316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8481 %
Double Excitation Contribution : 12.1519 %
||T1||/||T2|| : 2.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.931207 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298940 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.069912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.187455
Printed all double excitations greater than 0.069719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9937 %
Double Excitation Contribution : 88.0063 %
||T1||/||T2|| : 0.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.294076 |
| 1 3 | 2 2 | 27 | | -0.128854 |
| 1 3 | 6 2 | 31 | | -0.120779 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.896471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.069264
Printed all double excitations greater than 0.187623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2322 %
Double Excitation Contribution : 14.7678 %
||T1||/||T2|| : 2.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.916371 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.228839 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.115587 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.205350 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.095061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.184643
Printed all double excitations greater than 0.076858
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.1230578059 3.3485732363
2 0.5101220290 13.8811265238
3 0.6785149605 18.4633312811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.070001660548314
@@ 3 2 -459.682937437492058
@@ 3 3 -459.514544505991580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3711 %
Double Excitation Contribution (+/-): 0.1039 % / 2.5250 %
||T1||/||T2|| : 6.0859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.978678 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.133777 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5941 %
Double Excitation Contribution (+/-): 1.4543 % / 71.9516 %
||T1||/||T2|| : 0.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.425209 |
| 1 3 | 2 2 | 27 | | -0.157302 |
| 1 3 | 6 2 | 31 | | -0.228813 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.812598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.103139
Printed all double excitations greater than 0.171354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5098 %
Double Excitation Contribution (+/-): 0.2564 % / 3.2338 %
||T1||/||T2|| : 5.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.959051 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.091770 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.115920 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.042121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037364
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.5995655251 16.3150078620
2 0.8405649568 22.8729359930
3 0.8436764013 22.9576027055
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.593493941366262
@@ 4 2 -459.352494509643009
@@ 4 3 -459.349383065113443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2652 %
Double Excitation Contribution : 99.7348 %
||T1||/||T2|| : 0.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.028650 |
| 2 3 | 2 2 | 16 | | -0.022413 |
| 3 2 | 1 2 | 9 | | -0.028650 |
| 3 2 | 2 2 | 10 | | -0.022413 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.010300
Printed all double excitations greater than 0.199735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5978 %
Double Excitation Contribution : 3.4022 %
||T1||/||T2|| : 5.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694965 |
| 3 2 | 1 2 | 9 | | 0.694965 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039846 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039846 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039846 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039846 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.037731 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.037731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6156 %
Double Excitation Contribution : 3.3844 %
||T1||/||T2|| : 5.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694975 |
| 3 2 | 1 2 | 9 | | 0.694975 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038137 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038137 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.039233 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.039233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036794
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.5438344987 14.7984894917
2 0.8053258079 21.9140299719
3 0.8432116326 22.9449557049
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.649224967709188
@@ 4 2 -459.387733658582590
@@ 4 3 -459.349847833849537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7963 %
Double Excitation Contribution (+/-): 0.2232 % / 98.9805 %
||T1||/||T2|| : 0.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.049880 |
| 2 3 | 2 2 | 16 | | -0.038643 |
| 3 2 | 1 2 | 9 | | 0.049880 |
| 3 2 | 2 2 | 10 | | 0.038643 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.954982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.017847
Printed all double excitations greater than 0.199202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2115 %
Double Excitation Contribution (+/-): 0.0991 % / 0.6893 %
||T1||/||T2|| : 11.2172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703140 |
| 3 2 | 1 2 | 9 | | 0.703140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019162 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019974 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019162 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019974 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018726 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9664 %
Double Excitation Contribution (+/-): 0.1205 % / 0.9132 %
||T1||/||T2|| : 9.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703405 |
| 3 2 | 1 2 | 9 | | -0.703405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.014242 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.004774 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.013043 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.007387 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.004774 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.006145 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.007387 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.006145 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.013043 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.008661 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.005216 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005559 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.004692 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.011918 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.009455 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006116 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011918 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | -0.004882 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.019762 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005040 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004617 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006285 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.010104 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005324 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006116 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011918 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.008661 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.004882 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019762 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006285 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.005216 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.005040 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005559 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.004617 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.010104 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.004692 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005324 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.011918 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.009455 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.004610 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.010027 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005717 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006430 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.016830 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.016583 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.004877 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.010688 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007256 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.004610 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.006605 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.004610 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.005843 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.004877 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007020 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.010688 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.011306 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.010027 |
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | 0.004854 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.010027 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.016298 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007256 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007020 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006790 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.011306 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.007392 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005717 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005717 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.004610 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.010027 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005717 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.016830 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006430 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.006605 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.004077 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.006831 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | 0.004854 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006822 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.006965 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.015532 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (-) 1532 | 0.004473 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005666 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006116 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.015532 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.016487 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.019217 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004234 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004195 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.006382 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.008177 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.007581 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.015532 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.006967 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.005574 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004629 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.006967 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (-) 1844 | -0.004473 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005666 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006116 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.015532 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.019217 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004234 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.004195 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.016487 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004629 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.005574 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.008177 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.006382 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.007581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.004067
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.1930594664448222
Iter. 1: Coupled cluster CC3 energy : -460.1964458346459423
Iter. 2: Coupled cluster CC3 energy : -460.1968423809611295
Iter. 3: Coupled cluster CC3 energy : -460.1971179303153008
Iter. 4: Coupled cluster CC3 energy : -460.1971427664580574
Iter. 5: Coupled cluster CC3 energy : -460.1971412771091536
Iter. 6: Coupled cluster CC3 energy : -460.1971400656551623
Iter. 7: Coupled cluster CC3 energy : -460.1971397770750514
Iter. 8: Coupled cluster CC3 energy : -460.1971397230913681
Iter. 9: Coupled cluster CC3 energy : -460.1971397314682690
CC3 energy converged to within 0.10D-07 is -460.197139731468
Final 2-norm of the CC vector function: 4.25811919D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1930594664
Total CC3 energy: -460.1971397315
+--------------------------------------------+
! 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: 2705
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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.599565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3372355949 9.1766473408
2 0.5046513139 13.7322607938
3 0.5055706903 13.7572782990
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.859904136615683
@@ 1 2 -459.692488417598440
@@ 1 3 -459.691569041169487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5636 %
Double Excitation Contribution : 7.4364 %
||T1||/||T2|| : 3.5281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.949899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058269 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.207600 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.056353 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.057607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7836 %
Double Excitation Contribution : 71.2164 %
||T1||/||T2|| : 0.6357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.464034 |
| 1 1 | 1 5 | 33 | | 0.203973 |
| 1 1 | 6 5 | 38 | | -0.117840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.507651 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.408866 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.408866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.107301
Printed all double excitations greater than 0.168780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2210 %
Double Excitation Contribution : 99.7790 %
||T1||/||T2|| : 0.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.022445 |
| 2 2 | 2 2 | 45 | | -0.024470 |
| 3 3 | 1 2 | 50 | | 0.022445 |
| 3 3 | 2 2 | 51 | | 0.024470 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.668366 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.668366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.009402
Printed all double excitations greater than 0.199779
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337584 9.186137
2 0.506992 13.795948
3 0.509761 13.871295
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337570 9.185757
2 0.506891 13.793210
3 0.509585 13.866512
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337571 9.185772
2 0.506894 13.793297
3 0.509592 13.866696
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.687548017255722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6060 %
Double Excitation Contribution : 7.3940 %
||T1||/||T2|| : 3.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.950096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057927 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.206743 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.056140 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.057761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5126 %
Double Excitation Contribution : 70.4874 %
||T1||/||T2|| : 0.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.470727 |
| 1 1 | 1 5 | 33 | | 0.204792 |
| 1 1 | 6 5 | 38 | | -0.119299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.510993 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.401724 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.401724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.108651
Printed all double excitations greater than 0.167914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2283 %
Double Excitation Contribution : 99.7717 %
||T1||/||T2|| : 0.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.023035 |
| 2 2 | 2 2 | 45 | | -0.024667 |
| 3 3 | 1 2 | 50 | | 0.023035 |
| 3 3 | 2 2 | 51 | | 0.024667 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.667660 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.667660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.009556
Printed all double excitations greater than 0.199772
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337580 9.186013
2 0.506943 13.794629
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.690196415781031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6064 %
Double Excitation Contribution : 7.3936 %
||T1||/||T2|| : 3.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.950099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057924 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.206732 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.056137 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.057763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5113 %
Double Excitation Contribution : 70.4887 %
||T1||/||T2|| : 0.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.470731 |
| 1 1 | 1 5 | 33 | | 0.204750 |
| 1 1 | 6 5 | 38 | | -0.119300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.511004 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.401724 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.401724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.108649
Printed all double excitations greater than 0.167915
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338147 9.201443
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338145 9.201400
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.858994477342037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6790 %
Double Excitation Contribution : 7.3210 %
||T1||/||T2|| : 3.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.950438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057440 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.205232 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.055751 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.058004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054115
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.716299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1501011663 4.0844605053
2 0.5737157949 15.6116009223
3 0.7150066405 19.4563204086
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.047038565213882
@@ 1 2 -459.623423936571271
@@ 1 3 -459.482133090920797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5183 %
Double Excitation Contribution (+/-): 0.0881 % / 0.3936 %
||T1||/||T2|| : 14.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019279 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015713 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016124 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013902 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016106 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018731 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3628 %
Double Excitation Contribution (+/-): 0.1224 % / 5.5148 %
||T1||/||T2|| : 4.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.933007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.138594 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054121 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057309 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057309 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054121 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057309 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.1314 % / 1.3724 %
||T1||/||T2|| : 8.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.973408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.084732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150101 4.084468
2 0.573716 15.611606
3 0.715008 19.456346
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.482132167019529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5183 %
Double Excitation Contribution (+/-): 0.0881 % / 0.3936 %
||T1||/||T2|| : 14.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019279 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015713 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016124 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013902 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016106 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018731 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3628 %
Double Excitation Contribution (+/-): 0.1224 % / 5.5148 %
||T1||/||T2|| : 4.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.933007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.138594 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054121 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057309 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057309 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054121 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057309 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.1314 % / 1.3724 %
||T1||/||T2|| : 8.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.973408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.084732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150165 4.086198
2 0.574294 15.627343
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150165 4.086195
2 0.574294 15.627341
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.622845486470169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5200 %
Double Excitation Contribution (+/-): 0.0879 % / 0.3921 %
||T1||/||T2|| : 14.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019145 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015668 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016098 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013890 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016088 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018709 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4382 %
Double Excitation Contribution (+/-): 0.1210 % / 5.4408 %
||T1||/||T2|| : 4.1207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.933317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.137034 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054073 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056981 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056981 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054073 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056981 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047167
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150336 4.090859
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150336 4.090858
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.046803459384080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5243 %
Double Excitation Contribution (+/-): 0.0874 % / 0.3883 %
||T1||/||T2|| : 14.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018838 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015550 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016005 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | -0.013846 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016033 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018649 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290261260 3.5109794879
2 0.5089767131 13.8499608942
3 0.6746682115 18.3586559166
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.068113605462202
@@ 2 2 -459.688163018362332
@@ 2 3 -459.522471519996031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5351 %
Double Excitation Contribution : 15.4649 %
||T1||/||T2|| : 2.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.913003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.346709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183886
Printed all double excitations greater than 0.078651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7988 %
Double Excitation Contribution : 87.2012 %
||T1||/||T2|| : 0.3831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.328800 |
| 1 2 | 2 2 | 25 | | -0.080621 |
| 1 2 | 6 2 | 29 | | -0.107247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.898596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.071551
Printed all double excitations greater than 0.186763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6019 %
Double Excitation Contribution : 15.3981 %
||T1||/||T2|| : 2.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.913718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156069 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.119809 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.272118 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.099940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183959
Printed all double excitations greater than 0.078481
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129067 3.512080
2 0.509199 13.856011
3 0.674706 18.359689
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.522433558856335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5512 %
Double Excitation Contribution : 15.4488 %
||T1||/||T2|| : 2.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.913094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.346486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183903
Printed all double excitations greater than 0.078610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7939 %
Double Excitation Contribution : 87.2061 %
||T1||/||T2|| : 0.3830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.328667 |
| 1 2 | 2 2 | 25 | | -0.080785 |
| 1 2 | 6 2 | 29 | | -0.107297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.898592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.071537
Printed all double excitations greater than 0.186768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6131 %
Double Excitation Contribution : 15.3869 %
||T1||/||T2|| : 2.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.913787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156340 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.119858 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.271749 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.099929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183971
Printed all double excitations greater than 0.078452
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129737 3.530322
2 0.512805 13.954122
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129724 3.529959
2 0.512731 13.952115
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.684408936545253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8048 %
Double Excitation Contribution : 15.1952 %
||T1||/||T2|| : 2.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.914505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.342985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184179
Printed all double excitations greater than 0.077962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7182 %
Double Excitation Contribution : 87.2818 %
||T1||/||T2|| : 0.3817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.326553 |
| 1 2 | 2 2 | 25 | | -0.083390 |
| 1 2 | 6 2 | 29 | | -0.108180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.898455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.071325
Printed all double excitations greater than 0.186849
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131024 3.565332
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131020 3.565226
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.066120071740784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2664 %
Double Excitation Contribution : 14.7336 %
||T1||/||T2|| : 2.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.917064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.336551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.184680
Printed all double excitations greater than 0.076769
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.678515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173205141 3.1924535851
2 0.4555847941 12.3970928727
3 0.6704772770 18.2446147883
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.079819217360239
@@ 2 2 -459.741554937358273
@@ 2 3 -459.526662454476138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5844 %
Double Excitation Contribution (+/-): 0.1097 % / 3.3060 %
||T1||/||T2|| : 5.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.158370 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1222 %
Double Excitation Contribution (+/-): 1.2954 % / 69.5824 %
||T1||/||T2|| : 0.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.481411 |
| 1 2 | 6 2 | 29 | | -0.202995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.804820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.107930
Printed all double excitations greater than 0.168378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5101 %
Double Excitation Contribution (+/-): 0.6101 % / 3.8798 %
||T1||/||T2|| : 4.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.957384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.070349 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.067970 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.150474 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042379
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117342 3.193029
2 0.455783 12.402492
3 0.670504 18.245346
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.526635583967391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5877 %
Double Excitation Contribution (+/-): 0.1097 % / 3.3026 %
||T1||/||T2|| : 5.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.158264 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1115 %
Double Excitation Contribution (+/-): 1.2962 % / 69.5923 %
||T1||/||T2|| : 0.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.481229 |
| 1 2 | 6 2 | 29 | | -0.203078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.804854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.107910
Printed all double excitations greater than 0.168391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5161 %
Double Excitation Contribution (+/-): 0.6080 % / 3.8759 %
||T1||/||T2|| : 4.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.957427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.070422 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.067830 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.150331 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042351
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117991 3.210698
2 0.460558 12.532421
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117981 3.210413
2 0.460463 12.529827
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.736677036329411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6697 %
Double Excitation Contribution (+/-): 0.1088 % / 3.2215 %
||T1||/||T2|| : 5.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.155837 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8838 %
Double Excitation Contribution (+/-): 1.3134 % / 69.8028 %
||T1||/||T2|| : 0.6373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.477129 |
| 1 2 | 2 2 | 25 | | -0.110735 |
| 1 2 | 6 2 | 29 | | -0.205203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.805430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.107487
Printed all double excitations greater than 0.168661
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118850 3.234074
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118849 3.234058
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.078290299824232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7701 %
Double Excitation Contribution (+/-): 0.1079 % / 3.1219 %
||T1||/||T2|| : 5.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.152818 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035944
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290261260 3.5109794879
2 0.5089767131 13.8499608942
3 0.6746682115 18.3586559166
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.068113605462202
@@ 3 2 -459.688163018362332
@@ 3 3 -459.522471519996031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5351 %
Double Excitation Contribution : 15.4649 %
||T1||/||T2|| : 2.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.913003 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.346709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183886
Printed all double excitations greater than 0.078651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7988 %
Double Excitation Contribution : 87.2012 %
||T1||/||T2|| : 0.3831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.328800 |
| 1 3 | 2 2 | 27 | | -0.080621 |
| 1 3 | 6 2 | 31 | | -0.107247 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.898596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.071551
Printed all double excitations greater than 0.186763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6019 %
Double Excitation Contribution : 15.3981 %
||T1||/||T2|| : 2.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.913718 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156069 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.119809 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.272118 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.099940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183959
Printed all double excitations greater than 0.078481
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129067 3.512080
2 0.509199 13.856011
3 0.674706 18.359689
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.522433558856278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5512 %
Double Excitation Contribution : 15.4488 %
||T1||/||T2|| : 2.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.913094 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.346486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.183903
Printed all double excitations greater than 0.078610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7939 %
Double Excitation Contribution : 87.2061 %
||T1||/||T2|| : 0.3830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.328667 |
| 1 3 | 2 2 | 27 | | -0.080785 |
| 1 3 | 6 2 | 31 | | -0.107297 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.898592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.071537
Printed all double excitations greater than 0.186768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6131 %
Double Excitation Contribution : 15.3869 %
||T1||/||T2|| : 2.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.913787 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156340 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.119858 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.271749 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.099929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.183971
Printed all double excitations greater than 0.078452
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129737 3.530322
2 0.512805 13.954122
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129724 3.529959
2 0.512731 13.952115
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.684408936545253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8048 %
Double Excitation Contribution : 15.1952 %
||T1||/||T2|| : 2.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.914505 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.342985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184179
Printed all double excitations greater than 0.077962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7182 %
Double Excitation Contribution : 87.2818 %
||T1||/||T2|| : 0.3817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.326553 |
| 1 3 | 2 2 | 27 | | -0.083390 |
| 1 3 | 6 2 | 31 | | -0.108180 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.898455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.071325
Printed all double excitations greater than 0.186849
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131024 3.565332
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131020 3.565226
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.066120071740784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2664 %
Double Excitation Contribution : 14.7336 %
||T1||/||T2|| : 2.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.917064 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.336551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.184680
Printed all double excitations greater than 0.076769
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.678515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173205141 3.1924535851
2 0.4555847941 12.3970928727
3 0.6704772770 18.2446147883
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.079819217360239
@@ 3 2 -459.741554937358273
@@ 3 3 -459.526662454476138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5844 %
Double Excitation Contribution (+/-): 0.1097 % / 3.3060 %
||T1||/||T2|| : 5.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974262 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.158370 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1222 %
Double Excitation Contribution (+/-): 1.2954 % / 69.5824 %
||T1||/||T2|| : 0.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.481411 |
| 1 3 | 6 2 | 31 | | -0.202995 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.804820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.107930
Printed all double excitations greater than 0.168378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5101 %
Double Excitation Contribution (+/-): 0.6101 % / 3.8798 %
||T1||/||T2|| : 4.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.957384 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.070349 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.067970 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.150474 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042379
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117342 3.193029
2 0.455783 12.402492
3 0.670504 18.245346
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.526635583967391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5877 %
Double Excitation Contribution (+/-): 0.1097 % / 3.3026 %
||T1||/||T2|| : 5.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974281 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.158264 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1115 %
Double Excitation Contribution (+/-): 1.2962 % / 69.5923 %
||T1||/||T2|| : 0.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.481229 |
| 1 3 | 6 2 | 31 | | -0.203078 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.804854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.107910
Printed all double excitations greater than 0.168391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5161 %
Double Excitation Contribution (+/-): 0.6080 % / 3.8759 %
||T1||/||T2|| : 4.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.957427 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.070422 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.067830 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.150331 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042351
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117991 3.210698
2 0.460558 12.532421
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117981 3.210413
2 0.460463 12.529827
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.736677036329411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6697 %
Double Excitation Contribution (+/-): 0.1088 % / 3.2215 %
||T1||/||T2|| : 5.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974747 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.155837 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8838 %
Double Excitation Contribution (+/-): 1.3134 % / 69.8028 %
||T1||/||T2|| : 0.6373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.477129 |
| 1 3 | 2 2 | 27 | | -0.110735 |
| 1 3 | 6 2 | 31 | | -0.205203 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.805430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.107487
Printed all double excitations greater than 0.168661
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118850 3.234074
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118849 3.234058
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.078290299824232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7701 %
Double Excitation Contribution (+/-): 0.1079 % / 3.1219 %
||T1||/||T2|| : 5.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.152818 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.843676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4923762408 13.3982390653
2 0.8379836350 22.8026946529
3 0.8408406008 22.8804366474
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.704763490629944
@@ 4 2 -459.359156096494075
@@ 4 3 -459.356299130680839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1041 %
Double Excitation Contribution : 99.8959 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.014843 |
| 2 3 | 2 2 | 16 | | -0.017297 |
| 3 2 | 1 2 | 9 | | -0.014843 |
| 3 2 | 2 2 | 10 | | -0.017297 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.971857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.006454
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2142 %
Double Excitation Contribution : 3.7858 %
||T1||/||T2|| : 5.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693575 |
| 3 2 | 1 2 | 9 | | 0.693575 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040438 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040438 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040438 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040438 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.044491 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.044491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1254 %
Double Excitation Contribution : 3.8746 %
||T1||/||T2|| : 4.9809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693234 |
| 3 2 | 1 2 | 9 | | 0.693234 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.045429 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.045429 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.046488 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.046488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039368
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492553 13.403054
2 0.837986 22.802760
3 0.840844 22.880525
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.356295870905228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1042 %
Double Excitation Contribution : 99.8958 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.014862 |
| 2 3 | 2 2 | 16 | | -0.017298 |
| 3 2 | 1 2 | 9 | | -0.014862 |
| 3 2 | 2 2 | 10 | | -0.017298 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.971839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.006457
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2142 %
Double Excitation Contribution : 3.7858 %
||T1||/||T2|| : 5.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693575 |
| 3 2 | 1 2 | 9 | | 0.693575 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040438 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040438 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040438 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040438 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.044491 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.044491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1254 %
Double Excitation Contribution : 3.8746 %
||T1||/||T2|| : 4.9809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693234 |
| 3 2 | 1 2 | 9 | | 0.693234 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.045429 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.045429 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.046488 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.046488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039368
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.837986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492731 13.407883
2 0.837988 22.802826
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.359151253074174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1043 %
Double Excitation Contribution : 99.8957 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.014871 |
| 2 3 | 2 2 | 16 | | -0.017303 |
| 3 2 | 1 2 | 9 | | -0.014871 |
| 3 2 | 2 2 | 10 | | -0.017303 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.971813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.006460
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2142 %
Double Excitation Contribution : 3.7858 %
||T1||/||T2|| : 5.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693575 |
| 3 2 | 1 2 | 9 | | 0.693575 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040438 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040438 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040438 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040438 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.044491 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.044491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510302 13.886020
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509559 13.865805
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509591 13.866670
Converged root to diff. -0.000032 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.687548961082257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1205 %
Double Excitation Contribution : 99.8795 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.016741 |
| 2 3 | 2 2 | 16 | | -0.017910 |
| 3 2 | 1 2 | 9 | | -0.016741 |
| 3 2 | 2 2 | 10 | | -0.017910 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.006942
Printed all double excitations greater than 0.199879
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.843212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4355904584 11.8530193219
2 0.8025277170 21.8378900453
3 0.8402640569 22.8647480898
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.761549273063167
@@ 4 2 -459.394612014511040
@@ 4 3 -459.356875674580067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2960 %
Double Excitation Contribution (+/-): 0.1668 % / 99.5372 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.025351 |
| 2 3 | 2 2 | 16 | | -0.028934 |
| 3 2 | 1 2 | 9 | | 0.025351 |
| 3 2 | 2 2 | 10 | | 0.028934 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.970568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.010881
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.1042 % / 0.8172 %
||T1||/||T2|| : 10.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702657 |
| 3 2 | 1 2 | 9 | | 0.702657 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019478 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.025898 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019478 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.025898 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.021776 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.021776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.1597 % / 1.1044 %
||T1||/||T2|| : 8.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702608 |
| 3 2 | 1 2 | 9 | | -0.702608 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.026549 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.026549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435781 11.858210
2 0.802530 21.837941
3 0.840266 22.864809
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.356873418486032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2965 %
Double Excitation Contribution (+/-): 0.1669 % / 99.5366 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.025385 |
| 2 3 | 2 2 | 16 | | -0.028950 |
| 3 2 | 1 2 | 9 | | 0.025385 |
| 3 2 | 2 2 | 10 | | 0.028950 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.970546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.010890
Printed all double excitations greater than 0.199703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.1042 % / 0.8172 %
||T1||/||T2|| : 10.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702657 |
| 3 2 | 1 2 | 9 | | 0.702657 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019478 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.025898 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019478 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.025898 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.021776 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.021776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7358 %
Double Excitation Contribution (+/-): 0.1597 % / 1.1044 %
||T1||/||T2|| : 8.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702608 |
| 3 2 | 1 2 | 9 | | -0.702608 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.026549 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.026549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438158 11.922876
2 0.802567 21.838968
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.394572405696238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3025 %
Double Excitation Contribution (+/-): 0.1680 % / 99.5294 %
||T1||/||T2|| : 0.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.025798 |
| 2 3 | 2 2 | 16 | | -0.029106 |
| 3 2 | 1 2 | 9 | | 0.025798 |
| 3 2 | 2 2 | 10 | | 0.029106 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.970206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.011001
Printed all double excitations greater than 0.199697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0796 %
Double Excitation Contribution (+/-): 0.1041 % / 0.8163 %
||T1||/||T2|| : 10.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702661 |
| 3 2 | 1 2 | 9 | | 0.702661 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019472 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.025870 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019472 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.025870 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.021764 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.021764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019187
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456366 12.418363
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455617 12.397980
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455648 12.398824
Converged root to diff. -0.000031 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.741491312952292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3540 %
Double Excitation Contribution (+/-): 0.1763 % / 99.4697 %
||T1||/||T2|| : 0.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.029271 |
| 2 3 | 2 2 | 16 | | -0.030215 |
| 3 2 | 1 2 | 9 | | 0.029271 |
| 3 2 | 2 2 | 10 | | 0.030215 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.967724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.011899
Printed all double excitations greater than 0.199646
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0096256081
Total MP2 energy: -460.1729323632
Total CC2 energy: -460.1741636293
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3441681 | 9.36529 | 75536.168 | 97.58 |
| ^1A1 | 2 | 0.6651216 | 18.09888 | 145977.324 | 88.42 |
| ^1A1 | 3 | 0.8496911 | 23.12127 | 186485.649 | 98.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1444516 | 3.93073 | 31703.460 | 99.66 |
| ^3A1 | 2 | 0.6159290 | 16.76028 | 135180.787 | 98.55 |
| ^3A1 | 3 | 0.7165375 | 19.49798 | 157261.792 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1483577 | 4.03702 | 32560.746 | 95.19 |
| ^1B1 | 2 | 0.6801698 | 18.50836 | 149280.009 | 92.46 |
| ^1B1 | 3 | 0.8231110 | 22.39799 | 180651.983 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1287245 | 3.50277 | 28251.752 | 98.91 |
| ^3B1 | 2 | 0.6747039 | 18.35963 | 148080.385 | 97.49 |
| ^3B1 | 3 | 0.7837623 | 21.32726 | 172015.941 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1483577 | 4.03702 | 32560.746 | 95.19 |
| ^1B2 | 2 | 0.6801698 | 18.50836 | 149280.009 | 92.46 |
| ^1B2 | 3 | 0.8231110 | 22.39799 | 180651.983 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1287245 | 3.50277 | 28251.752 | 98.91 |
| ^3B2 | 2 | 0.6747039 | 18.35963 | 148080.385 | 97.49 |
| ^3B2 | 3 | 0.7837623 | 21.32726 | 172015.941 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8489952 | 23.10233 | 186332.910 | 98.43 |
| ^1A2 | 2 | 0.8496912 | 23.12127 | 186485.650 | 97.93 |
| ^1A2 | 3 | 0.9411340 | 25.60956 | 206555.044 | 6.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8110297 | 22.06924 | 178000.435 | 99.60 |
| ^3A2 | 2 | 0.8518367 | 23.17966 | 186956.541 | 99.40 |
| ^3A2 | 3 | 0.9347721 | 25.43644 | 205158.759 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8299955223
2 ^1A1 -459.5090419936
3 ^1A1 -459.3244724871
1 ^3A1 -460.0297120358
2 ^3A1 -459.5582346363
3 ^3A1 -459.4576261739
1 ^1B1 -460.0258059536
2 ^1B1 -459.4939938542
3 ^1B1 -459.3510526210
1 ^3B1 -460.0454391760
2 ^3B1 -459.4994597445
3 ^3B1 -459.3904013253
1 ^1B2 -460.0258059536
2 ^1B2 -459.4939938542
3 ^1B2 -459.3510526210
1 ^3B2 -460.0454391760
2 ^3B2 -459.4994597445
3 ^3B2 -459.3904013253
1 ^1A2 -459.3251684150
2 ^1A2 -459.3244724792
3 ^1A2 -459.2330295916
1 ^3A2 -459.3631339669
2 ^3A2 -459.3223269420
3 ^3A2 -459.2393915329
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1741636293
Total CCSD energy: -460.1930594664
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3428383 | 9.32911 | 75244.317 | 93.78 |
| ^1A1 | 2 | 0.5502254 | 14.97239 | 120760.512 | 47.39 |
| ^1A1 | 3 | 0.5995654 | 16.31500 | 131589.398 | 0.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1488442 | 4.05026 | 32667.535 | 99.55 |
| ^3A1 | 2 | 0.5802512 | 15.78944 | 127350.426 | 95.44 |
| ^3A1 | 3 | 0.7162990 | 19.49149 | 157209.465 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1371018 | 3.73073 | 30090.358 | 87.85 |
| ^1B1 | 2 | 0.5617480 | 15.28594 | 123289.424 | 11.99 |
| ^1B1 | 3 | 0.6840995 | 18.61529 | 150142.477 | 85.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1230578 | 3.34857 | 27008.066 | 97.37 |
| ^3B1 | 2 | 0.5101220 | 13.88113 | 111958.843 | 26.59 |
| ^3B1 | 3 | 0.6785150 | 18.46333 | 148916.819 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1371018 | 3.73073 | 30090.358 | 87.85 |
| ^1B2 | 2 | 0.5617480 | 15.28594 | 123289.424 | 11.99 |
| ^1B2 | 3 | 0.6840995 | 18.61529 | 150142.477 | 85.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1230578 | 3.34857 | 27008.066 | 97.37 |
| ^3B2 | 2 | 0.5101220 | 13.88113 | 111958.843 | 26.59 |
| ^3B2 | 3 | 0.6785150 | 18.46333 | 148916.819 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5995655 | 16.31501 | 131589.421 | 0.27 |
| ^1A2 | 2 | 0.8405650 | 22.87294 | 184482.682 | 96.60 |
| ^1A2 | 3 | 0.8436764 | 22.95760 | 185165.565 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5438345 | 14.79849 | 119357.875 | 0.80 |
| ^3A2 | 2 | 0.8053258 | 21.91403 | 176748.583 | 99.21 |
| ^3A2 | 3 | 0.8432116 | 22.94496 | 185063.561 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8502211310
2 ^1A1 -459.6428340822
3 ^1A1 -459.5934940481
1 ^3A1 -460.0442152219
2 ^3A1 -459.6128082268
3 ^3A1 -459.4767604315
1 ^1B1 -460.0559577064
2 ^1B1 -459.6313115134
3 ^1B1 -459.5089599993
1 ^3B1 -460.0700016605
2 ^3B1 -459.6829374375
3 ^3B1 -459.5145445060
1 ^1B2 -460.0559577064
2 ^1B2 -459.6313115134
3 ^1B2 -459.5089599993
1 ^3B2 -460.0700016605
2 ^3B2 -459.6829374375
3 ^3B2 -459.5145445060
1 ^1A2 -459.5934939414
2 ^1A2 -459.3524945096
3 ^1A2 -459.3493830651
1 ^3A2 -459.6492249677
2 ^3A2 -459.3877336586
3 ^3A2 -459.3498478338
Total SCF energy: -460.0096256081
Total RSTAR energy: -460.1930594664
Total CC3 energy: -460.1971397315
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3381453 | 9.20140 | 74214.304 | 92.68 |
| ^1A1 | 2 | 0.5069433 | 13.79463 | 111261.196 | 29.51 |
| ^1A1 | 3 | 0.5095917 | 13.86670 | 111842.453 | 0.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1503363 | 4.09086 | 32994.998 | 99.52 |
| ^3A1 | 2 | 0.5742942 | 15.62734 | 126043.017 | 94.44 |
| ^3A1 | 3 | 0.7150076 | 19.45635 | 156926.020 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1310197 | 3.56523 | 28755.491 | 85.27 |
| ^1B1 | 2 | 0.5127308 | 13.95211 | 112531.401 | 12.72 |
| ^1B1 | 3 | 0.6747062 | 18.35969 | 148080.887 | 84.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1188494 | 3.23406 | 26084.435 | 96.77 |
| ^3B1 | 2 | 0.4604627 | 12.52983 | 101059.879 | 28.88 |
| ^3B1 | 3 | 0.6705041 | 18.24535 | 147158.649 | 95.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1310197 | 3.56523 | 28755.491 | 85.27 |
| ^1B2 | 2 | 0.5127308 | 13.95211 | 112531.401 | 12.72 |
| ^1B2 | 3 | 0.6747062 | 18.35969 | 148080.887 | 84.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1188494 | 3.23406 | 26084.435 | 96.77 |
| ^3B2 | 2 | 0.4604627 | 12.52983 | 101059.879 | 28.88 |
| ^3B2 | 3 | 0.6705041 | 18.24535 | 147158.649 | 95.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5095908 | 13.86667 | 111842.245 | 0.12 |
| ^1A2 | 2 | 0.8379885 | 22.80283 | 183917.211 | 96.21 |
| ^1A2 | 3 | 0.8408439 | 22.88053 | 184543.895 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4556484 | 12.39882 | 100003.268 | 0.35 |
| ^3A2 | 2 | 0.8025673 | 21.83897 | 176143.166 | 99.08 |
| ^3A2 | 3 | 0.8402663 | 22.86481 | 184417.138 | 98.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8589944773
2 ^1A1 -459.6901964158
3 ^1A1 -459.6875480173
1 ^3A1 -460.0468034594
2 ^3A1 -459.6228454865
3 ^3A1 -459.4821321670
1 ^1B1 -460.0661200717
2 ^1B1 -459.6844089365
3 ^1B1 -459.5224335589
1 ^3B1 -460.0782902998
2 ^3B1 -459.7366770363
3 ^3B1 -459.5266355840
1 ^1B2 -460.0661200717
2 ^1B2 -459.6844089365
3 ^1B2 -459.5224335589
1 ^3B2 -460.0782902998
2 ^3B2 -459.7366770363
3 ^3B2 -459.5266355840
1 ^1A2 -459.6875489611
2 ^1A2 -459.3591512531
3 ^1A2 -459.3562958709
1 ^3A2 -459.7414913130
2 ^3A2 -459.3945724057
3 ^3A2 -459.3568734185
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 412.534 125.698
Date and time (Linux) : Thu Jan 16 08:25:04 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 53 seconds
Total wall time used in DALTON: 2 minutes 6 seconds
Date and time (Linux) : Thu Jan 16 08:25:04 2020
Host name : nazare094.cluster
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