loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/LIH/DZ/lih_lih-28.out

8019 lines
325 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:20:29 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
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"
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
----------------------------
3 : 0.00000000 0.00000000 -0.35169115 Isotope 1
1 : 0.00000000 0.00000000 2.44830885 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3516911500
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.934691 0.000000 1.000000 0.000000
IC 1.934691 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 261219.49 MHz ( 8.713344 cm-1)
@ Nuclear repulsion energy : 1.071428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 1.39323540 3.54125093 11.81234164
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.03 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: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.486334 -0.581332 -0.168115 -0.068219
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:20:29 2019
Host name : nazare078.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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 -7.94317690372 5.39D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.962933
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97795403401 1.41D-01 -3.48D-02 2 0 0 0
Virial theorem: -V/T = 1.988643
@ MULPOP Li 0.26; H -0.26;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98096956942 2.33D-02 -3.02D-03 2 0 0 0
Virial theorem: -V/T = 1.994359
@ MULPOP Li 0.10; H -0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98111264465 2.65D-03 -1.43D-04 2 0 0 0
Virial theorem: -V/T = 1.994898
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 5 -7.98111506016 3.32D-04 -2.42D-06 2 0 0 0
Virial theorem: -V/T = 1.994869
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 6 -7.98111512236 1.07D-04 -6.22D-08 2 0 0 0
Virial theorem: -V/T = 1.994864
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 7 -7.98111513017 1.44D-05 -7.81D-09 2 0 0 0
Virial theorem: -V/T = 1.994861
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 8 -7.98111513028 1.68D-06 -1.11D-10 2 0 0 0
Virial theorem: -V/T = 1.994861
@ MULPOP Li 0.06; H -0.06;
-----------------------------------------------------------------------------
@ 9 -7.98111513028 2.71D-07 -8.76D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.981115130281 2.71D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.44236640 -0.30657385 0.00369936 0.09942319 0.15122318
0.29817146 0.36970679 0.66381427 0.72582553 0.94049505
2.03493679
2 B1 0.04370952 0.18094980 0.36470587 1.80030080
3 B2 0.04370952 0.18094980 0.36470587 1.80030080
4 A2 0.36970679
E(LUMO) : 0.00369936 au (symmetry 1)
- E(HOMO) : -0.30657385 au (symmetry 1)
------------------------------------------
gap : 0.31027321 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.981115130281
@ Nuclear repulsion: 1.071428571429
@ Electronic energy: -9.052543701710
@ Final gradient norm: 0.000000270762
Date and time (Linux) : Wed Oct 9 17:20:29 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9971 -0.0254 0.1225 -0.0117 -0.3536 -0.2605 -0.0000
2 Li :s -0.0037 0.3368 0.0680 0.0112 -1.2026 -0.7644 -0.0000
3 Li :s -0.0035 0.0989 -0.8339 0.7413 1.5941 0.4325 0.0000
4 Li :pz -0.0162 0.3071 0.1841 -0.3309 0.8401 -0.6902 -0.0000
5 Li :pz 0.0031 -0.0032 0.4963 1.0916 -0.3385 0.2503 -0.0000
6 Li :dxx 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 -0.5000
7 Li :dyy 0.0000 -0.0223 0.0088 -0.0165 -0.0794 -0.2407 0.5000
8 Li :dzz -0.0048 0.0311 -0.0299 0.0161 -0.0711 0.3743 -0.0000
9 H :s 0.0082 0.6890 0.1158 -0.1616 0.0348 0.1693 0.0000
10 H :s 0.0121 -0.1424 0.0609 -0.4690 -0.3922 0.3167 0.0000
11 H :pz -0.0013 -0.0150 -0.0025 0.0069 0.0205 0.0048 0.0000
Orbital 8 9 10 11
1 Li :s 1.4390 -0.4829 -0.2557 -1.1213
2 Li :s 3.6684 -2.7274 -1.2855 -2.9971
3 Li :s -0.0298 -0.4896 0.1745 0.0545
4 Li :pz 2.7111 0.8082 -0.4952 -1.7153
5 Li :pz -0.0294 -0.0908 0.3092 0.1668
6 Li :dxx -0.6747 0.8544 0.4373 0.5515
7 Li :dyy -0.6747 0.8544 0.4373 0.5515
8 Li :dzz 0.6909 1.3096 -0.0063 -0.0912
9 H :s 0.2255 -0.5077 2.4072 -0.0409
10 H :s -4.4954 -0.5990 -2.0479 2.4493
11 H :pz -0.0011 0.0123 -0.0367 -1.2093
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0731 -1.2702 0.1502 -0.2302
2 Li :px 0.9507 0.8602 -0.0511 0.0720
3 Li :dxz -0.0520 0.1160 0.9949 -0.3185
4 H :px 0.0083 -0.0102 -0.0084 1.0680
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0731 -1.2702 0.1502 -0.2302
2 Li :py 0.9507 0.8602 -0.0511 0.0720
3 Li :dyz -0.0520 0.1160 0.9949 -0.3185
4 H :py 0.0083 -0.0102 -0.0084 1.0680
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :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) : Wed Oct 9 17:20:29 2019
Host name : nazare078.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 : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -8.0055143189403299
Iter. 1: Coupled cluster CC2 energy : -8.0055124962847337
Iter. 2: Coupled cluster CC2 energy : -8.0056292277711822
Iter. 3: Coupled cluster CC2 energy : -8.0056402701290565
Iter. 4: Coupled cluster CC2 energy : -8.0056375609440309
Iter. 5: Coupled cluster CC2 energy : -8.0056378311990546
Iter. 6: Coupled cluster CC2 energy : -8.0056378615520831
Iter. 7: Coupled cluster CC2 energy : -8.0056378557217283
CC2 energy converged to within 0.10D-07 is -8.005637855722
Final 2-norm of the CC vector function: 1.37169228D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811151303
Total MP2 energy: -8.0055143189
Total CC2 energy: -8.0056378557
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1427607412 3.8847173800
2 0.2511089551 6.8330222549
3 0.2854148731 7.7665337718
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.862877114482626
@@ 1 2 -7.754528900654167
@@ 1 3 -7.720222982596462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1269 %
Double Excitation Contribution : 3.8731 %
||T1||/||T2|| : 4.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.938136 |
| 1 1 | 3 2 | 12 | | 0.250263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.094861 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.121453 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079007 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.063838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2734 %
Double Excitation Contribution : 2.7266 %
||T1||/||T2|| : 5.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.969298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051103 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118229 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.035847 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.051732 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8287 %
Double Excitation Contribution : 4.1713 %
||T1||/||T2|| : 4.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.264360 |
| 1 1 | 3 2 | 12 | | 0.931727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.104594 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.116647 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082936 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040848
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1231352542 3.3506807124
2 0.2183766100 5.9423298382
3 0.2857576339 7.7758607678
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.882502601500957
@@ 1 2 -7.787261245685507
@@ 1 3 -7.719880221790243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4952 %
Double Excitation Contribution (+/-): 0.0016 % / 0.5031 %
||T1||/||T2|| : 14.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.897088 |
| 1 1 | 2 2 | 11 | | -0.335148 |
| 1 1 | 3 2 | 12 | | 0.204448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040935 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037296 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3994 %
Double Excitation Contribution (+/-): 0.0009 % / 0.5997 %
||T1||/||T2|| : 12.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.308038 |
| 1 1 | 2 2 | 11 | | 0.903323 |
| 1 1 | 3 2 | 12 | | 0.231147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.056204 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.018707 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023780 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.0016 % / 0.9711 %
||T1||/||T2|| : 10.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.272651 |
| 1 1 | 3 2 | 12 | | 0.944018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036651 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.039885 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.055406 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042039 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019725
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1801007661 4.9007911430
2 0.2853552480 7.7649112895
3 0.4515089600 12.2861837837
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.825537089614933
@@ 2 2 -7.720282607727747
@@ 2 3 -7.554128895761714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4333 %
Double Excitation Contribution : 4.5667 %
||T1||/||T2|| : 4.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.911110 |
| 2 1 | 2 2 | 6 | | -0.348408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.098598 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.123245 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086425 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067490 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9707 %
Double Excitation Contribution : 4.0293 %
||T1||/||T2|| : 4.8804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.350668 |
| 2 1 | 2 2 | 6 | | 0.913488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068058 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.085444 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.094773 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.095209 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8148 %
Double Excitation Contribution : 3.1852 %
||T1||/||T2|| : 5.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.049281 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.044085 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.060976 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084646 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.078380 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035694
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1618282606 4.4035709761
2 0.2743198170 7.4646219363
3 0.4049653178 11.0196668539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843809595088469
@@ 2 2 -7.731318038738683
@@ 2 3 -7.600672537938276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4207 %
Double Excitation Contribution (+/-): 0.0012 % / 0.5780 %
||T1||/||T2|| : 13.1005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.863225 |
| 2 1 | 2 2 | 6 | | -0.460434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030647 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045520 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030046 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.0012 % / 0.8326 %
||T1||/||T2|| : 10.9056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.484147 |
| 2 1 | 2 2 | 6 | | 0.850156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027334 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039338 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023453 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020230 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.032551 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.043749 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029874 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3783 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6206 %
||T1||/||T2|| : 12.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.246863 |
| 2 1 | 3 2 | 7 | | -0.961727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021324 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019147 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035060 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040102 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031078 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015770
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1801007661 4.9007911430
2 0.2853552480 7.7649112895
3 0.4515089600 12.2861837837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.825537089614934
@@ 3 2 -7.720282607727749
@@ 3 3 -7.554128895761714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4333 %
Double Excitation Contribution : 4.5667 %
||T1||/||T2|| : 4.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.911110 |
| 3 1 | 2 2 | 6 | | -0.348408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.098598 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.123245 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086425 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067490 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9707 %
Double Excitation Contribution : 4.0293 %
||T1||/||T2|| : 4.8804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.350668 |
| 3 1 | 2 2 | 6 | | 0.913488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068058 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.085444 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.094773 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.095209 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8148 %
Double Excitation Contribution : 3.1852 %
||T1||/||T2|| : 5.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.049281 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.044085 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.060976 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084646 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.078380 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1618282606 4.4035709761
2 0.2743198170 7.4646219363
3 0.4049653178 11.0196668539
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843809595088469
@@ 3 2 -7.731318038738685
@@ 3 3 -7.600672537938276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4207 %
Double Excitation Contribution (+/-): 0.0012 % / 0.5780 %
||T1||/||T2|| : 13.1005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.863225 |
| 3 1 | 2 2 | 6 | | -0.460434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030647 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045520 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030046 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.0012 % / 0.8326 %
||T1||/||T2|| : 10.9056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.484147 |
| 3 1 | 2 2 | 6 | | 0.850156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027334 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039338 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023453 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020230 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.032551 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.043749 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029874 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3783 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6206 %
||T1||/||T2|| : 12.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.246863 |
| 3 1 | 3 2 | 7 | | -0.961727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021324 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019147 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035060 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040102 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031078 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015770
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4384911327 11.9319506838
2 0.7012687275 19.0824927780
3 0.8378070131 22.7978885270
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.567146723048168
@@ 4 2 -7.304369128236966
@@ 4 3 -7.167830842631968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2490 %
Double Excitation Contribution : 4.7510 %
||T1||/||T2|| : 4.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.975955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.053047 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044339 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044339 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052929 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.089777 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.103117 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.101761 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2422 %
Double Excitation Contribution : 99.7578 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.049212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009842
Printed all double excitations greater than 0.199758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4372216995 11.8974076501
2 0.7005667340 19.0633905635
3 0.8378070127 22.7978885177
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.568416156217380
@@ 4 2 -7.305071121725527
@@ 4 3 -7.167830842974430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3626 %
Double Excitation Contribution (+/-): 0.0009 % / 0.6364 %
||T1||/||T2|| : 12.4857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.996808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.035773 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.046608 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.038338 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0056378557217283
Iter. 1: Coupled cluster CCSD energy : -8.0114136205216706
Iter. 2: Coupled cluster CCSD energy : -8.0137772392244120
Iter. 3: Coupled cluster CCSD energy : -8.0139045662285486
Iter. 4: Coupled cluster CCSD energy : -8.0139744042594181
Iter. 5: Coupled cluster CCSD energy : -8.0139663557342384
Iter. 6: Coupled cluster CCSD energy : -8.0139652178595693
Iter. 7: Coupled cluster CCSD energy : -8.0139675327216686
Iter. 8: Coupled cluster CCSD energy : -8.0139680761083607
Iter. 9: Coupled cluster CCSD energy : -8.0139680328820386
Iter. 10: Coupled cluster CCSD energy : -8.0139680176444816
Iter. 11: Coupled cluster CCSD energy : -8.0139680211624320
CCSD energy converged to within 0.10D-07 is -8.013968021162
Final 2-norm of the CC vector function: 3.91814167D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0056378557
Total CCSD energy: -8.0139680212
+--------------------------------------------+
! 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: 264
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 0.1335511262 3.6341110060
2 0.2419392676 6.5835023674
3 0.2785774106 7.5804769513
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.880416894989592
@@ 1 2 -7.772028753516501
@@ 1 3 -7.735390610589731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9880 %
Double Excitation Contribution : 9.0120 %
||T1||/||T2|| : 3.1775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.908890 |
| 1 1 | 3 2 | 12 | | 0.249397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.117650 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.177909 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.136920 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190775
Printed all double excitations greater than 0.060040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9457 %
Double Excitation Contribution : 7.0543 %
||T1||/||T2|| : 3.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091046 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169431 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104163 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192817
Printed all double excitations greater than 0.053120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5938 %
Double Excitation Contribution : 8.4062 %
||T1||/||T2|| : 3.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.272463 |
| 1 1 | 3 2 | 12 | | 0.904919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.119940 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.160765 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.134162 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.129474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057987
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1201109355 3.2683848148
2 0.2154055913 5.8614843064
3 0.2782189038 7.5707214845
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893857085620709
@@ 1 2 -7.798562429843454
@@ 1 3 -7.735749117411109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7458 %
Double Excitation Contribution (+/-): 0.0022 % / 1.2520 %
||T1||/||T2|| : 8.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.904281 |
| 1 1 | 2 2 | 11 | | -0.304640 |
| 1 1 | 3 2 | 12 | | 0.217558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059981 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056899 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5590 %
Double Excitation Contribution (+/-): 0.0009 % / 1.4401 %
||T1||/||T2|| : 8.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.252895 |
| 1 1 | 2 2 | 11 | | 0.917001 |
| 1 1 | 3 2 | 12 | | 0.228301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078802 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025488 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044590 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7553 %
Double Excitation Contribution (+/-): 0.0020 % / 2.2427 %
||T1||/||T2|| : 6.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.282162 |
| 1 1 | 3 2 | 12 | | 0.933253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039029 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.059292 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.081333 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.068139 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029965
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1709058040 4.6505834959
2 0.2767741190 7.5314068903
3 0.4416299517 12.0173622952
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843062217179960
@@ 2 2 -7.737193902204139
@@ 2 3 -7.572338069428862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4588 %
Double Excitation Contribution : 9.5412 %
||T1||/||T2|| : 3.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879136 |
| 2 1 | 2 2 | 6 | | -0.358089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.120805 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164585 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130031 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127394 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065930 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190220
Printed all double excitations greater than 0.061778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1210 %
Double Excitation Contribution : 8.8790 %
||T1||/||T2|| : 3.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.368716 |
| 2 1 | 2 2 | 6 | | 0.879060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076503 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121220 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146157 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145439 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.127980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5065 %
Double Excitation Contribution : 8.4935 %
||T1||/||T2|| : 3.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.953145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.107902 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160284 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144398 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191318
Printed all double excitations greater than 0.058287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1562052401 4.2505608041
2 0.2677172919 7.2849580886
3 0.3985992351 10.8464369310
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857762781056847
@@ 2 2 -7.746250729296824
@@ 2 3 -7.615368786102022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2525 %
Double Excitation Contribution (+/-): 0.0016 % / 1.7458 %
||T1||/||T2|| : 7.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.861442 |
| 2 1 | 2 2 | 6 | | -0.456022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050103 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071277 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054453 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057286 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030101 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028294 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9481 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0504 %
||T1||/||T2|| : 6.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.474930 |
| 2 1 | 2 2 | 6 | | 0.851004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031728 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047036 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033785 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036880 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.051961 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071259 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055396 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1486 %
Double Excitation Contribution (+/-): 0.0013 % / 1.8501 %
||T1||/||T2|| : 7.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.217721 |
| 2 1 | 3 2 | 7 | | -0.963151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030541 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029348 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027594 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060936 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071488 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055405 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027213
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1709058040 4.6505834959
2 0.2767741190 7.5314068903
3 0.4416299517 12.0173622952
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843062217179961
@@ 3 2 -7.737193902204143
@@ 3 3 -7.572338069428861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4588 %
Double Excitation Contribution : 9.5412 %
||T1||/||T2|| : 3.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879136 |
| 3 1 | 2 2 | 6 | | -0.358089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.120805 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164585 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130031 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127394 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065930 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.190220
Printed all double excitations greater than 0.061778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1210 %
Double Excitation Contribution : 8.8790 %
||T1||/||T2|| : 3.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.368716 |
| 3 1 | 2 2 | 6 | | 0.879060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076503 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121220 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146157 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145439 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.127980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5065 %
Double Excitation Contribution : 8.4935 %
||T1||/||T2|| : 3.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.953145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.107902 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160284 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144398 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191318
Printed all double excitations greater than 0.058287
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1562052401 4.2505608041
2 0.2677172919 7.2849580886
3 0.3985992351 10.8464369310
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857762781056847
@@ 3 2 -7.746250729296822
@@ 3 3 -7.615368786102024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2525 %
Double Excitation Contribution (+/-): 0.0016 % / 1.7458 %
||T1||/||T2|| : 7.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.861442 |
| 3 1 | 2 2 | 6 | | -0.456022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050103 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071277 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054453 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057286 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030101 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028294 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9481 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0504 %
||T1||/||T2|| : 6.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.474930 |
| 3 1 | 2 2 | 6 | | 0.851004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031728 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047036 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033785 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036880 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.051961 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071259 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055396 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1486 %
Double Excitation Contribution (+/-): 0.0013 % / 1.8501 %
||T1||/||T2|| : 7.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.217721 |
| 3 1 | 3 2 | 7 | | -0.963151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030541 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029348 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027594 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060936 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071488 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055405 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027213
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4265701634 11.6075646076
2 0.5922704548 16.1164989027
3 0.6878389252 18.7170492673
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.587397857806064
@@ 4 2 -7.421697566327648
@@ 4 3 -7.326129095993526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3484 %
Double Excitation Contribution : 10.6516 %
||T1||/||T2|| : 2.8962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066273 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.118858 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159203 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137411 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.189049
Printed all double excitations greater than 0.065274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8400 %
Double Excitation Contribution : 99.1600 %
||T1||/||T2|| : 0.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.091651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578165 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433414 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258903 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433414 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212982 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.018331
Printed all double excitations greater than 0.199158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630049 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.305963 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630048 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.305963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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 0.4272698551 11.6266041891
2 0.5767042229 15.6929201853
3 0.6927860598 18.8516676474
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.586698166037604
@@ 4 2 -7.437263798245668
@@ 4 3 -7.321181961403346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8514 %
Double Excitation Contribution (+/-): 0.0011 % / 2.1475 %
||T1||/||T2|| : 6.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063084 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.083848 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071285 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0036 % / 99.9964 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.570991 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438631 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.275726 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438626 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250151 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.275734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1717 %
Double Excitation Contribution (+/-): 0.0015 % / 99.8268 %
||T1||/||T2|| : 0.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.041434 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628379 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.302800 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628362 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.302816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.008287
Printed all double excitations greater than 0.199828
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0139680211624320
Iter. 1: Coupled cluster CC3 energy : -8.0139807663058011
Iter. 2: Coupled cluster CC3 energy : -8.0139830427223693
Iter. 3: Coupled cluster CC3 energy : -8.0139839270295106
Iter. 4: Coupled cluster CC3 energy : -8.0139842702357473
Iter. 5: Coupled cluster CC3 energy : -8.0139843311660570
Iter. 6: Coupled cluster CC3 energy : -8.0139843132785433
Iter. 7: Coupled cluster CC3 energy : -8.0139843142116902
CC3 energy converged to within 0.10D-07 is -8.013984314212
Final 2-norm of the CC vector function: 2.94253776D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0139680212
Total CC3 energy: -8.0139843142
+--------------------------------------------+
! 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: 264
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= 0.278577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1334742050 3.6320178750
2 0.2419322128 6.5833103952
3 0.2785435801 7.5795563786
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.880510109187562
@@ 1 2 -7.772052101415598
@@ 1 3 -7.735440734065381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9437 %
Double Excitation Contribution : 9.0563 %
||T1||/||T2|| : 3.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.908579 |
| 1 1 | 3 2 | 12 | | 0.249488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9264 %
Double Excitation Contribution : 7.0736 %
||T1||/||T2|| : 3.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091263 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169715 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104328 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5601 %
Double Excitation Contribution : 8.4399 %
||T1||/||T2|| : 3.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.272692 |
| 1 1 | 3 2 | 12 | | 0.904762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.120305 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.161147 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.134451 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.129577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191374
Printed all double excitations greater than 0.058103
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= 0.278544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133474 3.632018
2 0.241932 6.583310
3 0.278544 7.579556
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.735440733681417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9437 %
Double Excitation Contribution : 9.0563 %
||T1||/||T2|| : 3.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.908579 |
| 1 1 | 3 2 | 12 | | 0.249488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9264 %
Double Excitation Contribution : 7.0736 %
||T1||/||T2|| : 3.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091263 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169715 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104328 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5601 %
Double Excitation Contribution : 8.4399 %
||T1||/||T2|| : 3.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.272692 |
| 1 1 | 3 2 | 12 | | 0.904762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.120305 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.161147 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.134451 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.129577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191374
Printed all double excitations greater than 0.058103
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= 0.241932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133475 3.632034
2 0.241932 6.583308
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.772052181376599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9437 %
Double Excitation Contribution : 9.0563 %
||T1||/||T2|| : 3.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.908579 |
| 1 1 | 3 2 | 12 | | 0.249489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9264 %
Double Excitation Contribution : 7.0736 %
||T1||/||T2|| : 3.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.942193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.091263 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.169715 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104328 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133477 3.632082
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.880507770509238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9437 %
Double Excitation Contribution : 9.0563 %
||T1||/||T2|| : 3.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.908579 |
| 1 1 | 3 2 | 12 | | 0.249489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.118044 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.178402 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.137216 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.124931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060187
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.278219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201283627 3.2688590321
2 0.2154231540 5.8619622110
3 0.2781853577 7.5698086511
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.893855951506508
@@ 1 2 -7.798561160220449
@@ 1 3 -7.735798956468740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7407 %
Double Excitation Contribution (+/-): 0.0023 % / 1.2570 %
||T1||/||T2|| : 8.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.904268 |
| 1 1 | 2 2 | 11 | | -0.304473 |
| 1 1 | 3 2 | 12 | | 0.217770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4442 %
||T1||/||T2|| : 8.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.252725 |
| 1 1 | 2 2 | 11 | | 0.917000 |
| 1 1 | 3 2 | 12 | | 0.228361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078978 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025537 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044626 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7447 %
Double Excitation Contribution (+/-): 0.0021 % / 2.2532 %
||T1||/||T2|| : 6.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.282263 |
| 1 1 | 3 2 | 12 | | 0.933140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039118 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.059528 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.081548 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.068298 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030035
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= 0.278185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120128 3.268859
2 0.215423 5.861962
3 0.278185 7.569809
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.735798956740241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7407 %
Double Excitation Contribution (+/-): 0.0023 % / 1.2570 %
||T1||/||T2|| : 8.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.904268 |
| 1 1 | 2 2 | 11 | | -0.304473 |
| 1 1 | 3 2 | 12 | | 0.217770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4442 %
||T1||/||T2|| : 8.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.252725 |
| 1 1 | 2 2 | 11 | | 0.917000 |
| 1 1 | 3 2 | 12 | | 0.228361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078978 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025537 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044626 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7447 %
Double Excitation Contribution (+/-): 0.0021 % / 2.2532 %
||T1||/||T2|| : 6.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.282263 |
| 1 1 | 3 2 | 12 | | 0.933140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039118 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.059528 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.081548 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.068298 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030035
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= 0.215423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120128 3.268841
2 0.215423 5.861949
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.798561657746632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7407 %
Double Excitation Contribution (+/-): 0.0023 % / 1.2570 %
||T1||/||T2|| : 8.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.904268 |
| 1 1 | 2 2 | 11 | | -0.304473 |
| 1 1 | 3 2 | 12 | | 0.217770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4442 %
||T1||/||T2|| : 8.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.252723 |
| 1 1 | 2 2 | 11 | | 0.917001 |
| 1 1 | 3 2 | 12 | | 0.228360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.078977 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.025537 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044626 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120127 3.268814
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.893857622467211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7407 %
Double Excitation Contribution (+/-): 0.0023 % / 1.2570 %
||T1||/||T2|| : 8.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.904268 |
| 1 1 | 2 2 | 11 | | -0.304473 |
| 1 1 | 3 2 | 12 | | 0.217770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060136 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057026 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.441630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1708626691 4.6494097365
2 0.2767190560 7.5299085518
3 0.4416132148 12.0169068601
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843121645094542
@@ 2 2 -7.737265258182805
@@ 2 3 -7.572371099410938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.878816 |
| 2 1 | 2 2 | 6 | | -0.358383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0924 %
Double Excitation Contribution : 8.9076 %
||T1||/||T2|| : 3.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.369058 |
| 2 1 | 2 2 | 6 | | 0.878754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4757 %
Double Excitation Contribution : 8.5243 %
||T1||/||T2|| : 3.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.952995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058393
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= 0.441613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170863 4.649410
2 0.276719 7.529909
3 0.441613 12.016907
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.572371099286473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.878816 |
| 2 1 | 2 2 | 6 | | -0.358383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0924 %
Double Excitation Contribution : 8.9076 %
||T1||/||T2|| : 3.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.369058 |
| 2 1 | 2 2 | 6 | | 0.878754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4757 %
Double Excitation Contribution : 8.5243 %
||T1||/||T2|| : 3.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.952995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058393
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= 0.276719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170865 4.649470
2 0.276721 7.529973
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.737262888780664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.878822 |
| 2 1 | 2 2 | 6 | | -0.358371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0924 %
Double Excitation Contribution : 8.9076 %
||T1||/||T2|| : 3.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.369045 |
| 2 1 | 2 2 | 6 | | 0.878759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076715 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121534 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146413 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145616 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059691
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170866 4.649506
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.843118123769027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.878822 |
| 2 1 | 2 2 | 6 | | -0.358371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.398599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561848820 4.2500068310
2 0.2676892612 7.2841953341
3 0.3985796437 10.8459038234
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857799432245707
@@ 2 2 -7.746295053058770
@@ 2 3 -7.615404670497643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.861281 |
| 2 1 | 2 2 | 6 | | -0.456247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9405 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0580 %
||T1||/||T2|| : 6.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.475119 |
| 2 1 | 2 2 | 6 | | 0.850874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution (+/-): 0.0014 % / 1.8588 %
||T1||/||T2|| : 7.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.217543 |
| 2 1 | 3 2 | 7 | | -0.963152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027278
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= 0.398580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156185 4.250007
2 0.267689 7.284195
3 0.398580 10.845904
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.615404670640004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.861281 |
| 2 1 | 2 2 | 6 | | -0.456247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9405 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0580 %
||T1||/||T2|| : 6.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.475119 |
| 2 1 | 2 2 | 6 | | 0.850874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution (+/-): 0.0014 % / 1.8588 %
||T1||/||T2|| : 7.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.217543 |
| 2 1 | 3 2 | 7 | | -0.963152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027278
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= 0.267689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156184 4.249987
2 0.267689 7.284179
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.746295662026073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.861285 |
| 2 1 | 2 2 | 6 | | -0.456240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9405 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0580 %
||T1||/||T2|| : 6.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.475112 |
| 2 1 | 2 2 | 6 | | 0.850878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052121 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071372 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055500 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156184 4.249972
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.857800711243842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.861285 |
| 2 1 | 2 2 | 6 | | -0.456240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.441630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1708626691 4.6494097365
2 0.2767190560 7.5299085518
3 0.4416132148 12.0169068601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843121645094542
@@ 3 2 -7.737265258182805
@@ 3 3 -7.572371099410938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.878816 |
| 3 1 | 2 2 | 6 | | -0.358383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0924 %
Double Excitation Contribution : 8.9076 %
||T1||/||T2|| : 3.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.369058 |
| 3 1 | 2 2 | 6 | | 0.878754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4757 %
Double Excitation Contribution : 8.5243 %
||T1||/||T2|| : 3.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.952995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058393
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= 0.441613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170863 4.649410
2 0.276719 7.529909
3 0.441613 12.016907
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.572371099286473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.878816 |
| 3 1 | 2 2 | 6 | | -0.358383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121165 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164881 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130252 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127451 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066139 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0924 %
Double Excitation Contribution : 8.9076 %
||T1||/||T2|| : 3.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.369058 |
| 3 1 | 2 2 | 6 | | 0.878754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076717 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121533 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146412 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145615 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4757 %
Double Excitation Contribution : 8.5243 %
||T1||/||T2|| : 3.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.952995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108207 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.160602 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.144671 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.144569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058393
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= 0.276719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170865 4.649470
2 0.276721 7.529973
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.737262888780664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.878822 |
| 3 1 | 2 2 | 6 | | -0.358371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0924 %
Double Excitation Contribution : 8.9076 %
||T1||/||T2|| : 3.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.369045 |
| 3 1 | 2 2 | 6 | | 0.878759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076715 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.121534 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.146413 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.145616 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059691
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170866 4.649506
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.843118123769027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4241 %
Double Excitation Contribution : 9.5759 %
||T1||/||T2|| : 3.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.878822 |
| 3 1 | 2 2 | 6 | | -0.358371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.121166 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.164882 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.130253 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.127452 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066137 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.071643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.398599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561848820 4.2500068310
2 0.2676892612 7.2841953341
3 0.3985796437 10.8459038234
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857799432245707
@@ 3 2 -7.746295053058772
@@ 3 3 -7.615404670497643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.861281 |
| 3 1 | 2 2 | 6 | | -0.456247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9405 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0580 %
||T1||/||T2|| : 6.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.475119 |
| 3 1 | 2 2 | 6 | | 0.850874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution (+/-): 0.0014 % / 1.8588 %
||T1||/||T2|| : 7.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.217543 |
| 3 1 | 3 2 | 7 | | -0.963152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027278
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= 0.398580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156185 4.250007
2 0.267689 7.284195
3 0.398580 10.845904
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.615404670640003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.861281 |
| 3 1 | 2 2 | 6 | | -0.456247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054560 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030198 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028370 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9405 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0580 %
||T1||/||T2|| : 6.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.475119 |
| 3 1 | 2 2 | 6 | | 0.850874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052120 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071371 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055499 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution (+/-): 0.0014 % / 1.8588 %
||T1||/||T2|| : 7.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.217543 |
| 3 1 | 3 2 | 7 | | -0.963152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030691 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029451 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027613 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.061137 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.071623 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.055492 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027278
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= 0.267689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156184 4.249987
2 0.267689 7.284179
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.746295662026073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.861285 |
| 3 1 | 2 2 | 6 | | -0.456240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9405 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0580 %
||T1||/||T2|| : 6.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.475112 |
| 3 1 | 2 2 | 6 | | 0.850878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031861 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047167 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033853 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036908 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.052121 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.071372 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.055500 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.054992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028702
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156184 4.249972
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.857800711243843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2455 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7528 %
||T1||/||T2|| : 7.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.861285 |
| 3 1 | 2 2 | 6 | | -0.456240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.050268 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.071420 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.054561 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.057316 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030197 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028369 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.687839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4265295970 11.6064607419
2 0.5911115427 16.0849632991
3 0.6866941426 18.6858981479
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.587454717176289
@@ 4 2 -7.422872771522617
@@ 4 3 -7.327290171652399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3070 %
Double Excitation Contribution : 10.6930 %
||T1||/||T2|| : 2.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066464 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119132 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159428 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137554 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.189005
Printed all double excitations greater than 0.065400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8476 %
Double Excitation Contribution : 99.1524 %
||T1||/||T2|| : 0.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.092065 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578911 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433602 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258009 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433602 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212832 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.018413
Printed all double excitations greater than 0.199151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630540 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.305057 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630540 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.305057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.686694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426530 11.606461
2 0.591112 16.084974
3 0.686695 18.685909
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.327289778765028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3070 %
Double Excitation Contribution : 10.6930 %
||T1||/||T2|| : 2.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066464 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119132 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159429 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137554 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.189005
Printed all double excitations greater than 0.065400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8476 %
Double Excitation Contribution : 99.1524 %
||T1||/||T2|| : 0.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.092065 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578911 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433602 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258009 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433602 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212832 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.018413
Printed all double excitations greater than 0.199151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630540 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.305057 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630540 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.305057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.591112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426531 11.606498
2 0.591145 16.085861
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.422839786452545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3073 %
Double Excitation Contribution : 10.6927 %
||T1||/||T2|| : 2.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066460 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119135 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159431 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137557 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.189005
Printed all double excitations greater than 0.065399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8473 %
Double Excitation Contribution : 99.1527 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.092050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.578912 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.433603 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.258010 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.433603 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.212834 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.258010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.018410
Printed all double excitations greater than 0.199151
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426533 11.606560
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.587451064230198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3077 %
Double Excitation Contribution : 10.6923 %
||T1||/||T2|| : 2.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945027 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.066450 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.119130 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.159429 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.137551 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.130680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.189006
Printed all double excitations greater than 0.065398
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.692786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4272600424 11.6263371714
2 0.5755116086 15.6604674995
3 0.6916481181 18.8207026784
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.586724271810194
@@ 4 2 -7.438472705589386
@@ 4 3 -7.322336196158597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8430 %
Double Excitation Contribution (+/-): 0.0011 % / 2.1559 %
||T1||/||T2|| : 6.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0035 % / 99.9965 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.571682 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438914 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.274853 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438914 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250380 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.274854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1715 %
Double Excitation Contribution (+/-): 0.0015 % / 99.8270 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.041406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628855 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301919 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628854 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.008281
Printed all double excitations greater than 0.199828
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= 0.691648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427260 11.626337
2 0.575512 15.660479
3 0.691649 18.820713
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.322335808204040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8430 %
Double Excitation Contribution (+/-): 0.0011 % / 2.1559 %
||T1||/||T2|| : 6.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0035 % / 99.9965 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.571682 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438914 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.274853 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438914 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250380 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.274854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1715 %
Double Excitation Contribution (+/-): 0.0015 % / 99.8270 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.041406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628855 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301919 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628854 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.008281
Printed all double excitations greater than 0.199828
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= 0.575512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427259 11.626309
2 0.575553 15.661583
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.438431696099091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8430 %
Double Excitation Contribution (+/-): 0.0011 % / 2.1559 %
||T1||/||T2|| : 6.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0035 % / 99.9965 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.571682 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.438914 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.274853 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.438914 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.250380 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.274854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427258 11.626276
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.586726536112806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8430 %
Double Excitation Contribution (+/-): 0.0011 % / 2.1559 %
||T1||/||T2|| : 6.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.989156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.063293 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.084036 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.071411 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9811151303
Total MP2 energy: -8.0055143189
Total CC2 energy: -8.0056378557
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1427607 | 3.88472 | 31332.361 | 96.13 |
| ^1A1 | 2 | 0.2511090 | 6.83302 | 55112.045 | 97.27 |
| ^1A1 | 3 | 0.2854149 | 7.76653 | 62641.323 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1231353 | 3.35068 | 27025.064 | 99.50 |
| ^3A1 | 2 | 0.2183766 | 5.94233 | 47928.126 | 99.40 |
| ^3A1 | 3 | 0.2857576 | 7.77586 | 62716.551 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1801008 | 4.90079 | 39527.549 | 95.43 |
| ^1B1 | 2 | 0.2853552 | 7.76491 | 62628.237 | 95.97 |
| ^1B1 | 3 | 0.4515090 | 12.28618 | 99094.762 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1618283 | 4.40357 | 35517.198 | 99.42 |
| ^3B1 | 2 | 0.2743198 | 7.46462 | 60206.240 | 99.17 |
| ^3B1 | 3 | 0.4049653 | 11.01967 | 88879.613 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1801008 | 4.90079 | 39527.549 | 95.43 |
| ^1B2 | 2 | 0.2853552 | 7.76491 | 62628.237 | 95.97 |
| ^1B2 | 3 | 0.4515090 | 12.28618 | 99094.762 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1618283 | 4.40357 | 35517.198 | 99.42 |
| ^3B2 | 2 | 0.2743198 | 7.46462 | 60206.240 | 99.17 |
| ^3B2 | 3 | 0.4049653 | 11.01967 | 88879.613 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4384911 | 11.93195 | 96237.679 | 95.25 |
| ^1A2 | 2 | 0.7012687 | 19.08249 | 153910.694 | 0.24 |
| ^1A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4372217 | 11.89741 | 95959.070 | 99.36 |
| ^3A2 | 2 | 0.7005667 | 19.06339 | 153756.624 | 0.00 |
| ^3A2 | 3 | 0.8378070 | 22.79789 | 183877.384 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8628771145
2 ^1A1 -7.7545289007
3 ^1A1 -7.7202229826
1 ^3A1 -7.8825026015
2 ^3A1 -7.7872612457
3 ^3A1 -7.7198802218
1 ^1B1 -7.8255370896
2 ^1B1 -7.7202826077
3 ^1B1 -7.5541288958
1 ^3B1 -7.8438095951
2 ^3B1 -7.7313180387
3 ^3B1 -7.6006725379
1 ^1B2 -7.8255370896
2 ^1B2 -7.7202826077
3 ^1B2 -7.5541288958
1 ^3B2 -7.8438095951
2 ^3B2 -7.7313180387
3 ^3B2 -7.6006725379
1 ^1A2 -7.5671467230
2 ^1A2 -7.3043691282
3 ^1A2 -7.1678308426
1 ^3A2 -7.5684161562
2 ^3A2 -7.3050711217
3 ^3A2 -7.1678308430
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0056378557
Total CCSD energy: -8.0139680212
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1335511 | 3.63411 | 29311.084 | 90.99 |
| ^1A1 | 2 | 0.2419393 | 6.58350 | 53099.531 | 92.95 |
| ^1A1 | 3 | 0.2785774 | 7.58048 | 61140.674 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1201109 | 3.26838 | 26361.303 | 98.75 |
| ^3A1 | 2 | 0.2154056 | 5.86148 | 47276.062 | 98.56 |
| ^3A1 | 3 | 0.2782189 | 7.57072 | 61061.991 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1709058 | 4.65058 | 37509.488 | 90.46 |
| ^1B1 | 2 | 0.2767741 | 7.53141 | 60744.897 | 91.12 |
| ^1B1 | 3 | 0.4416300 | 12.01736 | 96926.570 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1562052 | 4.25056 | 34283.087 | 98.25 |
| ^3B1 | 2 | 0.2677173 | 7.28496 | 58757.153 | 97.95 |
| ^3B1 | 3 | 0.3985992 | 10.84644 | 87482.419 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1709058 | 4.65058 | 37509.488 | 90.46 |
| ^1B2 | 2 | 0.2767741 | 7.53141 | 60744.897 | 91.12 |
| ^1B2 | 3 | 0.4416300 | 12.01736 | 96926.570 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1562052 | 4.25056 | 34283.087 | 98.25 |
| ^3B2 | 2 | 0.2677173 | 7.28496 | 58757.153 | 97.95 |
| ^3B2 | 3 | 0.3985992 | 10.84644 | 87482.419 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4265702 | 11.60756 | 93621.328 | 89.35 |
| ^1A2 | 2 | 0.5922705 | 16.11650 | 129988.339 | 0.84 |
| ^1A2 | 3 | 0.6878389 | 18.71705 | 150963.193 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4272699 | 11.62660 | 93774.893 | 97.85 |
| ^3A2 | 2 | 0.5767042 | 15.69292 | 126571.946 | 0.00 |
| ^3A2 | 3 | 0.6927861 | 18.85167 | 152048.964 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8804168950
2 ^1A1 -7.7720287535
3 ^1A1 -7.7353906106
1 ^3A1 -7.8938570856
2 ^3A1 -7.7985624298
3 ^3A1 -7.7357491174
1 ^1B1 -7.8430622172
2 ^1B1 -7.7371939022
3 ^1B1 -7.5723380694
1 ^3B1 -7.8577627811
2 ^3B1 -7.7462507293
3 ^3B1 -7.6153687861
1 ^1B2 -7.8430622172
2 ^1B2 -7.7371939022
3 ^1B2 -7.5723380694
1 ^3B2 -7.8577627811
2 ^3B2 -7.7462507293
3 ^3B2 -7.6153687861
1 ^1A2 -7.5873978578
2 ^1A2 -7.4216975663
3 ^1A2 -7.3261290960
1 ^3A2 -7.5866981660
2 ^3A2 -7.4372637982
3 ^3A2 -7.3211819614
Total SCF energy: -7.9811151303
Total RSTAR energy: -8.0139680212
Total CC3 energy: -8.0139843142
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1334765 | 3.63208 | 29294.715 | 90.94 |
| ^1A1 | 2 | 0.2419321 | 6.58331 | 53097.965 | 92.93 |
| ^1A1 | 3 | 0.2785436 | 7.57956 | 61133.249 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1201267 | 3.26881 | 26364.761 | 98.74 |
| ^3A1 | 2 | 0.2154227 | 5.86195 | 47279.808 | 98.55 |
| ^3A1 | 3 | 0.2781854 | 7.56981 | 61054.628 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1708662 | 4.64951 | 37500.794 | 90.42 |
| ^1B1 | 2 | 0.2767214 | 7.52997 | 60733.332 | 91.09 |
| ^1B1 | 3 | 0.4416132 | 12.01691 | 96922.897 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1561836 | 4.24997 | 34278.338 | 98.25 |
| ^3B1 | 2 | 0.2676887 | 7.28418 | 58750.868 | 97.94 |
| ^3B1 | 3 | 0.3985796 | 10.84590 | 87478.120 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1708662 | 4.64951 | 37500.794 | 90.42 |
| ^1B2 | 2 | 0.2767214 | 7.52997 | 60733.332 | 91.09 |
| ^1B2 | 3 | 0.4416132 | 12.01691 | 96922.897 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1561836 | 4.24997 | 34278.338 | 98.25 |
| ^3B2 | 2 | 0.2676887 | 7.28418 | 58750.868 | 97.94 |
| ^3B2 | 3 | 0.3985796 | 10.84590 | 87478.120 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4265332 | 11.60656 | 93613.227 | 89.31 |
| ^1A2 | 2 | 0.5911445 | 16.08586 | 129741.226 | 0.85 |
| ^1A2 | 3 | 0.6866945 | 18.68591 | 150712.029 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4272578 | 11.62628 | 93772.242 | 97.84 |
| ^3A2 | 2 | 0.5755526 | 15.66158 | 126319.198 | 0.00 |
| ^3A2 | 3 | 0.6916485 | 18.82071 | 151799.299 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8805077705
2 ^1A1 -7.7720521814
3 ^1A1 -7.7354407337
1 ^3A1 -7.8938576225
2 ^3A1 -7.7985616577
3 ^3A1 -7.7357989567
1 ^1B1 -7.8431181238
2 ^1B1 -7.7372628888
3 ^1B1 -7.5723710993
1 ^3B1 -7.8578007112
2 ^3B1 -7.7462956620
3 ^3B1 -7.6154046706
1 ^1B2 -7.8431181238
2 ^1B2 -7.7372628888
3 ^1B2 -7.5723710993
1 ^3B2 -7.8578007112
2 ^3B2 -7.7462956620
3 ^3B2 -7.6154046706
1 ^1A2 -7.5874510642
2 ^1A2 -7.4228397865
3 ^1A2 -7.3272897788
1 ^3A2 -7.5867265361
2 ^3A2 -7.4384316961
3 ^3A2 -7.3223358082
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 173.389 26.190
Date and time (Linux) : Wed Oct 9 17:20:55 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 53 seconds
Total wall time used in DALTON: 26.24 seconds
Date and time (Linux) : Wed Oct 9 17:20:55 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink