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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 10:20:11 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09524518 Isotope 1
1 : 0.00000000 0.00000000 -3.30475482 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.171068 0.000000 1.000000 0.000000
IC 3.171068 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 159371.86 MHz ( 5.316073 cm-1)
@ Nuclear repulsion energy : 5.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.68558685 -4.28433414 -14.29100042
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254775 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.28 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
-0.340408 -0.222224 -0.194063 -0.021712
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 10:20:11 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.960920881 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004074
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.020756765 2.47D-01 -5.98D-02 5 2 2 0
Virial theorem: -V/T = 1.999975
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.024654639 7.32D-02 -3.90D-03 5 2 2 0
Virial theorem: -V/T = 2.001229
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.025104167 1.67D-02 -4.50D-04 5 2 2 0
Virial theorem: -V/T = 2.000854
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.025161506 4.71D-03 -5.73D-05 5 2 2 0
Virial theorem: -V/T = 2.000878
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.025166220 1.32D-03 -4.71D-06 5 2 2 0
Virial theorem: -V/T = 2.000885
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.025166485 1.20D-04 -2.64D-07 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.025166487 2.82D-05 -2.13D-09 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.025166487 4.75D-06 -9.98D-11 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.025166487 8.14D-07 -2.44D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.025166487043 8.14D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86326378 -10.58057066 -8.04701869 -1.06080413 -0.51995420
0.00394378 0.30891797 0.36740547 0.48767616 0.66847168
0.74135727 1.25589185 1.45861513 1.77372966 1.89461525
2.24198140 2.24911507 2.39451476 2.70117982 3.38598747
4.01488012 4.32137802 4.67164410 4.69367177 5.46733042
2 B1 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036
1.73495497 2.25674772 2.37453231 2.41785811 3.60945807
3.90024753 4.36546608
3 B2 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036
1.73495497 2.25674772 2.37453231 2.41785811 3.60945807
3.90024753 4.36546608
4 A2 0.66847168 2.24198140 2.39451476 3.38598747
E(LUMO) : 0.00394378 au (symmetry 1)
- E(HOMO) : -0.46517200 au (symmetry 2)
------------------------------------------
gap : 0.46911578 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.025166487043
@ Nuclear repulsion: 5.000000000000
@ Electronic energy: -465.025166487043
@ Final gradient norm: 0.000000814159
Date and time (Linux) : Thu Jan 16 10:20:11 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0001 -0.0002 0.1250 0.5349 0.6765 -0.0973
2 H :s -0.0000 -0.0003 0.0002 -0.0131 0.0059 -0.1694 1.8151
3 H :s -0.0000 -0.0004 -0.0001 -0.0324 -0.0426 0.6891 -1.6508
5 H :pz -0.0000 -0.0003 0.0000 0.0122 0.0349 -0.0162 -0.0054
6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749
7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749
8 H :dzz -0.0000 -0.0001 -0.0001 0.0016 0.0008 0.0072 -0.0784
9 Cl :s 1.0000 0.0006 0.0002 -0.0016 0.0009 0.0061 -0.0072
10 Cl :s -0.0001 -0.9949 0.0041 -0.0138 0.0017 0.0351 -0.0680
11 Cl :s -0.0004 0.0117 -0.0016 0.9458 -0.1541 -0.1268 -0.1068
12 Cl :s 0.0000 -0.0044 -0.0011 0.0053 0.0005 0.0446 0.2187
13 Cl :s 0.0002 0.0022 0.0007 0.0123 -0.0757 -0.5402 -0.3739
14 Cl :pz -0.0000 0.0041 1.0063 -0.0033 -0.0027 -0.1053 -0.0012
15 Cl :pz 0.0001 0.0018 0.0242 -0.0221 -0.7414 0.2273 0.1725
16 Cl :pz -0.0000 -0.0001 -0.0083 0.0085 0.0155 0.1526 0.0018
17 Cl :pz -0.0000 -0.0011 -0.0112 0.0063 0.0291 0.5248 -0.1387
18 Cl :dxx 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269
19 Cl :dyy 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0036 0.0123 0.0180 0.0655
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981
23 Cl :dzz 0.0000 -0.0016 0.0002 0.0044 0.0296 0.0642 0.2371
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0001 -0.0022 0.0166 0.0014
Orbital 8 9 10 11 12 13 14
1 H :s 0.0942 -0.1837 0.0000 -0.1229 1.2301 0.7920 -4.9620
2 H :s -0.4089 -0.0468 -0.0000 0.9307 -0.8181 -0.6360 5.3270
3 H :s 0.6638 1.3209 -0.0000 -0.3259 0.7333 -0.3644 1.2818
4 H :pz -0.0014 -0.0201 0.0000 0.0241 -0.0969 -0.0276 0.0092
5 H :pz -0.0705 0.1662 -0.0000 -0.4924 1.4116 0.2486 0.0899
6 H :dxx 0.0175 0.0074 -0.0039 -0.0387 0.0706 0.0417 -0.3071
7 H :dyy 0.0175 0.0074 0.0039 -0.0387 0.0706 0.0417 -0.3071
8 H :dzz 0.0127 -0.0078 0.0000 -0.0350 0.0492 0.0569 -0.3784
9 Cl :s 0.0196 0.0363 0.0000 -0.0005 0.0190 0.2250 -0.0001
10 Cl :s 0.0448 0.2064 0.0000 -0.0137 0.0574 1.8833 -0.0086
11 Cl :s 0.3694 0.5233 0.0000 0.0324 -0.1336 5.0698 -0.0632
12 Cl :s 1.3611 0.7602 -0.0000 0.2111 0.7764 -2.4945 0.1025
13 Cl :s -5.9316 -4.1583 -0.0000 -0.7144 -3.8952 4.0761 -0.3804
14 Cl :pz 0.4200 -1.2385 0.0000 -0.6183 -0.2467 -0.4458 -2.5618
15 Cl :pz 1.6843 -4.8225 0.0000 -2.3365 -0.5495 -1.3309 -8.0471
16 Cl :pz -0.5871 1.7300 -0.0000 0.8756 0.3802 0.6993 3.9592
17 Cl :pz -1.0192 3.7605 -0.0000 1.4132 1.2962 0.5543 3.8071
18 Cl :dxx 0.2186 0.0912 -0.0824 0.0853 0.1583 -0.4733 0.0245
19 Cl :dyy 0.2186 0.0912 0.0824 0.0853 0.1583 -0.4733 0.0245
20 Cl :dzz 0.2146 0.1439 -0.0000 -0.0745 0.0468 -0.4580 -0.0067
21 Cl :dxx 1.0016 0.5687 -0.4462 0.3381 0.8440 -1.7446 0.1110
22 Cl :dyy 1.0016 0.5687 0.4462 0.3381 0.8440 -1.7446 0.1110
23 Cl :dzz 1.0084 0.6600 -0.0000 -0.2168 0.1260 -1.8313 -0.0503
24 Cl :fxxz -0.0644 0.1838 0.0020 0.1060 0.0562 0.0970 0.4386
25 Cl :fyyz -0.0644 0.1838 -0.0020 0.1060 0.0562 0.0970 0.4386
26 Cl :fzzz -0.0672 0.1870 -0.0000 0.0900 0.0295 0.0802 0.5045
Orbital 15
1 H :s -4.5498
2 H :s 5.3578
3 H :s 0.8549
4 H :pz -0.0579
5 H :pz 0.8406
6 H :dxx -0.2986
7 H :dyy -0.2986
8 H :dzz -0.3059
9 Cl :s 0.0430
10 Cl :s 0.3524
11 Cl :s 0.9302
12 Cl :s -0.5263
13 Cl :s 0.9580
14 Cl :pz 3.4114
15 Cl :pz 11.0154
16 Cl :pz -5.2337
17 Cl :pz -4.5791
18 Cl :dxx -0.0468
19 Cl :dyy -0.0468
20 Cl :dzz -0.1417
21 Cl :dxx -0.3230
22 Cl :dyy -0.3230
23 Cl :dzz -0.7304
24 Cl :fxxz -0.5646
25 Cl :fyyz -0.5646
26 Cl :fzzz -0.6255
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005
2 H :px 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485
3 H :dxz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291
4 Cl :px 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801
5 Cl :px 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604
6 Cl :px -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206
7 Cl :px -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552
8 Cl :dxz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062
9 Cl :dxz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892
10 Cl :fxxx -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
11 Cl :fxyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
12 Cl :fxzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268
Orbital 8 9 10 11 12
1 H :px 0.0056 0.0000 0.4676 -1.1946 0.0903
2 H :px 0.1933 -0.0000 -0.1385 0.8003 -0.0420
3 H :dxz -0.2481 -0.0000 0.9120 0.4037 0.0735
4 Cl :px 0.2035 -0.0000 -0.1964 -0.1547 -3.0115
5 Cl :px 0.6854 -0.0000 -0.4860 -0.6122 -12.4394
6 Cl :px -0.3047 -0.0000 0.3539 0.2137 3.8079
7 Cl :px -0.3509 0.0000 0.2132 0.1079 5.0340
8 Cl :dxz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107
9 Cl :dxz 0.1866 0.0000 0.2581 0.2705 0.0142
10 Cl :fxxx 0.1081 -0.2041 0.0543 0.0844 1.0733
11 Cl :fxyy 0.1081 0.6124 0.0543 0.0844 1.0733
12 Cl :fxzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005
2 H :py 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485
3 H :dyz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291
4 Cl :py 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801
5 Cl :py 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604
6 Cl :py -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206
7 Cl :py -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552
8 Cl :dyz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062
9 Cl :dyz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892
10 Cl :fxxy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
11 Cl :fyyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
12 Cl :fyzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268
Orbital 8 9 10 11 12
1 H :py 0.0056 0.0000 0.4676 -1.1946 0.0903
2 H :py 0.1933 -0.0000 -0.1385 0.8003 -0.0420
3 H :dyz -0.2481 -0.0000 0.9120 0.4037 0.0735
4 Cl :py 0.2035 0.0000 -0.1964 -0.1547 -3.0115
5 Cl :py 0.6854 -0.0000 -0.4860 -0.6122 -12.4394
6 Cl :py -0.3047 -0.0000 0.3539 0.2137 3.8079
7 Cl :py -0.3509 -0.0000 0.2132 0.1079 5.0340
8 Cl :dyz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107
9 Cl :dyz 0.1866 0.0000 0.2581 0.2705 0.0142
10 Cl :fxxy 0.1081 0.6124 0.0543 0.0844 1.0733
11 Cl :fyyy 0.1081 -0.2041 0.0543 0.0844 1.0733
12 Cl :fyzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0078 0.0367 -0.0748 0.9974
2 Cl :dxy 0.1649 -1.2343 -0.0111 0.0672
3 Cl :dxy 0.8925 0.8679 0.0145 -0.0817
4 Cl :fxyz -0.0039 -0.0045 0.9954 0.0989
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 10:20:11 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.2782650222600864
Iter. 1: Coupled cluster CC2 energy : -460.2782365110907676
Iter. 2: Coupled cluster CC2 energy : -460.2797426954506932
Iter. 3: Coupled cluster CC2 energy : -460.2799628144606459
Iter. 4: Coupled cluster CC2 energy : -460.2799390133620818
Iter. 5: Coupled cluster CC2 energy : -460.2799360340783892
Iter. 6: Coupled cluster CC2 energy : -460.2799391328107390
Iter. 7: Coupled cluster CC2 energy : -460.2799391230769857
CC2 energy converged to within 0.10D-07 is -460.279939123077
Final 2-norm of the CC vector function: 1.29637346D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0251664870
Total MP2 energy: -460.2782650223
Total CC2 energy: -460.2799391231
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3292042500 8.9581033292
2 0.5840086910 15.8916848719
3 0.6311870634 17.1754736907
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.950734873118392
@@ 1 2 -459.695930432107616
@@ 1 3 -459.648752059671949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9196 %
Double Excitation Contribution : 3.0804 %
||T1||/||T2|| : 5.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.962397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.072344 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.052849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1522 %
Double Excitation Contribution : 3.8478 %
||T1||/||T2|| : 4.9989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.885110 |
| 1 1 | 3 5 | 87 | | 0.296228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.094677 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.051835 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.047093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5953 %
Double Excitation Contribution : 5.4047 %
||T1||/||T2|| : 4.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.379209 |
| 1 1 | 2 5 | 86 | | -0.286176 |
| 1 1 | 3 5 | 87 | | 0.675745 |
| 2 2 | 1 2 | 116 | | -0.318700 |
| 3 3 | 1 2 | 136 | | -0.318700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.070267 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.088513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046496
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1496143771 4.0712142986
2 0.5381594360 14.6440631786
3 0.5452767984 14.8377364612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.130324745978555
@@ 1 2 -459.741779687101030
@@ 1 3 -459.734662324707301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5514 %
Double Excitation Contribution (+/-): 0.1164 % / 0.3322 %
||T1||/||T2|| : 14.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.965986 |
| 1 1 | 2 5 | 86 | | 0.200949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.014924 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.013485 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.013443 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.014463 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.014418 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.014418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199551
Printed all double excitations greater than 0.013395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3040 %
Double Excitation Contribution (+/-): 0.1766 % / 0.5194 %
||T1||/||T2|| : 11.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.943642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020005 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.019909 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017705 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.018544 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.018544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2866 %
Double Excitation Contribution (+/-): 0.2592 % / 0.4542 %
||T1||/||T2|| : 11.7971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.679154 |
| 3 3 | 1 2 | 136 | | -0.679154 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024377 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024377 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1509621388 4.1078887597
2 0.4807936213 13.0830599555
3 0.5396744970 14.6852900851
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.128976984289579
@@ 2 2 -459.799145501755106
@@ 2 3 -459.740264626117948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6486 %
Double Excitation Contribution : 5.3514 %
||T1||/||T2|| : 4.2055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.959752 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.154363 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.053573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3221 %
Double Excitation Contribution : 5.6779 %
||T1||/||T2|| : 4.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.937755 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.154625 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.076513 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.057969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194239
Printed all double excitations greater than 0.047657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1972 %
Double Excitation Contribution : 3.8028 %
||T1||/||T2|| : 5.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.962834 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.041720 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.060208 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.068961 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049362 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.054506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039001
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1331595585 3.6234559074
2 0.4674274199 12.7193471131
3 0.5228067054 14.2262941290
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.146779564583881
@@ 2 2 -459.812511703180292
@@ 2 3 -459.757132417647369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.2112 % / 1.0622 %
||T1||/||T2|| : 8.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025789 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.064219 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.025443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3107 %
Double Excitation Contribution (+/-): 0.5355 % / 1.1537 %
||T1||/||T2|| : 7.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.906826 |
| 1 2 | 3 2 | 74 | | 0.336201 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.055805 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.069427 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028600 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.027077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6207 %
Double Excitation Contribution (+/-): 0.4330 % / 0.9464 %
||T1||/||T2|| : 8.4557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.300443 |
| 1 2 | 3 2 | 74 | | 0.934691 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.024607 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.037696 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.039995 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026042 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023762 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | (-) 10670 | 0.028282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023489
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1509621388 4.1078887597
2 0.4807936213 13.0830599555
3 0.5396744970 14.6852900851
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.128976984289579
@@ 3 2 -459.799145501755106
@@ 3 3 -459.740264626117948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6486 %
Double Excitation Contribution : 5.3514 %
||T1||/||T2|| : 4.2055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.959752 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.154363 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.053573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3221 %
Double Excitation Contribution : 5.6779 %
||T1||/||T2|| : 4.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.937755 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.057969 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.076513 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.154625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194239
Printed all double excitations greater than 0.047657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1972 %
Double Excitation Contribution : 3.8028 %
||T1||/||T2|| : 5.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.962834 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.041720 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.054506 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.060208 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049362 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.068961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1331595585 3.6234559074
2 0.4674274199 12.7193471131
3 0.5228067054 14.2262941290
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.146779564583881
@@ 3 2 -459.812511703180292
@@ 3 3 -459.757132417647369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.2112 % / 1.0622 %
||T1||/||T2|| : 8.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976104 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.064219 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.025443 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3107 %
Double Excitation Contribution (+/-): 0.5355 % / 1.1537 %
||T1||/||T2|| : 7.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.906826 |
| 1 3 | 3 2 | 82 | | 0.336201 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.027077 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028600 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.055805 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.069427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6207 %
Double Excitation Contribution (+/-): 0.4330 % / 0.9464 %
||T1||/||T2|| : 8.4557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.300443 |
| 1 3 | 3 2 | 82 | | 0.934691 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.024607 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | (-) 11830 | 0.028282 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.037696 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.039995 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023762 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5939896278 16.1632799791
2 0.5956611452 16.2087642822
3 0.6587018896 17.9241901971
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.685949495265731
@@ 4 2 -459.684277977831528
@@ 4 3 -459.621237233501631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7782 %
Double Excitation Contribution : 3.2218 %
||T1||/||T2|| : 5.4807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687242 |
| 3 2 | 1 2 | 31 | | 0.687242 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044735 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.049149 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038025 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.049149 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044735 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8884 %
Double Excitation Contribution : 3.1116 %
||T1||/||T2|| : 5.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.683264 |
| 3 2 | 1 2 | 31 | | 0.683264 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035993 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.049255 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035993 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.049255 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035993 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9940 %
Double Excitation Contribution : 3.0060 %
||T1||/||T2|| : 5.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.678167 |
| 3 2 | 2 2 | 32 | | -0.678167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.036231 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.038112 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.036231 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.038112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034675
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5739371805 15.6176251299
2 0.5977244661 16.2649100982
3 0.6315833546 17.1862573234
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.706001942615387
@@ 4 2 -459.682214656995313
@@ 4 3 -459.648355768447857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0904 %
Double Excitation Contribution (+/-): 0.2610 % / 0.6486 %
||T1||/||T2|| : 10.4373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689674 |
| 3 2 | 1 2 | 31 | | 0.689674 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.023896 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.023896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9527 %
Double Excitation Contribution (+/-): 0.2751 % / 0.7722 %
||T1||/||T2|| : 9.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.692008 |
| 3 2 | 1 2 | 31 | | 0.692008 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021676 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024963 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.024963 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1681 %
Double Excitation Contribution (+/-): 0.2356 % / 0.5963 %
||T1||/||T2|| : 10.9180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.678606 |
| 3 2 | 2 2 | 32 | | -0.678606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.019890 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.019890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018242
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.2799391230769857
Iter. 1: Coupled cluster CCSD energy : -460.2929703426459014
Iter. 2: Coupled cluster CCSD energy : -460.3000990773082322
Iter. 3: Coupled cluster CCSD energy : -460.2998716531347441
Iter. 4: Coupled cluster CCSD energy : -460.2999669300340884
Iter. 5: Coupled cluster CCSD energy : -460.2999829069589737
Iter. 6: Coupled cluster CCSD energy : -460.2999849193025170
Iter. 7: Coupled cluster CCSD energy : -460.2999844645650001
Iter. 8: Coupled cluster CCSD energy : -460.2999853438969922
Iter. 9: Coupled cluster CCSD energy : -460.2999851426718578
Iter. 10: Coupled cluster CCSD energy : -460.2999851026983151
Iter. 11: Coupled cluster CCSD energy : -460.2999850888548963
Iter. 12: Coupled cluster CCSD energy : -460.2999850973816933
CCSD energy converged to within 0.10D-07 is -460.299985097382
Final 2-norm of the CC vector function: 2.45022902D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2799391231
Total CCSD energy: -460.2999850974
+--------------------------------------------+
! 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: 22660
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 0.3272683801 8.9054256298
2 0.5439661584 14.8020721339
3 0.5755007379 15.6601716934
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.972716717314995
@@ 1 2 -459.756018938966406
@@ 1 3 -459.724484359434882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5814 %
Double Excitation Contribution : 6.4186 %
||T1||/||T2|| : 3.8183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.158394 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.054726 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.066174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193475
Printed all double excitations greater than 0.050670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7670 %
Double Excitation Contribution : 44.2330 %
||T1||/||T2|| : 1.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.589869 |
| 1 1 | 2 5 | 86 | | -0.319925 |
| 1 1 | 6 5 | 90 | | -0.165814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.434273 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.239967 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.173982 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.173982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.149355
Printed all double excitations greater than 0.133016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1605 %
Double Excitation Contribution : 14.8395 %
||T1||/||T2|| : 2.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.434870 |
| 1 1 | 2 5 | 86 | | 0.700998 |
| 1 1 | 3 5 | 87 | | 0.291062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.155227 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.095777 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.092336 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.092336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9031
Printed all single excitations greater than 0.184565
Printed all double excitations greater than 0.077044
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.1509366587 4.1071954119
2 0.5369407853 14.6109020064
3 0.5421311730 14.7521396394
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.149048438658610
@@ 1 2 -459.763044312094507
@@ 1 3 -459.757853924430719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4014 %
Double Excitation Contribution (+/-): 0.1203 % / 0.4783 %
||T1||/||T2|| : 12.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.964937 |
| 1 1 | 2 5 | 86 | | 0.202349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.016597 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.016634 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017087 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016847 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5689 %
Double Excitation Contribution (+/-): 0.1666 % / 1.2646 %
||T1||/||T2|| : 8.2991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.305452 |
| 1 1 | 2 5 | 86 | | 0.865120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.038235 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.027083 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.025803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8854 %
Double Excitation Contribution (+/-): 0.2439 % / 0.8706 %
||T1||/||T2|| : 9.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.213727 |
| 2 2 | 1 2 | 116 | | -0.659390 |
| 3 3 | 1 2 | 136 | | -0.659390 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.033328 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.033328 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021115
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1421320485 3.8676097793
2 0.4800301002 13.0622834882
3 0.5378125148 14.6346229719
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.157853048918867
@@ 2 2 -459.819954997206423
@@ 2 3 -459.762172582626420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7468 %
Double Excitation Contribution : 11.2532 %
||T1||/||T2|| : 2.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.927216 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.259931 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.188411
Printed all double excitations greater than 0.067092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9752 %
Double Excitation Contribution : 10.0248 %
||T1||/||T2|| : 2.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.889280 |
| 1 2 | 3 2 | 74 | | 0.255136 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.149070 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.076956 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.177441 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189710
Printed all double excitations greater than 0.063324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8139 %
Double Excitation Contribution : 5.1861 %
||T1||/||T2|| : 4.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.230236 |
| 1 2 | 3 2 | 74 | | 0.938885 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.059831 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.068985 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.077194 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049432 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.052807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045546
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1281700357 3.4876840869
2 0.4640956654 12.6286854610
3 0.5225528956 14.2193876116
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.171815061633822
@@ 2 2 -459.835889431996463
@@ 2 3 -459.777432201804970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4661 %
Double Excitation Contribution (+/-): 0.1423 % / 2.3917 %
||T1||/||T2|| : 6.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968182 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.116516 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.040558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8131 %
Double Excitation Contribution (+/-): 0.4924 % / 3.6945 %
||T1||/||T2|| : 4.7837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.854569 |
| 1 2 | 3 2 | 74 | | 0.408767 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.132810 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.051162 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0010 %
Double Excitation Contribution (+/-): 0.2307 % / 3.7683 %
||T1||/||T2|| : 4.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.428036 |
| 1 2 | 3 2 | 74 | | 0.848925 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.159518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039995
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1421320485 3.8676097793
2 0.4800301002 13.0622834882
3 0.5378125148 14.6346229719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.157853048918867
@@ 3 2 -459.819954997206423
@@ 3 3 -459.762172582626420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7468 %
Double Excitation Contribution : 11.2532 %
||T1||/||T2|| : 2.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.927216 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.259931 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.188411
Printed all double excitations greater than 0.067092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9752 %
Double Excitation Contribution : 10.0248 %
||T1||/||T2|| : 2.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.889280 |
| 1 3 | 3 2 | 82 | | 0.255136 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.149070 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.076956 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071158 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.177441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189710
Printed all double excitations greater than 0.063324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8139 %
Double Excitation Contribution : 5.1861 %
||T1||/||T2|| : 4.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.230236 |
| 1 3 | 3 2 | 82 | | 0.938885 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.059831 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.052807 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.068985 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049432 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.077194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045546
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1281700357 3.4876840869
2 0.4640956654 12.6286854610
3 0.5225528956 14.2193876116
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.171815061633822
@@ 3 2 -459.835889431996463
@@ 3 3 -459.777432201804970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4661 %
Double Excitation Contribution (+/-): 0.1423 % / 2.3917 %
||T1||/||T2|| : 6.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968182 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.116516 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.040558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8131 %
Double Excitation Contribution (+/-): 0.4924 % / 3.6945 %
||T1||/||T2|| : 4.7837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.854569 |
| 1 3 | 3 2 | 82 | | 0.408767 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.132810 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.051162 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0010 %
Double Excitation Contribution (+/-): 0.2307 % / 3.7683 %
||T1||/||T2|| : 4.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.428036 |
| 1 3 | 3 2 | 82 | | 0.848925 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.159518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039995
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.5887208397 16.0199089620
2 0.5901952785 16.0600304819
3 0.6176661745 16.8075515868
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.711264257664027
@@ 4 2 -459.709789818890272
@@ 4 3 -459.682318922919364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4408 %
Double Excitation Contribution : 5.5592 %
||T1||/||T2|| : 4.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.680576 |
| 3 2 | 1 2 | 31 | | 0.680576 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.079594 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054178 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.057627 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.057627 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2662 %
Double Excitation Contribution : 4.7338 %
||T1||/||T2|| : 4.4860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.678719 |
| 3 2 | 1 2 | 31 | | 0.678719 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059716 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.059716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195209
Printed all double excitations greater than 0.043515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5825 %
Double Excitation Contribution : 93.4175 %
||T1||/||T2|| : 0.2654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.086364 |
| 2 3 | 2 2 | 52 | | 0.158031 |
| 3 2 | 1 2 | 31 | | 0.086364 |
| 3 2 | 2 2 | 32 | | 0.158031 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.895090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.051313
Printed all double excitations greater than 0.193305
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5649794335 15.3738724351
2 0.5704504602 15.5227466459
3 0.5926710151 16.1273987011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.735005663904019
@@ 4 2 -459.729534637157997
@@ 4 3 -459.707314082315918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9080 %
Double Excitation Contribution (+/-): 0.3127 % / 83.7794 %
||T1||/||T2|| : 0.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.269864 |
| 3 2 | 1 2 | 31 | | -0.269864 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.848880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.079770
Printed all double excitations greater than 0.183403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8063 %
Double Excitation Contribution (+/-): 0.2057 % / 0.9881 %
||T1||/||T2|| : 9.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689937 |
| 3 2 | 1 2 | 31 | | 0.689937 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030946 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3115 %
Double Excitation Contribution (+/-): 0.2145 % / 1.4740 %
||T1||/||T2|| : 7.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.689651 |
| 3 2 | 1 2 | 31 | | 0.689651 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.049437 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.032037 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025989
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.2999850973816933
Iter. 1: Coupled cluster CC3 energy : -460.3097436968106990
Iter. 2: Coupled cluster CC3 energy : -460.3102132892694840
Iter. 3: Coupled cluster CC3 energy : -460.3106268876554736
Iter. 4: Coupled cluster CC3 energy : -460.3106613058290577
Iter. 5: Coupled cluster CC3 energy : -460.3106526118185116
Iter. 6: Coupled cluster CC3 energy : -460.3106523657901334
Iter. 7: Coupled cluster CC3 energy : -460.3106524989872810
Iter. 8: Coupled cluster CC3 energy : -460.3106521340675954
Iter. 9: Coupled cluster CC3 energy : -460.3106521157553175
Iter. 10: Coupled cluster CC3 energy : -460.3106521117422290
CC3 energy converged to within 0.10D-07 is -460.310652111742
Final 2-norm of the CC vector function: 7.08637810D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2999850974
Total CC3 energy: -460.3106521117
+--------------------------------------------+
! 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: 22660
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= 0.575501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3206737509 8.7259766415
2 0.4937713989 13.4362032483
3 0.5623538800 15.3024274913
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.989978360854366
@@ 1 2 -459.816880712808711
@@ 1 3 -459.748298231718422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9733 %
Double Excitation Contribution : 8.0267 %
||T1||/||T2|| : 3.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.935533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.190322 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.066381 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191805
Printed all double excitations greater than 0.056663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4751 %
Double Excitation Contribution : 66.5249 %
||T1||/||T2|| : 0.7094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.452665 |
| 1 1 | 1 5 | 85 | | 0.193972 |
| 1 1 | 2 5 | 86 | | -0.195984 |
| 1 1 | 6 5 | 90 | | -0.150322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.478404 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.208734 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.346785 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.346785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.115715
Printed all double excitations greater than 0.163126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8854 %
Double Excitation Contribution : 34.1146 %
||T1||/||T2|| : 1.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.220596 |
| 1 1 | 2 5 | 86 | | 0.692020 |
| 1 1 | 3 5 | 87 | | 0.273621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.134409 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.274302 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.185669 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.232753 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.232753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.162340
Printed all double excitations greater than 0.116815
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= 0.562354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320740 8.727775
2 0.494174 13.447169
3 0.562516 15.306843
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= 0.562516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320739 8.727756
2 0.494171 13.447068
3 0.562515 15.306807
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.748137303993360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9823 %
Double Excitation Contribution : 8.0177 %
||T1||/||T2|| : 3.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.935571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.190151 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.066328 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191815
Printed all double excitations greater than 0.056631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6231 %
Double Excitation Contribution : 66.3769 %
||T1||/||T2|| : 0.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.453733 |
| 1 1 | 1 5 | 85 | | 0.193952 |
| 1 1 | 2 5 | 86 | | -0.196673 |
| 1 1 | 6 5 | 90 | | -0.150620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.478689 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.209208 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.345370 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.345370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9035
Printed all single excitations greater than 0.115971
Printed all double excitations greater than 0.162944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2174 %
Double Excitation Contribution : 33.7826 %
||T1||/||T2|| : 1.4000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.223604 |
| 1 1 | 2 5 | 86 | | 0.693206 |
| 1 1 | 3 5 | 87 | | 0.274182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.135077 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.271544 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.184600 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.230905 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.230905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.162748
Printed all double excitations greater than 0.116246
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= 0.494171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321064 8.736596
2 0.496161 13.501240
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= 0.496161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321056 8.736377
2 0.496110 13.499847
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.814541833322835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0251 %
Double Excitation Contribution : 7.9749 %
||T1||/||T2|| : 3.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.935725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.189366 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.066032 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3509 %
Double Excitation Contribution : 65.6491 %
||T1||/||T2|| : 0.7234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.459039 |
| 1 1 | 1 5 | 85 | | 0.193797 |
| 1 1 | 2 5 | 86 | | -0.199976 |
| 1 1 | 6 5 | 90 | | -0.151962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.479859 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.211533 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.338474 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.338474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9030
Printed all single excitations greater than 0.117219
Printed all double excitations greater than 0.162048
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321814 8.757008
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321812 8.756937
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.988840577676967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1272 %
Double Excitation Contribution : 7.8728 %
||T1||/||T2|| : 3.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.936104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.187420 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.065335 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.064620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191966
Printed all double excitations greater than 0.056117
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.542131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529288716 4.1614062808
2 0.5334940171 14.5171106725
3 0.5405446151 14.7089672051
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.157723240181838
@@ 1 2 -459.777158094661388
@@ 1 3 -459.770107496605988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3211 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5425 %
||T1||/||T2|| : 12.0950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.964986 |
| 1 1 | 2 5 | 86 | | 0.201325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018824 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018261 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018338 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018310 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0564 %
Double Excitation Contribution (+/-): 0.2175 % / 2.7261 %
||T1||/||T2|| : 5.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.506846 |
| 1 1 | 2 5 | 86 | | 0.704470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.071372 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.037427 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.037427 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.037427 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.037427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8740
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3449 %
Double Excitation Contribution (+/-): 0.2638 % / 1.3913 %
||T1||/||T2|| : 7.7084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.251579 |
| 1 1 | 2 5 | 86 | | -0.389648 |
| 2 2 | 1 2 | 116 | | -0.596704 |
| 3 3 | 1 2 | 136 | | -0.596704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.026486 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.028519 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.042479 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.042479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025730
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= 0.540545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152929 4.161411
2 0.533495 14.517147
3 0.540543 14.708931
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.770108839812508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3211 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5425 %
||T1||/||T2|| : 12.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.964985 |
| 1 1 | 2 5 | 86 | | 0.201326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018824 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018261 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018338 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018310 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0562 %
Double Excitation Contribution (+/-): 0.2175 % / 2.7263 %
||T1||/||T2|| : 5.7419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.506881 |
| 1 1 | 2 5 | 86 | | 0.704404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.071375 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.037430 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.037430 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.037430 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.037430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8740
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3450 %
Double Excitation Contribution (+/-): 0.2638 % / 1.3912 %
||T1||/||T2|| : 7.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.251557 |
| 1 1 | 2 5 | 86 | | -0.389680 |
| 2 2 | 1 2 | 116 | | -0.596698 |
| 3 3 | 1 2 | 136 | | -0.596698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.026483 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.028519 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.042479 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.042479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025730
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= 0.533495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152930 4.161432
2 0.533501 14.517299
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.777151163482756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3211 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5425 %
||T1||/||T2|| : 12.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.964985 |
| 1 1 | 2 5 | 86 | | 0.201326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018824 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018261 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018338 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018310 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0562 %
Double Excitation Contribution (+/-): 0.2175 % / 2.7263 %
||T1||/||T2|| : 5.7419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.506882 |
| 1 1 | 2 5 | 86 | | 0.704402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.071375 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.037430 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.037430 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.037430 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.037430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8740
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034315
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153187 4.168423
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153187 4.168422
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.157465413030707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3316 %
Double Excitation Contribution (+/-): 0.1342 % / 0.5343 %
||T1||/||T2|| : 12.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.964978 |
| 1 1 | 2 5 | 86 | | 0.201487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018451 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018045 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018218 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018154 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016352
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.537813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1326675147 3.6100667136
2 0.4713204355 12.8252814577
3 0.5124794455 13.9452750916
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.177984597083480
@@ 2 2 -459.839331676195059
@@ 2 3 -459.798172666226378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9207 %
Double Excitation Contribution : 15.0793 %
||T1||/||T2|| : 2.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.905995 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.314420 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.184305
Printed all double excitations greater than 0.077664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2355 %
Double Excitation Contribution : 22.7645 %
||T1||/||T2|| : 1.8420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.240638 |
| 1 2 | 2 2 | 73 | | 0.808794 |
| 1 2 | 3 2 | 74 | | 0.223640 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.336273 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.236711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.175767
Printed all double excitations greater than 0.095424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2733 %
Double Excitation Contribution : 75.7267 %
||T1||/||T2|| : 0.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.209467 |
| 1 2 | 2 2 | 73 | | 0.401542 |
| 1 2 | 6 2 | 77 | | -0.172484 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.821328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.098536
Printed all double excitations greater than 0.174042
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= 0.512479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132804 3.613773
2 0.471451 12.828834
3 0.513113 13.962515
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= 0.513113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132801 3.613688
2 0.471450 12.828798
3 0.513097 13.962083
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.797555004583558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9704 %
Double Excitation Contribution : 15.0296 %
||T1||/||T2|| : 2.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.906279 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.313745 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.184359
Printed all double excitations greater than 0.077536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5425 %
Double Excitation Contribution : 22.4575 %
||T1||/||T2|| : 1.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.239316 |
| 1 2 | 2 2 | 73 | | 0.810912 |
| 1 2 | 3 2 | 74 | | 0.224110 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.332491 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.235889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.176116
Printed all double excitations greater than 0.094779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9860 %
Double Excitation Contribution : 76.0140 %
||T1||/||T2|| : 0.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.210386 |
| 1 2 | 2 2 | 73 | | 0.397197 |
| 1 2 | 6 2 | 77 | | -0.172907 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.822913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.097951
Printed all double excitations greater than 0.174372
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= 0.471450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133017 3.619588
2 0.471653 12.834345
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= 0.471653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133016 3.619561
2 0.471653 12.834333
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.838999043100955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0502 %
Double Excitation Contribution : 14.9498 %
||T1||/||T2|| : 2.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.906732 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.312651 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.184445
Printed all double excitations greater than 0.077330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0237 %
Double Excitation Contribution : 21.9763 %
||T1||/||T2|| : 1.8842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.237196 |
| 1 2 | 2 2 | 73 | | 0.814211 |
| 1 2 | 3 2 | 74 | | 0.224887 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.326483 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.234595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.176662
Printed all double excitations greater than 0.093758
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134581 3.662141
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134575 3.661975
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.176077004700005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5829 %
Double Excitation Contribution : 14.4171 %
||T1||/||T2|| : 2.4364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.909751 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.305328 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.088186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.185022
Printed all double excitations greater than 0.075940
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.522553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215431550 3.3073574885
2 0.4440932108 12.0843909836
3 0.4776580543 12.9977368378
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.189108956753728
@@ 2 2 -459.866558900962787
@@ 2 3 -459.832994057397343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5569 %
Double Excitation Contribution (+/-): 0.1682 % / 3.2749 %
||T1||/||T2|| : 5.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.962835 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.143502 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.9103 %
Double Excitation Contribution (+/-): 1.6031 % / 28.4865 %
||T1||/||T2|| : 1.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.360232 |
| 1 2 | 2 2 | 73 | | 0.653413 |
| 1 2 | 3 2 | 74 | | 0.339995 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.482658 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.141810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.167225
Printed all double excitations greater than 0.109708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4714 %
Double Excitation Contribution (+/-): 0.2716 % / 14.2570 %
||T1||/||T2|| : 2.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.822057 |
| 1 2 | 3 2 | 74 | | 0.299090 |
| 1 2 | 6 2 | 77 | | -0.226861 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.345310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.184901
Printed all double excitations greater than 0.076233
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= 0.477658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121725 3.312295
2 0.444877 12.105710
3 0.478197 13.012408
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= 0.478197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121724 3.312268
2 0.444869 12.105511
3 0.478193 13.012296
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.832459027147195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5795 %
Double Excitation Contribution (+/-): 0.1675 % / 3.2530 %
||T1||/||T2|| : 5.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.962978 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.142863 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0138 %
Double Excitation Contribution (+/-): 1.5678 % / 27.4184 %
||T1||/||T2|| : 1.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.355084 |
| 1 2 | 2 2 | 73 | | 0.663505 |
| 1 2 | 3 2 | 74 | | 0.342836 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.472494 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.141185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.168539
Printed all double excitations greater than 0.107678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7024 %
Double Excitation Contribution (+/-): 0.2756 % / 15.0220 %
||T1||/||T2|| : 2.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.816764 |
| 1 2 | 3 2 | 74 | | 0.295874 |
| 1 2 | 6 2 | 77 | | -0.230880 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.355619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.184068
Printed all double excitations greater than 0.078224
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= 0.444869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121853 3.315800
2 0.445419 12.120458
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= 0.445419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121853 3.315783
2 0.445415 12.120365
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.865236866072507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5954 %
Double Excitation Contribution (+/-): 0.1671 % / 3.2375 %
||T1||/||T2|| : 5.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.963079 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.142410 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8065 %
Double Excitation Contribution (+/-): 1.5420 % / 26.6515 %
||T1||/||T2|| : 1.5959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.351316 |
| 1 2 | 2 2 | 73 | | 0.670570 |
| 1 2 | 3 2 | 74 | | 0.345069 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.465090 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.140703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.169477
Printed all double excitations greater than 0.106195
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122996 3.346883
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122995 3.346861
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.187657215087995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7233 %
Double Excitation Contribution (+/-): 0.1632 % / 3.1135 %
||T1||/||T2|| : 5.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.963871 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.138766 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.045228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.537813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1326675147 3.6100667136
2 0.4713204355 12.8252814577
3 0.5124794455 13.9452750916
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.177984597083480
@@ 3 2 -459.839331676195059
@@ 3 3 -459.798172666226378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9207 %
Double Excitation Contribution : 15.0793 %
||T1||/||T2|| : 2.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.905995 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.314420 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.184305
Printed all double excitations greater than 0.077664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2355 %
Double Excitation Contribution : 22.7645 %
||T1||/||T2|| : 1.8420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.240638 |
| 1 3 | 2 2 | 81 | | 0.808794 |
| 1 3 | 3 2 | 82 | | 0.223640 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.336273 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.236711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.175767
Printed all double excitations greater than 0.095424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2733 %
Double Excitation Contribution : 75.7267 %
||T1||/||T2|| : 0.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.209467 |
| 1 3 | 2 2 | 81 | | 0.401542 |
| 1 3 | 6 2 | 85 | | -0.172484 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.821328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.098536
Printed all double excitations greater than 0.174042
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= 0.512479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132804 3.613773
2 0.471451 12.828834
3 0.513113 13.962515
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= 0.513113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132801 3.613688
2 0.471450 12.828798
3 0.513097 13.962083
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.797555004583558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9704 %
Double Excitation Contribution : 15.0296 %
||T1||/||T2|| : 2.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.906279 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.313745 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.184359
Printed all double excitations greater than 0.077536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5425 %
Double Excitation Contribution : 22.4575 %
||T1||/||T2|| : 1.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.239316 |
| 1 3 | 2 2 | 81 | | 0.810912 |
| 1 3 | 3 2 | 82 | | 0.224110 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.332491 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.235889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.176116
Printed all double excitations greater than 0.094779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9860 %
Double Excitation Contribution : 76.0140 %
||T1||/||T2|| : 0.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.210386 |
| 1 3 | 2 2 | 81 | | 0.397197 |
| 1 3 | 6 2 | 85 | | -0.172907 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.822913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.097951
Printed all double excitations greater than 0.174372
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= 0.471450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133017 3.619588
2 0.471653 12.834345
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= 0.471653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133016 3.619561
2 0.471653 12.834333
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.838999043100955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0502 %
Double Excitation Contribution : 14.9498 %
||T1||/||T2|| : 2.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.906732 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.312651 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.184445
Printed all double excitations greater than 0.077330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0237 %
Double Excitation Contribution : 21.9763 %
||T1||/||T2|| : 1.8842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.237196 |
| 1 3 | 2 2 | 81 | | 0.814211 |
| 1 3 | 3 2 | 82 | | 0.224887 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.326483 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.234595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.176662
Printed all double excitations greater than 0.093758
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134581 3.662141
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134575 3.661975
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.176077004699948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5829 %
Double Excitation Contribution : 14.4171 %
||T1||/||T2|| : 2.4364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.909751 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.305328 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.088186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.185022
Printed all double excitations greater than 0.075940
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.522553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215431550 3.3073574885
2 0.4440932108 12.0843909836
3 0.4776580543 12.9977368378
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.189108956753728
@@ 3 2 -459.866558900962787
@@ 3 3 -459.832994057397343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5569 %
Double Excitation Contribution (+/-): 0.1682 % / 3.2749 %
||T1||/||T2|| : 5.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.962835 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.143502 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.037111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.9103 %
Double Excitation Contribution (+/-): 1.6031 % / 28.4865 %
||T1||/||T2|| : 1.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.360232 |
| 1 3 | 2 2 | 81 | | 0.653413 |
| 1 3 | 3 2 | 82 | | 0.339995 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.482658 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.141810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.167225
Printed all double excitations greater than 0.109708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4714 %
Double Excitation Contribution (+/-): 0.2716 % / 14.2570 %
||T1||/||T2|| : 2.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.822057 |
| 1 3 | 3 2 | 82 | | 0.299090 |
| 1 3 | 6 2 | 85 | | -0.226861 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.345310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.184901
Printed all double excitations greater than 0.076233
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= 0.477658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121725 3.312295
2 0.444877 12.105710
3 0.478197 13.012408
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= 0.478197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121724 3.312268
2 0.444869 12.105511
3 0.478193 13.012296
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.832459027147195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5795 %
Double Excitation Contribution (+/-): 0.1675 % / 3.2530 %
||T1||/||T2|| : 5.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.962978 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.142863 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0138 %
Double Excitation Contribution (+/-): 1.5678 % / 27.4184 %
||T1||/||T2|| : 1.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.355084 |
| 1 3 | 2 2 | 81 | | 0.663505 |
| 1 3 | 3 2 | 82 | | 0.342836 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.472494 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.141185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.168539
Printed all double excitations greater than 0.107678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7024 %
Double Excitation Contribution (+/-): 0.2756 % / 15.0220 %
||T1||/||T2|| : 2.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.816764 |
| 1 3 | 3 2 | 82 | | 0.295874 |
| 1 3 | 6 2 | 85 | | -0.230880 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.355619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.184068
Printed all double excitations greater than 0.078224
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= 0.444869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121853 3.315800
2 0.445419 12.120458
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= 0.445419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121853 3.315783
2 0.445415 12.120365
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.865236866072507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5954 %
Double Excitation Contribution (+/-): 0.1671 % / 3.2375 %
||T1||/||T2|| : 5.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.963079 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.142410 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8065 %
Double Excitation Contribution (+/-): 1.5420 % / 26.6515 %
||T1||/||T2|| : 1.5959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.351316 |
| 1 3 | 2 2 | 81 | | 0.670570 |
| 1 3 | 3 2 | 82 | | 0.345069 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.465090 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.140703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.169477
Printed all double excitations greater than 0.106195
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122996 3.346883
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122995 3.346861
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.187657215087995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7233 %
Double Excitation Contribution (+/-): 0.1632 % / 3.1135 %
||T1||/||T2|| : 5.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.963871 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.138766 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.045228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036203
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.617666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4976068381 13.5405708568
2 0.5871451190 15.9770314210
3 0.5881462475 16.0042735123
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.813045273651824
@@ 4 2 -459.723506992709076
@@ 4 3 -459.722505864244226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3903 %
Double Excitation Contribution : 99.6097 %
||T1||/||T2|| : 0.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.029942 |
| 2 3 | 2 2 | 52 | | 0.030513 |
| 3 2 | 1 2 | 31 | | -0.029942 |
| 3 2 | 2 2 | 32 | | 0.030513 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.945722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.012495
Printed all double excitations greater than 0.199609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6391 %
Double Excitation Contribution : 6.3609 %
||T1||/||T2|| : 3.8368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.676230 |
| 3 2 | 1 2 | 31 | | 0.676230 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057732 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.077433 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.077433 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193535
Printed all double excitations greater than 0.050441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9524 %
Double Excitation Contribution : 6.0476 %
||T1||/||T2|| : 3.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.673992 |
| 3 2 | 1 2 | 31 | | 0.673992 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.076759 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.076759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049184
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= 0.588146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499452 13.590770
2 0.587177 15.977888
3 0.588170 16.004915
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.722482293136920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4047 %
Double Excitation Contribution : 99.5953 %
||T1||/||T2|| : 0.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.030841 |
| 2 3 | 2 2 | 52 | | 0.030777 |
| 3 2 | 1 2 | 31 | | -0.030841 |
| 3 2 | 2 2 | 32 | | 0.030777 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.945228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.012724
Printed all double excitations greater than 0.199595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6560 %
Double Excitation Contribution : 6.3440 %
||T1||/||T2|| : 3.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.676284 |
| 3 2 | 1 2 | 31 | | 0.676284 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057659 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.077170 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.077170 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193552
Printed all double excitations greater than 0.050375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9722 %
Double Excitation Contribution : 6.0278 %
||T1||/||T2|| : 3.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.674051 |
| 3 2 | 1 2 | 31 | | 0.674051 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.076460 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.076460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049103
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= 0.587177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499511 13.592390
2 0.587177 15.977898
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.723475133037482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4053 %
Double Excitation Contribution : 99.5947 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.030872 |
| 2 3 | 2 2 | 52 | | 0.030796 |
| 3 2 | 1 2 | 31 | | -0.030872 |
| 3 2 | 2 2 | 32 | | 0.030796 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.945217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.012733
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6559 %
Double Excitation Contribution : 6.3441 %
||T1||/||T2|| : 3.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.676283 |
| 3 2 | 1 2 | 31 | | 0.676283 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057659 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.077170 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.077170 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193552
Printed all double excitations greater than 0.050375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504606 13.731026
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504324 13.723354
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504340 13.723780
Converged root to diff. -0.000016 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.806312447400273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4530 %
Double Excitation Contribution : 99.5470 %
||T1||/||T2|| : 0.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.033498 |
| 2 3 | 2 2 | 52 | | 0.031841 |
| 3 2 | 1 2 | 31 | | -0.033498 |
| 3 2 | 2 2 | 32 | | 0.031841 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.943902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.013462
Printed all double excitations greater than 0.199546
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.592671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470531132 12.1649340254
2 0.5689201228 15.4811040460
3 0.5904376579 16.0666259607
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.863598998547900
@@ 4 2 -459.741731988953802
@@ 4 3 -459.720214453857352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7217 %
Double Excitation Contribution (+/-): 0.2396 % / 99.0387 %
||T1||/||T2|| : 0.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.039028 |
| 2 3 | 2 2 | 52 | | -0.041487 |
| 3 2 | 1 2 | 31 | | -0.039028 |
| 3 2 | 2 2 | 32 | | 0.041487 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.943609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.016991
Printed all double excitations greater than 0.199277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4554 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2813 %
||T1||/||T2|| : 7.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689284 |
| 3 2 | 1 2 | 31 | | 0.689284 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.039384 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.039384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1337 %
Double Excitation Contribution (+/-): 0.2943 % / 1.5721 %
||T1||/||T2|| : 7.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.690315 |
| 3 2 | 1 2 | 31 | | 0.690315 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028068 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.040433 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.040433 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027323
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= 0.590438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.447195 12.168790
2 0.568917 15.481025
3 0.590435 16.066545
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.720217432328127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7229 %
Double Excitation Contribution (+/-): 0.2397 % / 99.0374 %
||T1||/||T2|| : 0.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.039100 |
| 2 3 | 2 2 | 52 | | -0.041487 |
| 3 2 | 1 2 | 31 | | -0.039100 |
| 3 2 | 2 2 | 32 | | 0.041487 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.943577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.017004
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4554 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2813 %
||T1||/||T2|| : 7.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689284 |
| 3 2 | 1 2 | 31 | | 0.689284 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.039384 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.039384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1336 %
Double Excitation Contribution (+/-): 0.2943 % / 1.5721 %
||T1||/||T2|| : 7.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.690314 |
| 3 2 | 1 2 | 31 | | 0.690314 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028068 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.040433 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.040433 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027323
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= 0.568917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448546 12.205564
2 0.568929 15.481358
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.741722640073760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7386 %
Double Excitation Contribution (+/-): 0.2409 % / 99.0205 %
||T1||/||T2|| : 0.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.039743 |
| 2 3 | 2 2 | 52 | | -0.041798 |
| 3 2 | 1 2 | 31 | | -0.039743 |
| 3 2 | 2 2 | 32 | | 0.041798 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.943186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.017188
Printed all double excitations greater than 0.199260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4585 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2790 %
||T1||/||T2|| : 7.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689293 |
| 3 2 | 1 2 | 31 | | 0.689293 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.039325 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.039325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024832
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455481 12.394282
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455109 12.384151
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455129 12.384694
Converged root to diff. -0.000020 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.855522983179242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8293 %
Double Excitation Contribution (+/-): 0.2462 % / 98.9245 %
||T1||/||T2|| : 0.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.043586 |
| 2 3 | 2 2 | 52 | | -0.043236 |
| 3 2 | 1 2 | 31 | | -0.043586 |
| 3 2 | 2 2 | 32 | | 0.043236 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.941272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.018213
Printed all double excitations greater than 0.199169
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0251664870
Total MP2 energy: -460.2782650223
Total CC2 energy: -460.2799391231
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3292042 | 8.95810 | 72251.981 | 96.92 |
| ^1A1 | 2 | 0.5840087 | 15.89168 | 128175.091 | 96.15 |
| ^1A1 | 3 | 0.6311871 | 17.17547 | 138529.547 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1496144 | 4.07121 | 32836.560 | 99.55 |
| ^3A1 | 2 | 0.5381594 | 14.64406 | 118112.343 | 99.30 |
| ^3A1 | 3 | 0.5452768 | 14.83774 | 119674.423 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1509621 | 4.10789 | 33132.359 | 94.65 |
| ^1B1 | 2 | 0.4807936 | 13.08306 | 105522.002 | 94.32 |
| ^1B1 | 3 | 0.5396745 | 14.68529 | 118444.860 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1331596 | 3.62346 | 29225.145 | 98.73 |
| ^3B1 | 2 | 0.4674274 | 12.71935 | 102588.460 | 98.31 |
| ^3B1 | 3 | 0.5228067 | 14.22629 | 114742.808 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1509621 | 4.10789 | 33132.359 | 94.65 |
| ^1B2 | 2 | 0.4807936 | 13.08306 | 105522.002 | 94.32 |
| ^1B2 | 3 | 0.5396745 | 14.68529 | 118444.860 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1331596 | 3.62346 | 29225.145 | 98.73 |
| ^3B2 | 2 | 0.4674274 | 12.71935 | 102588.460 | 98.31 |
| ^3B2 | 3 | 0.5228067 | 14.22629 | 114742.808 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5939896 | 16.16328 | 130365.653 | 96.78 |
| ^1A2 | 2 | 0.5956611 | 16.20876 | 130732.509 | 96.89 |
| ^1A2 | 3 | 0.6587019 | 17.92419 | 144568.353 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5739372 | 15.61763 | 125964.650 | 99.09 |
| ^3A2 | 2 | 0.5977245 | 16.26491 | 131185.356 | 98.95 |
| ^3A2 | 3 | 0.6315834 | 17.18626 | 138616.523 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9507348731
2 ^1A1 -459.6959304321
3 ^1A1 -459.6487520597
1 ^3A1 -460.1303247460
2 ^3A1 -459.7417796871
3 ^3A1 -459.7346623247
1 ^1B1 -460.1289769843
2 ^1B1 -459.7991455018
3 ^1B1 -459.7402646261
1 ^3B1 -460.1467795646
2 ^3B1 -459.8125117032
3 ^3B1 -459.7571324176
1 ^1B2 -460.1289769843
2 ^1B2 -459.7991455018
3 ^1B2 -459.7402646261
1 ^3B2 -460.1467795646
2 ^3B2 -459.8125117032
3 ^3B2 -459.7571324176
1 ^1A2 -459.6859494953
2 ^1A2 -459.6842779778
3 ^1A2 -459.6212372335
1 ^3A2 -459.7060019426
2 ^3A2 -459.6822146570
3 ^3A2 -459.6483557684
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2799391231
Total CCSD energy: -460.2999850974
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3272684 | 8.90543 | 71827.106 | 93.58 |
| ^1A1 | 2 | 0.5439662 | 14.80207 | 119386.771 | 55.77 |
| ^1A1 | 3 | 0.5755007 | 15.66017 | 126307.811 | 85.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1509367 | 4.10720 | 33126.767 | 99.40 |
| ^3A1 | 2 | 0.5369408 | 14.61090 | 117844.880 | 98.57 |
| ^3A1 | 3 | 0.5421312 | 14.75214 | 118984.038 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1421320 | 3.86761 | 31194.379 | 88.75 |
| ^1B1 | 2 | 0.4800301 | 13.06228 | 105354.428 | 89.98 |
| ^1B1 | 3 | 0.5378125 | 14.63462 | 118036.202 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1281700 | 3.48768 | 28130.071 | 97.47 |
| ^3B1 | 2 | 0.4640957 | 12.62869 | 101857.224 | 95.81 |
| ^3B1 | 3 | 0.5225529 | 14.21939 | 114687.103 | 96.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1421320 | 3.86761 | 31194.379 | 88.75 |
| ^1B2 | 2 | 0.4800301 | 13.06228 | 105354.428 | 89.98 |
| ^1B2 | 3 | 0.5378125 | 14.63462 | 118036.202 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1281700 | 3.48768 | 28130.071 | 97.47 |
| ^3B2 | 2 | 0.4640957 | 12.62869 | 101857.224 | 95.81 |
| ^3B2 | 3 | 0.5225529 | 14.21939 | 114687.103 | 96.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5887208 | 16.01991 | 129209.288 | 94.44 |
| ^1A2 | 2 | 0.5901953 | 16.06003 | 129532.890 | 95.27 |
| ^1A2 | 3 | 0.6176662 | 16.80755 | 135562.055 | 6.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5649794 | 15.37387 | 123998.652 | 15.91 |
| ^3A2 | 2 | 0.5704505 | 15.52275 | 125199.403 | 98.81 |
| ^3A2 | 3 | 0.5926710 | 16.12740 | 130076.251 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9727167173
2 ^1A1 -459.7560189390
3 ^1A1 -459.7244843594
1 ^3A1 -460.1490484387
2 ^3A1 -459.7630443121
3 ^3A1 -459.7578539244
1 ^1B1 -460.1578530489
2 ^1B1 -459.8199549972
3 ^1B1 -459.7621725826
1 ^3B1 -460.1718150616
2 ^3B1 -459.8358894320
3 ^3B1 -459.7774322018
1 ^1B2 -460.1578530489
2 ^1B2 -459.8199549972
3 ^1B2 -459.7621725826
1 ^3B2 -460.1718150616
2 ^3B2 -459.8358894320
3 ^3B2 -459.7774322018
1 ^1A2 -459.7112642577
2 ^1A2 -459.7097898189
3 ^1A2 -459.6823189229
1 ^3A2 -459.7350056639
2 ^3A2 -459.7295346372
3 ^3A2 -459.7073140823
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2999850974
Total CC3 energy: -460.3106521117
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3218115 | 8.75694 | 70629.467 | 92.13 |
| ^1A1 | 2 | 0.4961103 | 13.49985 | 108883.619 | 34.35 |
| ^1A1 | 3 | 0.5625148 | 15.30681 | 123457.729 | 66.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1531867 | 4.16842 | 33620.594 | 99.33 |
| ^3A1 | 2 | 0.5335009 | 14.51730 | 117089.923 | 97.06 |
| ^3A1 | 3 | 0.5405433 | 14.70893 | 118635.534 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1345751 | 3.66197 | 29535.822 | 85.58 |
| ^1B1 | 2 | 0.4716531 | 12.83433 | 103515.882 | 78.02 |
| ^1B1 | 3 | 0.5130971 | 13.96208 | 112611.797 | 23.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1229949 | 3.34686 | 26994.259 | 96.72 |
| ^3B1 | 2 | 0.4454152 | 12.12037 | 97757.346 | 71.81 |
| ^3B1 | 3 | 0.4781931 | 13.01230 | 104951.250 | 84.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1345751 | 3.66197 | 29535.822 | 85.58 |
| ^1B2 | 2 | 0.4716531 | 12.83433 | 103515.882 | 78.02 |
| ^1B2 | 3 | 0.5130971 | 13.96208 | 112611.797 | 23.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1229949 | 3.34686 | 26994.259 | 96.72 |
| ^3B2 | 2 | 0.4454152 | 12.12037 | 97757.346 | 71.81 |
| ^3B2 | 3 | 0.4781931 | 13.01230 | 104951.250 | 84.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5043397 | 13.72378 | 110689.761 | 0.45 |
| ^1A2 | 2 | 0.5871770 | 15.97790 | 128870.450 | 93.66 |
| ^1A2 | 3 | 0.5881698 | 16.00491 | 129088.353 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4551291 | 12.38469 | 99889.297 | 0.83 |
| ^3A2 | 2 | 0.5689295 | 15.48136 | 124865.585 | 98.46 |
| ^3A2 | 3 | 0.5904347 | 16.06654 | 129585.432 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9888405777
2 ^1A1 -459.8145418333
3 ^1A1 -459.7481373040
1 ^3A1 -460.1574654130
2 ^3A1 -459.7771511635
3 ^3A1 -459.7701088398
1 ^1B1 -460.1760770047
2 ^1B1 -459.8389990431
3 ^1B1 -459.7975550046
1 ^3B1 -460.1876572151
2 ^3B1 -459.8652368661
3 ^3B1 -459.8324590271
1 ^1B2 -460.1760770047
2 ^1B2 -459.8389990431
3 ^1B2 -459.7975550046
1 ^3B2 -460.1876572151
2 ^3B2 -459.8652368661
3 ^3B2 -459.8324590271
1 ^1A2 -459.8063124474
2 ^1A2 -459.7234751330
3 ^1A2 -459.7224822931
1 ^3A2 -459.8555229832
2 ^3A2 -459.7417226401
3 ^3A2 -459.7202174323
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7030.797 1809.719
Date and time (Linux) : Thu Jan 16 10:50:21 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 57 minutes 11 seconds
Total wall time used in DALTON: 30 minutes 10 seconds
Date and time (Linux) : Thu Jan 16 10:50:21 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink