8094 lines
319 KiB
Plaintext
8094 lines
319 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 2020
|
||
Host name : nazare094.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
5 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
|
||
Charge=17.0 Atoms=1
|
||
Cl 0.00000000 0.0000000000 3.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 17.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.08403986 Isotope 1
|
||
1 : 0.00000000 0.00000000 -2.91596014 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
|
||
|
||
|
||
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 : 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.468825 0.000000 1.000000 0.000000
|
||
IC 2.468825 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 204704.30 MHz ( 6.828200 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.666666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.48728251 -3.78029483 -12.60970625
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
|
||
-0.313686 -0.222224 -0.172936 -0.020898
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-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 -459.994492634 9.79D-01 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003901
|
||
@ MULPOP H 0.05; Cl -0.05;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.047559203 2.03D-01 -5.31D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000207
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.051268111 5.77D-02 -3.71D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000989
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.051665229 1.41D-02 -3.97D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000769
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.051702431 2.91D-03 -3.72D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000791
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.051703835 6.52D-04 -1.40D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000796
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.051703881 5.51D-05 -4.63D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000798
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.051703882 9.12D-06 -3.98D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000798
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.051703882 8.84D-07 -9.27D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.051703881889 8.84D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.85828997 -10.57532390 -8.04363974 -1.07284567 -0.55701372
|
||
0.06311070 0.52928586 0.72219156 0.82510568 0.98621149
|
||
1.12807379 2.05868482 3.16670478
|
||
|
||
2 B1 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783
|
||
|
||
|
||
3 B2 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783
|
||
|
||
|
||
4 A2 0.98621149
|
||
|
||
E(LUMO) : 0.06311070 au (symmetry 1)
|
||
- E(HOMO) : -0.46547220 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.52858290 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.051703881889
|
||
@ Nuclear repulsion: 5.666666666667
|
||
@ Electronic energy: -465.718370548555
|
||
|
||
@ Final gradient norm: 0.000000883507
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 0.0002 0.0004 -0.1740 -0.5878 -0.5114 1.9407
|
||
2 H :s 0.0000 0.0005 -0.0004 0.0648 0.1149 -0.7832 -2.2416
|
||
3 H :pz -0.0000 -0.0001 0.0002 -0.0173 -0.0354 0.0080 0.0340
|
||
4 Cl :s -1.0000 -0.0000 -0.0000 0.0007 -0.0009 -0.0093 0.0030
|
||
5 Cl :s -0.0001 1.0012 -0.0043 0.0070 0.0005 -0.0508 0.0133
|
||
6 Cl :s -0.0008 0.0084 0.0023 -0.9487 0.2118 0.1519 0.0185
|
||
7 Cl :s -0.0002 0.0016 -0.0006 -0.0073 0.0746 0.4644 0.1970
|
||
8 Cl :pz 0.0000 -0.0049 -1.0001 -0.0022 -0.0054 0.0081 -0.0024
|
||
9 Cl :pz -0.0000 -0.0009 -0.0001 0.0359 0.7376 -0.5416 0.1778
|
||
10 Cl :pz 0.0000 0.0010 0.0011 -0.0068 -0.0424 -0.4169 -0.1314
|
||
11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715
|
||
12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715
|
||
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0068 -0.0359 -0.0394 0.1967
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s 0.0324 0.3679 0.0000 1.1049 0.4490 0.0896
|
||
2 H :s -0.0082 -1.2008 -0.0000 -0.5957 0.3898 -0.2997
|
||
3 H :pz 0.1110 -0.1936 -0.0000 -0.2490 1.1937 0.1290
|
||
4 Cl :s -0.1154 -0.1486 -0.0000 0.0580 0.0587 0.0069
|
||
5 Cl :s -0.7431 -0.9597 -0.0000 0.3802 0.3524 0.6663
|
||
6 Cl :s -1.8158 -2.2003 -0.0000 0.8973 0.4943 3.7481
|
||
7 Cl :s 2.5961 3.5814 0.0000 -1.3065 -1.5066 0.1699
|
||
8 Cl :pz -0.1357 0.1289 0.0000 -0.1001 0.0011 0.0175
|
||
9 Cl :pz -1.2820 1.1231 0.0000 -0.8487 0.2834 0.1404
|
||
10 Cl :pz 1.4987 -1.6840 -0.0000 1.1137 0.4653 -0.2174
|
||
11 Cl :dxx -0.1726 -0.0853 -0.5000 0.2832 0.2953 -1.0341
|
||
12 Cl :dyy -0.1726 -0.0853 0.5000 0.2832 0.2953 -1.0341
|
||
13 Cl :dzz -0.1193 -0.3608 -0.0000 -0.3749 -0.3154 -1.0526
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0000 -0.0151 0.0586 -0.2850 0.9812
|
||
2 Cl :px -0.9999 0.0007 -0.1902 -0.0187 0.0288
|
||
3 Cl :px 0.0030 -0.9718 -1.8046 -0.1368 0.1734
|
||
4 Cl :px -0.0010 -0.0301 2.0454 0.2113 -0.3379
|
||
5 Cl :dxz 0.0002 0.0104 -0.0446 0.9208 0.4098
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0000 -0.0151 0.0586 -0.2850 0.9812
|
||
2 Cl :py -0.9999 0.0007 -0.1902 -0.0187 0.0288
|
||
3 Cl :py 0.0030 -0.9718 -1.8046 -0.1368 0.1734
|
||
4 Cl :py -0.0010 -0.0301 2.0454 0.2113 -0.3379
|
||
5 Cl :dyz 0.0002 0.0104 -0.0446 0.9208 0.4098
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8583
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5753
|
||
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0436
|
||
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0404
|
||
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0404
|
||
In total frozen-core per symmetry-class: 3 1 1 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2030322858551017
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2030196737975984
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2036946303873037
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2037713579351816
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2037700151865351
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2037700367527009
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2037700135913951
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2037700039713854
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.203770003971
|
||
Final 2-norm of the CC vector function: 2.21939874D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
|
||
Total MP2 energy: -460.2030322859
|
||
|
||
Total CC2 energy: -460.2037700040
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no.303
|
||
Start vector guessed from diagonal
|
||
... selected element no.431
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3971180848 10.8061327812
|
||
2 0.7313975996 19.9023410936
|
||
3 0.8033024904 21.8589727045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.806651919210594
|
||
@@ 1 2 -459.472372404346572
|
||
@@ 1 3 -459.400467513521448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6783 %
|
||
|
||
Double Excitation Contribution : 2.3217 %
|
||
|
||
||T1||/||T2|| : 6.4863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.976882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.037810 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.032453 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.062829 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.035813 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.035687 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.035537 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.035537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197665
|
||
|
||
Printed all double excitations greater than 0.030474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2937 %
|
||
|
||
Double Excitation Contribution : 9.7063 %
|
||
|
||
||T1||/||T2|| : 3.0500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.923684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.139016 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.102321 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.075993 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067155 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067155 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067155 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.190046
|
||
|
||
Printed all double excitations greater than 0.062310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1956 %
|
||
|
||
Double Excitation Contribution : 3.8044 %
|
||
|
||
||T1||/||T2|| : 5.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.950308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.125605 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.043931 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.196159
|
||
|
||
Printed all double excitations greater than 0.039010
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2277305800 6.1968643092
|
||
2 0.6686031038 18.1936159415
|
||
3 0.7041194613 19.1600651913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.976039423956024
|
||
@@ 1 2 -459.535166900170339
|
||
@@ 1 3 -459.499650542665222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0963 % / 0.2776 %
|
||
|
||
||T1||/||T2|| : 16.3245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.975121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016679 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.016312 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.014632 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015514 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199626
|
||
|
||
|
||
Printed all double excitations greater than 0.012229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 1.0925 %
|
||
|
||
||T1||/||T2|| : 9.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.899581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.036370 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.022911 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.023685 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.023685 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.027639 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.027639 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.027639 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.027639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9029
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.4226 %
|
||
|
||
||T1||/||T2|| : 13.3188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.970153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.017646 |
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019625 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.026444 |
|
||
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015001 |
|
||
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015708 |
|
||
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.014974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2047965439 5.5727974410
|
||
2 0.6592239651 17.9383965955
|
||
3 0.8211177201 22.3437497624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.998973460069351
|
||
@@ 2 2 -459.544546038845510
|
||
@@ 2 3 -459.382652283901791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3175 %
|
||
|
||
Double Excitation Contribution : 3.6825 %
|
||
|
||
||T1||/||T2|| : 5.1142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.973693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.123539 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.040873 |
|
||
| 1 2 2 2 | 5 1 1 1 | 11 17 | 251 | 0.038392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196283
|
||
|
||
Printed all double excitations greater than 0.038380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9810 %
|
||
|
||
Double Excitation Contribution : 5.0190 %
|
||
|
||
||T1||/||T2|| : 4.3502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.965206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057362 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.144776 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.064905 |
|
||
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.045846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194916
|
||
|
||
Printed all double excitations greater than 0.044806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7979 %
|
||
|
||
Double Excitation Contribution : 2.2021 %
|
||
|
||
||T1||/||T2|| : 6.6641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.982323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.043092 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030023 |
|
||
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | -0.034928 |
|
||
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036198 |
|
||
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034492 |
|
||
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
Printed all double excitations greater than 0.029679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.606
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1819610518 4.9514120923
|
||
2 0.6452053134 17.5569296779
|
||
3 0.7862907434 21.3960595193
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.021808952150536
|
||
@@ 2 2 -459.558564690547030
|
||
@@ 2 3 -459.417479260573032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 0.7237 %
|
||
|
||
||T1||/||T2|| : 10.5667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.051537 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.019597 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4668 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 7.9268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.972847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025123 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.054394 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.068886 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.030343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1446 % / 0.4704 %
|
||
|
||
||T1||/||T2|| : 12.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.977013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026395 |
|
||
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016620 |
|
||
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.016310 |
|
||
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.016310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.015685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no.178
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2047965439 5.5727974410
|
||
2 0.6592239651 17.9383965955
|
||
3 0.8211177201 22.3437497624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.998973460069351
|
||
@@ 3 2 -459.544546038845510
|
||
@@ 3 3 -459.382652283901791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3175 %
|
||
|
||
Double Excitation Contribution : 3.6825 %
|
||
|
||
||T1||/||T2|| : 5.1142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.973693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.123539 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.040873 |
|
||
| 3 2 1 2 | 3 3 1 1 | 3 19 | 273 | 0.038392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196283
|
||
|
||
Printed all double excitations greater than 0.038380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9810 %
|
||
|
||
Double Excitation Contribution : 5.0190 %
|
||
|
||
||T1||/||T2|| : 4.3502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.965206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.144776 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.064905 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.057362 |
|
||
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.045846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194916
|
||
|
||
Printed all double excitations greater than 0.044806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7979 %
|
||
|
||
Double Excitation Contribution : 2.2021 %
|
||
|
||
||T1||/||T2|| : 6.6641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.982323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.034928 |
|
||
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030023 |
|
||
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034492 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.043092 |
|
||
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036198 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
Printed all double excitations greater than 0.029679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no.628
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1819610518 4.9514120923
|
||
2 0.6452053134 17.5569296779
|
||
3 0.7862907434 21.3960595193
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.021808952150536
|
||
@@ 3 2 -459.558564690547030
|
||
@@ 3 3 -459.417479260573032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 0.7237 %
|
||
|
||
||T1||/||T2|| : 10.5667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.051537 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.019597 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4668 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 7.9268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.972847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.054394 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.068886 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030343 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.025123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1446 % / 0.4704 %
|
||
|
||
||T1||/||T2|| : 12.7120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.977013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016620 |
|
||
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.016310 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026395 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.016310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.015685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.120
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8503078693 23.1380541274
|
||
2 0.8513761115 23.1671224774
|
||
3 0.9553473350 25.9963233860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.353462134701999
|
||
@@ 4 2 -459.352393892464477
|
||
@@ 4 3 -459.248422668996511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4858 %
|
||
|
||
Double Excitation Contribution : 1.5142 %
|
||
|
||
||T1||/||T2|| : 8.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.701412 |
|
||
| 3 2 | 1 1 | 3 | | 0.701412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.031073 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.031073 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.031073 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
Printed all double excitations greater than 0.024611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3888 %
|
||
|
||
Double Excitation Contribution : 1.6112 %
|
||
|
||
||T1||/||T2|| : 7.8146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.701147 |
|
||
| 3 2 | 1 1 | 3 | | 0.701147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.031068 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031068 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.035196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
Printed all double excitations greater than 0.025386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2120 %
|
||
|
||
Double Excitation Contribution : 1.7880 %
|
||
|
||
||T1||/||T2|| : 7.4113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | -0.699788 |
|
||
| 3 2 | 2 1 | 4 | | 0.699788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.032787 |
|
||
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032787 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032787 |
|
||
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.032787 |
|
||
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.031931 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.031931 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.031931 |
|
||
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.031931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
Printed all double excitations greater than 0.026743
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.521
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8120814042 22.0978590983
|
||
2 0.8533830017 23.2217327367
|
||
3 0.9159578970 24.9244822547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.391688599814302
|
||
@@ 4 2 -459.350387002299726
|
||
@@ 4 3 -459.287812106998558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.2903 %
|
||
|
||
||T1||/||T2|| : 16.1145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.704134 |
|
||
| 3 2 | 1 1 | 3 | | 0.704134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014448 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.3816 %
|
||
|
||
||T1||/||T2|| : 14.5651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.705149 |
|
||
| 3 2 | 1 1 | 3 | | -0.705149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.017787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 0.3320 %
|
||
|
||
||T1||/||T2|| : 15.3537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | 0.700299 |
|
||
| 3 2 | 2 1 | 4 | | 0.700299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.015539 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.015539 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.013882 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.015504 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.015504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199577
|
||
|
||
|
||
Printed all double excitations greater than 0.012999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2037700039713854
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2170111599177744
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2211018528447539
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2214001534910039
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2213956130531756
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2213798014028612
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2213817974422341
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2213815679493791
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2213815050080257
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2213815242531041
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2213815353945847
|
||
Iter. 11: Coupled cluster CCSD energy : -460.2213815362611626
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.221381536261
|
||
Final 2-norm of the CC vector function: 9.27917680D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
|
||
Total RSTAR energy: -460.2037700040
|
||
|
||
Total CCSD energy: -460.2213815363
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
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 0.3950313567 10.7493500225
|
||
2 0.6318650497 17.1939226358
|
||
3 0.7371125319 20.0578523128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.826350179548001
|
||
@@ 1 2 -459.589516486578304
|
||
@@ 1 3 -459.484269004315138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4980 %
|
||
|
||
Double Excitation Contribution : 4.5020 %
|
||
|
||
||T1||/||T2|| : 4.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.963951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.048269 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.124106 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.049162 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.043765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195446
|
||
|
||
Printed all double excitations greater than 0.042436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8652 %
|
||
|
||
Double Excitation Contribution : 40.1348 %
|
||
|
||
||T1||/||T2|| : 1.2213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.737671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.150628 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.302987 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.168311 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.268513 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.268513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9117
|
||
|
||
Printed all single excitations greater than 0.154745
|
||
|
||
Printed all double excitations greater than 0.126704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5069 %
|
||
|
||
Double Excitation Contribution : 80.4931 %
|
||
|
||
||T1||/||T2|| : 0.4923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.360151 |
|
||
| 1 1 | 1 2 | 9 | | 0.140783 |
|
||
| 1 1 | 2 2 | 10 | | 0.152503 |
|
||
| 1 1 | 6 2 | 14 | | 0.111781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.369630 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.193457 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.496708 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.496708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9235
|
||
|
||
Printed all single excitations greater than 0.088333
|
||
|
||
Printed all double excitations greater than 0.179436
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
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 0.2293072903 6.2397687796
|
||
2 0.6359965298 17.3063459285
|
||
3 0.7030931136 19.1321368502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.992074245919412
|
||
@@ 1 2 -459.585385006465629
|
||
@@ 1 3 -459.518288422637340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.4274 %
|
||
|
||
||T1||/||T2|| : 13.7393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.974344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020086 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.021229 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015636 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018968 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1037 % / 3.5447 %
|
||
|
||
||T1||/||T2|| : 5.1390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.920304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.079044 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.041467 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.039034 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.039034 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.046639 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.050873 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.050873 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.046639 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.050873 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.050873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9342
|
||
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
|
||
Printed all double excitations greater than 0.038202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.7889 %
|
||
|
||
||T1||/||T2|| : 10.3851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.972198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024230 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044432 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.021056 |
|
||
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019392 |
|
||
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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 0.1962406955 5.3399809632
|
||
2 0.6451265170 17.5547855172
|
||
3 0.6802892248 18.5116114712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.025140840749316
|
||
@@ 2 2 -459.576255019294138
|
||
@@ 2 3 -459.541092311412683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8730 %
|
||
|
||
Double Excitation Contribution : 8.1270 %
|
||
|
||
||T1||/||T2|| : 3.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.949954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.216513 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.066112 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.063185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.191701
|
||
|
||
Printed all double excitations greater than 0.057016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.9707 %
|
||
|
||
Double Excitation Contribution : 30.0293 %
|
||
|
||
||T1||/||T2|| : 1.5265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.193646 |
|
||
| 1 2 | 2 1 | 8 | | 0.807522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.436828 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.110095 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.231483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.167297
|
||
|
||
Printed all double excitations greater than 0.109598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.1224 %
|
||
|
||
Double Excitation Contribution : 78.8776 %
|
||
|
||
||T1||/||T2|| : 0.5175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.157883 |
|
||
| 1 2 | 2 1 | 8 | | -0.404924 |
|
||
| 1 2 | 6 1 | 12 | | 0.128283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.847652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.091918
|
||
|
||
Printed all double excitations greater than 0.177626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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 0.1776848341 4.8350502898
|
||
2 0.6150184180 16.7355024674
|
||
3 0.6460370191 17.5795615395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.043696702132024
|
||
@@ 2 2 -459.606363118298077
|
||
@@ 2 3 -459.575344517200222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 1.5952 %
|
||
|
||
||T1||/||T2|| : 7.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.979525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.092745 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.031471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5130 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7299 % / 54.7570 %
|
||
|
||
||T1||/||T2|| : 0.8777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.317272 |
|
||
| 1 2 | 2 1 | 8 | | 0.534177 |
|
||
| 1 2 | 6 1 | 12 | | 0.164950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.688271 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.167304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.131929
|
||
|
||
|
||
Printed all double excitations greater than 0.150316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1256 % / 8.7887 %
|
||
|
||
||T1||/||T2|| : 3.1965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.931958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.269701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.190878
|
||
|
||
|
||
Printed all double excitations greater than 0.059714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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 0.1962406955 5.3399809632
|
||
2 0.6451265170 17.5547855172
|
||
3 0.6802892248 18.5116114712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.025140840749316
|
||
@@ 3 2 -459.576255019294138
|
||
@@ 3 3 -459.541092311412683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8730 %
|
||
|
||
Double Excitation Contribution : 8.1270 %
|
||
|
||
||T1||/||T2|| : 3.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.949954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.066112 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.216513 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.063185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.191701
|
||
|
||
Printed all double excitations greater than 0.057016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.9707 %
|
||
|
||
Double Excitation Contribution : 30.0293 %
|
||
|
||
||T1||/||T2|| : 1.5265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.193646 |
|
||
| 1 3 | 2 1 | 9 | | 0.807522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.231483 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.436828 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.110095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.167297
|
||
|
||
Printed all double excitations greater than 0.109598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.1224 %
|
||
|
||
Double Excitation Contribution : 78.8776 %
|
||
|
||
||T1||/||T2|| : 0.5175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.157883 |
|
||
| 1 3 | 2 1 | 9 | | -0.404924 |
|
||
| 1 3 | 6 1 | 13 | | 0.128283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.847652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.091918
|
||
|
||
Printed all double excitations greater than 0.177626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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 0.1776848341 4.8350502898
|
||
2 0.6150184180 16.7355024674
|
||
3 0.6460370191 17.5795615395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.043696702131967
|
||
@@ 3 2 -459.606363118298077
|
||
@@ 3 3 -459.575344517200165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 1.5952 %
|
||
|
||
||T1||/||T2|| : 7.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.979525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.092745 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.031471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5130 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7299 % / 54.7570 %
|
||
|
||
||T1||/||T2|| : 0.8777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.317272 |
|
||
| 1 3 | 2 1 | 9 | | 0.534177 |
|
||
| 1 3 | 6 1 | 13 | | 0.164950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.167304 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.688271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.131929
|
||
|
||
|
||
Printed all double excitations greater than 0.150316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1256 % / 8.7887 %
|
||
|
||
||T1||/||T2|| : 3.1965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.931958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.269701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.190878
|
||
|
||
|
||
Printed all double excitations greater than 0.059714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
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 0.6801945932 18.5090364129
|
||
2 0.8423047414 22.9202779402
|
||
3 0.8458356797 23.0163596589
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.541186943069249
|
||
@@ 4 2 -459.379076794859145
|
||
@@ 4 3 -459.375545856557949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6116 %
|
||
|
||
Double Excitation Contribution : 99.3884 %
|
||
|
||
||T1||/||T2|| : 0.0784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.044854 |
|
||
| 2 3 | 2 1 | 7 | | -0.032260 |
|
||
| 3 2 | 1 1 | 3 | | -0.044854 |
|
||
| 3 2 | 2 1 | 4 | | -0.032260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.015641
|
||
|
||
Printed all double excitations greater than 0.199387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7901 %
|
||
|
||
Double Excitation Contribution : 3.2099 %
|
||
|
||
||T1||/||T2|| : 5.4912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.695592 |
|
||
| 3 2 | 1 1 | 3 | | 0.695592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039334 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039334 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039334 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7969 %
|
||
|
||
Double Excitation Contribution : 3.2031 %
|
||
|
||
||T1||/||T2|| : 5.4972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.695335 |
|
||
| 3 2 | 1 1 | 3 | | 0.695335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.037675 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037675 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.049843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196771
|
||
|
||
Printed all double excitations greater than 0.035795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
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 0.6247784383 17.0010861306
|
||
2 0.8069940574 21.9594253512
|
||
3 0.8451201631 22.9968894618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.596603097963964
|
||
@@ 4 2 -459.414387478856213
|
||
@@ 4 3 -459.376261373156694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 98.1469 %
|
||
|
||
||T1||/||T2|| : 0.1260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.070916 |
|
||
| 2 3 | 2 1 | 7 | | -0.052719 |
|
||
| 3 2 | 1 1 | 3 | | 0.070916 |
|
||
| 3 2 | 2 1 | 4 | | 0.052719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.941536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.025007
|
||
|
||
|
||
Printed all double excitations greater than 0.198430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1000 % / 0.6141 %
|
||
|
||
||T1||/||T2|| : 11.7910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703310 |
|
||
| 3 2 | 1 1 | 3 | | 0.703310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.018873 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.018873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1305 % / 0.8292 %
|
||
|
||
||T1||/||T2|| : 10.1586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703425 |
|
||
| 3 2 | 1 1 | 3 | | -0.703425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.020346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019593
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2213815362611626
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2240165106320546
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2242698205927809
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2243986647346787
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2244061522659422
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2244040262604585
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2244032016254209
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2244030080001380
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2244030192481432
|
||
Iter. 9: Coupled cluster CC3 energy : -460.2244030238086339
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.224403023809
|
||
Final 2-norm of the CC vector function: 1.75170171D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
|
||
Total RSTAR energy: -460.2213815363
|
||
|
||
Total CC3 energy: -460.2244030238
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
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= 0.737113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3909010544 10.6369587785
|
||
2 0.5879523854 15.9989982570
|
||
3 0.6877212763 18.7138478793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.833501969441159
|
||
@@ 1 2 -459.636450638383337
|
||
@@ 1 3 -459.536681747487251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8030 %
|
||
|
||
Double Excitation Contribution : 5.1970 %
|
||
|
||
||T1||/||T2|| : 4.2710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.960659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.055512 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.141204 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194734
|
||
|
||
Printed all double excitations greater than 0.045594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.6979 %
|
||
|
||
Double Excitation Contribution : 64.3021 %
|
||
|
||
||T1||/||T2|| : 0.7451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.560018 |
|
||
| 1 1 | 1 2 | 9 | | 0.123781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.336654 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.430916 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.430916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.119496
|
||
|
||
Printed all double excitations greater than 0.160377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3805 %
|
||
|
||
Double Excitation Contribution : 65.6195 %
|
||
|
||
||T1||/||T2|| : 0.7238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.519682 |
|
||
| 1 1 | 1 2 | 9 | | 0.186827 |
|
||
| 1 1 | 6 2 | 14 | | 0.118928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.435215 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.218724 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.390587 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.390587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
Printed all single excitations greater than 0.117270
|
||
|
||
Printed all double excitations greater than 0.162012
|
||
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= 0.687721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391025 10.640338
|
||
2 0.589249 16.034268
|
||
3 0.688750 18.741852
|
||
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= 0.688750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391023 10.640278
|
||
2 0.589227 16.033694
|
||
3 0.688733 18.741367
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.535670450570080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8179 %
|
||
|
||
Double Excitation Contribution : 5.1821 %
|
||
|
||
||T1||/||T2|| : 4.2775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.960735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.055337 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.140853 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194749
|
||
|
||
Printed all double excitations greater than 0.045528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2690 %
|
||
|
||
Double Excitation Contribution : 63.7310 %
|
||
|
||
||T1||/||T2|| : 0.7544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.564694 |
|
||
| 1 1 | 1 2 | 9 | | 0.124097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.336832 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.427112 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.427112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9014
|
||
|
||
Printed all single excitations greater than 0.120447
|
||
|
||
Printed all double excitations greater than 0.159663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0927 %
|
||
|
||
Double Excitation Contribution : 65.9073 %
|
||
|
||
||T1||/||T2|| : 0.7192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.517464 |
|
||
| 1 1 | 1 2 | 9 | | 0.185626 |
|
||
| 1 1 | 6 2 | 14 | | 0.118623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.432911 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.217943 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.393593 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.393593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
Printed all single excitations greater than 0.116778
|
||
|
||
Printed all double excitations greater than 0.162367
|
||
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= 0.589227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391254 10.646560
|
||
2 0.591619 16.098782
|
||
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= 0.591619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391249 10.646434
|
||
2 0.591581 16.097744
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.632821795713596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8442 %
|
||
|
||
Double Excitation Contribution : 5.1558 %
|
||
|
||
||T1||/||T2|| : 4.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.960859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.054962 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.140287 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194776
|
||
|
||
Printed all double excitations greater than 0.045413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3571 %
|
||
|
||
Double Excitation Contribution : 62.6429 %
|
||
|
||
||T1||/||T2|| : 0.7722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.573521 |
|
||
| 1 1 | 1 2 | 9 | | 0.124684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.337187 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.419831 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.419831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9004
|
||
|
||
Printed all single excitations greater than 0.122241
|
||
|
||
Printed all double excitations greater than 0.158295
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391676 10.658043
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391675 10.658024
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.832727835019682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8963 %
|
||
|
||
Double Excitation Contribution : 5.1037 %
|
||
|
||
||T1||/||T2|| : 4.3120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.961110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.054413 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.138997 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194829
|
||
|
||
Printed all double excitations greater than 0.045183
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
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= 0.703093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2294560526 6.2438168069
|
||
2 0.6313854154 17.1808711234
|
||
3 0.7017345865 19.0951694479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.994946971197464
|
||
@@ 1 2 -459.593017608396053
|
||
@@ 1 3 -459.522668437265224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 0.4619 %
|
||
|
||
||T1||/||T2|| : 13.2605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.974439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022201 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022481 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016056 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019575 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 4.2792 %
|
||
|
||
||T1||/||T2|| : 4.6603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.917688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.092157 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046400 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042322 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042322 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048416 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.055893 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.055893 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048416 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.055893 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.055893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
|
||
Printed all double excitations greater than 0.041960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 0.8988 %
|
||
|
||
||T1||/||T2|| : 9.7371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.971149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026834 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.049948 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.021759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020433
|
||
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= 0.701735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229456 6.243826
|
||
2 0.631385 17.180854
|
||
3 0.701735 19.095184
|
||
|
||
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 -459.522667890871503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 0.4619 %
|
||
|
||
||T1||/||T2|| : 13.2605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.974438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022201 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022481 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016056 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019575 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 4.2792 %
|
||
|
||
||T1||/||T2|| : 4.6603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.917689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.092157 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046400 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042322 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042322 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048416 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.055894 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.055894 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048416 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.055894 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.055894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
|
||
Printed all double excitations greater than 0.041960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 0.8988 %
|
||
|
||
||T1||/||T2|| : 9.7371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 10 | | 0.971150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026834 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.049947 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | 0.021759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020432
|
||
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= 0.631385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229494 6.244849
|
||
2 0.631575 17.186032
|
||
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= 0.631575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229494 6.244848
|
||
2 0.631575 17.186034
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.592827874959596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.4610 %
|
||
|
||
||T1||/||T2|| : 13.2726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.974438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.022138 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022449 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016046 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019560 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.015026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1219 % / 4.2541 %
|
||
|
||
||T1||/||T2|| : 4.6746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.917789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.091663 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046252 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.042220 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.042220 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048355 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.055748 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.055748 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048355 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.055748 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.055748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.195575
|
||
|
||
|
||
Printed all double excitations greater than 0.041838
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229690 6.250193
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229690 6.250192
|
||
|
||
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 -459.994712685210061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 0.4564 %
|
||
|
||
||T1||/||T2|| : 13.3345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 9 | | 0.974425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021824 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022293 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015992 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019489 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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= 0.680289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1908769338 5.1940255817
|
||
2 0.6135688778 16.6960584726
|
||
3 0.6523477406 17.7512850080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.033526090035082
|
||
@@ 2 2 -459.610834146027230
|
||
@@ 2 3 -459.572055283208215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0071 %
|
||
|
||
Double Excitation Contribution : 9.9929 %
|
||
|
||
||T1||/||T2|| : 3.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.939769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.250040 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.070005 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.068588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189744
|
||
|
||
Printed all double excitations greater than 0.063223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1726 %
|
||
|
||
Double Excitation Contribution : 83.8274 %
|
||
|
||
||T1||/||T2|| : 0.4392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.259405 |
|
||
| 1 2 | 2 1 | 8 | | 0.284759 |
|
||
| 1 2 | 6 1 | 12 | | 0.094462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.856634 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.207685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.080430
|
||
|
||
Printed all double excitations greater than 0.183115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7836 %
|
||
|
||
Double Excitation Contribution : 20.2164 %
|
||
|
||
||T1||/||T2|| : 1.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.886403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.361803 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.146852 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.104390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178643
|
||
|
||
Printed all double excitations greater than 0.089925
|
||
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= 0.652348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190946 5.195913
|
||
2 0.614128 16.711263
|
||
3 0.652484 17.755006
|
||
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= 0.652484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190946 5.195904
|
||
2 0.614125 16.711190
|
||
3 0.652484 17.754992
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.571919042738159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0323 %
|
||
|
||
Double Excitation Contribution : 9.9677 %
|
||
|
||
||T1||/||T2|| : 3.0054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.939909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.249595 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069973 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.068535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189771
|
||
|
||
Printed all double excitations greater than 0.063143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4301 %
|
||
|
||
Double Excitation Contribution : 83.5699 %
|
||
|
||
||T1||/||T2|| : 0.4434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.259242 |
|
||
| 1 2 | 2 1 | 8 | | 0.289408 |
|
||
| 1 2 | 6 1 | 12 | | 0.094283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.854856 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.208456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.081068
|
||
|
||
Printed all double excitations greater than 0.182833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4385 %
|
||
|
||
Double Excitation Contribution : 20.5615 %
|
||
|
||
||T1||/||T2|| : 1.9656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.884437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.367328 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.144866 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.104402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178257
|
||
|
||
Printed all double excitations greater than 0.090690
|
||
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= 0.614125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191040 5.198452
|
||
2 0.614868 16.731399
|
||
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= 0.614868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191038 5.198407
|
||
2 0.614854 16.731015
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.609549504880079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0656 %
|
||
|
||
Double Excitation Contribution : 9.9344 %
|
||
|
||
||T1||/||T2|| : 3.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.940092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.249015 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069924 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.068460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189806
|
||
|
||
Printed all double excitations greater than 0.063038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7899 %
|
||
|
||
Double Excitation Contribution : 83.2101 %
|
||
|
||
||T1||/||T2|| : 0.4492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.259029 |
|
||
| 1 2 | 2 1 | 8 | | 0.295757 |
|
||
| 1 2 | 6 1 | 12 | | 0.094043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.852380 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.209505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.081951
|
||
|
||
Printed all double excitations greater than 0.182439
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.191038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191944 5.223069
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.191944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191943 5.223025
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.032460383226748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3673 %
|
||
|
||
Double Excitation Contribution : 9.6327 %
|
||
|
||
||T1||/||T2|| : 3.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.941753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.243698 |
|
||
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.069428 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.067748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.190123
|
||
|
||
Printed all double excitations greater than 0.062073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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= 0.646037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1739429582 4.7332286649
|
||
2 0.5645084433 15.3610561402
|
||
3 0.6381628441 17.3652943380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.050460065658115
|
||
@@ 2 2 -459.659894580517459
|
||
@@ 2 3 -459.586240179756487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 1.9700 %
|
||
|
||
||T1||/||T2|| : 6.8194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.977148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.108193 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.034255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7537 % / 75.6402 %
|
||
|
||
||T1||/||T2|| : 0.5405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.365686 |
|
||
| 1 2 | 2 1 | 8 | | 0.192099 |
|
||
| 1 2 | 3 1 | 9 | | -0.112719 |
|
||
| 1 2 | 6 1 | 12 | | 0.197412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.826996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.095092
|
||
|
||
|
||
Printed all double excitations greater than 0.175948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3772 % / 2.8737 %
|
||
|
||
||T1||/||T2|| : 5.4553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.965559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.094447 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.048929 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.098306 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.045461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196722
|
||
|
||
|
||
Printed all double excitations greater than 0.036061
|
||
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= 0.638163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173952 4.733479
|
||
2 0.564687 15.365907
|
||
3 0.638177 17.365676
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.586226158086674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 1.9687 %
|
||
|
||
||T1||/||T2|| : 6.8215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.977156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.108135 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.034250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6223 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7546 % / 75.6231 %
|
||
|
||
||T1||/||T2|| : 0.5407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.365591 |
|
||
| 1 2 | 2 1 | 8 | | 0.192685 |
|
||
| 1 2 | 3 1 | 9 | | -0.112719 |
|
||
| 1 2 | 6 1 | 12 | | 0.197420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.826862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.095126
|
||
|
||
|
||
Printed all double excitations greater than 0.175929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3762 % / 2.8760 %
|
||
|
||
||T1||/||T2|| : 5.4542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.965562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.094699 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.048844 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.098194 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.045459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196721
|
||
|
||
|
||
Printed all double excitations greater than 0.036068
|
||
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= 0.564687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174085 4.737101
|
||
2 0.566291 15.409552
|
||
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= 0.566291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174084 4.737059
|
||
2 0.566259 15.408703
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.658143595526155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 1.9553 %
|
||
|
||
||T1||/||T2|| : 6.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.977243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.107595 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.034173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7861 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7622 % / 75.4518 %
|
||
|
||
||T1||/||T2|| : 0.5432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.364817 |
|
||
| 1 2 | 2 1 | 8 | | 0.198111 |
|
||
| 1 2 | 3 1 | 9 | | -0.112639 |
|
||
| 1 2 | 6 1 | 12 | | 0.197595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
|
||
Printed all single excitations greater than 0.095470
|
||
|
||
|
||
Printed all double excitations greater than 0.175743
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174700 4.753830
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174700 4.753825
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.049703173414798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 1.8978 %
|
||
|
||
||T1||/||T2|| : 6.9455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.977609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.105276 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.033836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197959
|
||
|
||
|
||
Printed all double excitations greater than 0.028502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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= 0.680289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1908769338 5.1940255817
|
||
2 0.6135688778 16.6960584726
|
||
3 0.6523477406 17.7512850080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.033526090035082
|
||
@@ 3 2 -459.610834146027230
|
||
@@ 3 3 -459.572055283208215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0071 %
|
||
|
||
Double Excitation Contribution : 9.9929 %
|
||
|
||
||T1||/||T2|| : 3.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.939769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.070005 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.250040 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.068588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189744
|
||
|
||
Printed all double excitations greater than 0.063223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1726 %
|
||
|
||
Double Excitation Contribution : 83.8274 %
|
||
|
||
||T1||/||T2|| : 0.4392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.259405 |
|
||
| 1 3 | 2 1 | 9 | | 0.284759 |
|
||
| 1 3 | 6 1 | 13 | | 0.094462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.207685 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.856634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.080430
|
||
|
||
Printed all double excitations greater than 0.183115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7836 %
|
||
|
||
Double Excitation Contribution : 20.2164 %
|
||
|
||
||T1||/||T2|| : 1.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.886403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.146852 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.104390 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.361803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178643
|
||
|
||
Printed all double excitations greater than 0.089925
|
||
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= 0.652348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190946 5.195913
|
||
2 0.614128 16.711263
|
||
3 0.652484 17.755006
|
||
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= 0.652484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190946 5.195904
|
||
2 0.614125 16.711190
|
||
3 0.652484 17.754992
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.571919042738159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0323 %
|
||
|
||
Double Excitation Contribution : 9.9677 %
|
||
|
||
||T1||/||T2|| : 3.0054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.939909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069973 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.249595 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.068535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189771
|
||
|
||
Printed all double excitations greater than 0.063143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4301 %
|
||
|
||
Double Excitation Contribution : 83.5699 %
|
||
|
||
||T1||/||T2|| : 0.4434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.259242 |
|
||
| 1 3 | 2 1 | 9 | | 0.289408 |
|
||
| 1 3 | 6 1 | 13 | | 0.094283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.208456 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.854856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.081068
|
||
|
||
Printed all double excitations greater than 0.182833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4385 %
|
||
|
||
Double Excitation Contribution : 20.5615 %
|
||
|
||
||T1||/||T2|| : 1.9656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.884437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.144866 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.104402 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.367328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.178257
|
||
|
||
Printed all double excitations greater than 0.090690
|
||
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= 0.614125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191040 5.198452
|
||
2 0.614868 16.731399
|
||
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= 0.614868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191038 5.198407
|
||
2 0.614854 16.731015
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.609549504880079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0656 %
|
||
|
||
Double Excitation Contribution : 9.9344 %
|
||
|
||
||T1||/||T2|| : 3.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.940092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069924 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.249015 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.068460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.189806
|
||
|
||
Printed all double excitations greater than 0.063038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7899 %
|
||
|
||
Double Excitation Contribution : 83.2101 %
|
||
|
||
||T1||/||T2|| : 0.4492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.259029 |
|
||
| 1 3 | 2 1 | 9 | | 0.295757 |
|
||
| 1 3 | 6 1 | 13 | | 0.094043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.209505 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.852380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.081951
|
||
|
||
Printed all double excitations greater than 0.182439
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.191038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191944 5.223069
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.191944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191943 5.223025
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.032460383226748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3673 %
|
||
|
||
Double Excitation Contribution : 9.6327 %
|
||
|
||
||T1||/||T2|| : 3.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.941753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.069428 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.243698 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.067748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.190123
|
||
|
||
Printed all double excitations greater than 0.062073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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= 0.646037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1739429582 4.7332286649
|
||
2 0.5645084433 15.3610561402
|
||
3 0.6381628441 17.3652943380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.050460065658172
|
||
@@ 3 2 -459.659894580517459
|
||
@@ 3 3 -459.586240179756487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 1.9700 %
|
||
|
||
||T1||/||T2|| : 6.8194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.977148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.108193 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.034255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7537 % / 75.6402 %
|
||
|
||
||T1||/||T2|| : 0.5405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.365686 |
|
||
| 1 3 | 2 1 | 9 | | 0.192099 |
|
||
| 1 3 | 3 1 | 10 | | -0.112719 |
|
||
| 1 3 | 6 1 | 13 | | 0.197412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.826996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.095092
|
||
|
||
|
||
Printed all double excitations greater than 0.175948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3772 % / 2.8737 %
|
||
|
||
||T1||/||T2|| : 5.4553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.965559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.048929 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.098306 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.045461 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.094447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196722
|
||
|
||
|
||
Printed all double excitations greater than 0.036061
|
||
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= 0.638163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173952 4.733479
|
||
2 0.564687 15.365907
|
||
3 0.638177 17.365676
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.586226158086674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 1.9687 %
|
||
|
||
||T1||/||T2|| : 6.8215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.977156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.108135 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.034250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6223 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7546 % / 75.6231 %
|
||
|
||
||T1||/||T2|| : 0.5407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.365591 |
|
||
| 1 3 | 2 1 | 9 | | 0.192685 |
|
||
| 1 3 | 3 1 | 10 | | -0.112719 |
|
||
| 1 3 | 6 1 | 13 | | 0.197420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.826862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.095126
|
||
|
||
|
||
Printed all double excitations greater than 0.175929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3762 % / 2.8760 %
|
||
|
||
||T1||/||T2|| : 5.4542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.965562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.048844 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.098194 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.045459 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196721
|
||
|
||
|
||
Printed all double excitations greater than 0.036068
|
||
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= 0.564687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174085 4.737101
|
||
2 0.566291 15.409552
|
||
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= 0.566291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174084 4.737059
|
||
2 0.566259 15.408703
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.658143595526155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 1.9553 %
|
||
|
||
||T1||/||T2|| : 6.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.977243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.107595 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.034173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7861 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7622 % / 75.4518 %
|
||
|
||
||T1||/||T2|| : 0.5432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.364817 |
|
||
| 1 3 | 2 1 | 9 | | 0.198111 |
|
||
| 1 3 | 3 1 | 10 | | -0.112639 |
|
||
| 1 3 | 6 1 | 13 | | 0.197595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
|
||
Printed all single excitations greater than 0.095470
|
||
|
||
|
||
Printed all double excitations greater than 0.175743
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174700 4.753830
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174700 4.753825
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.049703173414798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 1.8978 %
|
||
|
||
||T1||/||T2|| : 6.9455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.977609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.105276 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.033836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197959
|
||
|
||
|
||
Printed all double excitations greater than 0.028502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
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= 0.845836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5807000831 15.8016530715
|
||
2 0.8398817875 22.8543460099
|
||
3 0.8431515611 22.9433210763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.643702940725916
|
||
@@ 4 2 -459.384521236334933
|
||
@@ 4 3 -459.381251462709542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2114 %
|
||
|
||
Double Excitation Contribution : 99.7886 %
|
||
|
||
||T1||/||T2|| : 0.0460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.021972 |
|
||
| 2 3 | 2 1 | 7 | | -0.023894 |
|
||
| 3 2 | 1 1 | 3 | | -0.021972 |
|
||
| 3 2 | 2 1 | 4 | | -0.023894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.963810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.009196
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5424 %
|
||
|
||
Double Excitation Contribution : 3.4576 %
|
||
|
||
||T1||/||T2|| : 5.2841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694722 |
|
||
| 3 2 | 1 1 | 3 | | 0.694722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039905 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039905 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039905 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
Printed all double excitations greater than 0.037190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6333 %
|
||
|
||
Double Excitation Contribution : 3.3667 %
|
||
|
||
||T1||/||T2|| : 5.3575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694850 |
|
||
| 3 2 | 1 1 | 3 | | 0.694850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038315 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036697
|
||
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= 0.843152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580844 15.805577
|
||
2 0.839884 22.854409
|
||
3 0.843154 22.943400
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.381248549730344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2117 %
|
||
|
||
Double Excitation Contribution : 99.7883 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.021997 |
|
||
| 2 3 | 2 1 | 7 | | -0.023899 |
|
||
| 3 2 | 1 1 | 3 | | -0.021997 |
|
||
| 3 2 | 2 1 | 4 | | -0.023899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.963786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.009202
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5424 %
|
||
|
||
Double Excitation Contribution : 3.4576 %
|
||
|
||
||T1||/||T2|| : 5.2841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694722 |
|
||
| 3 2 | 1 1 | 3 | | 0.694722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039905 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039905 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039905 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
Printed all double excitations greater than 0.037190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6333 %
|
||
|
||
Double Excitation Contribution : 3.3667 %
|
||
|
||
||T1||/||T2|| : 5.3575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694850 |
|
||
| 3 2 | 1 1 | 3 | | 0.694850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038315 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036697
|
||
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= 0.839884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581019 15.810331
|
||
2 0.839887 22.854485
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.384516125716686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2119 %
|
||
|
||
Double Excitation Contribution : 99.7881 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.022010 |
|
||
| 2 3 | 2 1 | 7 | | -0.023908 |
|
||
| 3 2 | 1 1 | 3 | | -0.022010 |
|
||
| 3 2 | 2 1 | 4 | | -0.023908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.963754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.009206
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5424 %
|
||
|
||
Double Excitation Contribution : 3.4576 %
|
||
|
||
||T1||/||T2|| : 5.2841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694722 |
|
||
| 3 2 | 1 1 | 3 | | 0.694722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.039905 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.039905 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.039905 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.039905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
Printed all double excitations greater than 0.037190
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593039 16.137420
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.593039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.592550 16.124103
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.592550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.592570 16.124649
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.631833050393880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2375 %
|
||
|
||
Double Excitation Contribution : 99.7625 %
|
||
|
||
||T1||/||T2|| : 0.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.024032 |
|
||
| 2 3 | 2 1 | 7 | | -0.024626 |
|
||
| 3 2 | 1 1 | 3 | | -0.024032 |
|
||
| 3 2 | 2 1 | 4 | | -0.024626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.961707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.009747
|
||
|
||
Printed all double excitations greater than 0.199762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
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= 0.845120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5241733022 14.2634811192
|
||
2 0.8044256589 21.8895356736
|
||
3 0.8425495124 22.9269384978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.700229721593473
|
||
@@ 4 2 -459.419977364874626
|
||
@@ 4 3 -459.381853511409702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 99.2369 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.035420 |
|
||
| 2 3 | 2 1 | 7 | | -0.038622 |
|
||
| 3 2 | 1 1 | 3 | | 0.035420 |
|
||
| 3 2 | 2 1 | 4 | | 0.038622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.961742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.014835
|
||
|
||
|
||
Printed all double excitations greater than 0.199449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.6847 %
|
||
|
||
||T1||/||T2|| : 11.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703082 |
|
||
| 3 2 | 1 1 | 3 | | 0.703082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019164 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 0.8969 %
|
||
|
||
||T1||/||T2|| : 9.5606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703085 |
|
||
| 3 2 | 1 1 | 3 | | -0.703085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.021332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020806
|
||
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= 0.842550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524316 14.267368
|
||
2 0.804427 21.889582
|
||
3 0.842551 22.926989
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.381851656706658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2130 % / 99.2361 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.035457 |
|
||
| 2 3 | 2 1 | 7 | | -0.038635 |
|
||
| 3 2 | 1 1 | 3 | | 0.035457 |
|
||
| 3 2 | 2 1 | 4 | | 0.038635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.961716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.014845
|
||
|
||
|
||
Printed all double excitations greater than 0.199448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.6847 %
|
||
|
||
||T1||/||T2|| : 11.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703082 |
|
||
| 3 2 | 1 1 | 3 | | 0.703082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019164 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 0.8969 %
|
||
|
||
||T1||/||T2|| : 9.5605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703085 |
|
||
| 3 2 | 1 1 | 3 | | -0.703085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.021332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020806
|
||
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= 0.804427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526385 14.323656
|
||
2 0.804453 21.890269
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.419950418120436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2145 % / 99.2238 %
|
||
|
||
||T1||/||T2|| : 0.0752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.035973 |
|
||
| 2 3 | 2 1 | 7 | | -0.038848 |
|
||
| 3 2 | 1 1 | 3 | | 0.035973 |
|
||
| 3 2 | 2 1 | 4 | | 0.038848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.961301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.014989
|
||
|
||
|
||
Printed all double excitations greater than 0.199438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.6847 %
|
||
|
||
||T1||/||T2|| : 11.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703082 |
|
||
| 3 2 | 1 1 | 3 | | 0.703082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.019164 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.019164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017765
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539110 14.669920
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538604 14.656164
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538624 14.656710
|
||
|
||
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 -459.685778820432859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2232 % / 99.1428 %
|
||
|
||
||T1||/||T2|| : 0.0799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.039496 |
|
||
| 2 3 | 2 1 | 7 | | -0.040062 |
|
||
| 3 2 | 1 1 | 3 | | 0.039496 |
|
||
| 3 2 | 2 1 | 4 | | 0.040062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.958866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.015925
|
||
|
||
|
||
Printed all double excitations greater than 0.199365
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
Total MP2 energy: -460.2030322859
|
||
Total CC2 energy: -460.2037700040
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3971181 | 10.80613 | 87157.344 | 97.68 |
|
||
| ^1A1 | 2 | 0.7313976 | 19.90234 | 160523.217 | 90.29 |
|
||
| ^1A1 | 3 | 0.8033025 | 21.85897 | 176304.516 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2277306 | 6.19686 | 49981.085 | 99.63 |
|
||
| ^3A1 | 2 | 0.6686031 | 18.19362 | 146741.418 | 98.81 |
|
||
| ^3A1 | 3 | 0.7041195 | 19.16007 | 154536.358 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2047965 | 5.57280 | 44947.646 | 96.32 |
|
||
| ^1B1 | 2 | 0.6592240 | 17.93840 | 144682.935 | 94.98 |
|
||
| ^1B1 | 3 | 0.8211177 | 22.34375 | 180214.507 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1819611 | 4.95141 | 39935.834 | 99.11 |
|
||
| ^3B1 | 2 | 0.6452053 | 17.55693 | 141606.197 | 98.43 |
|
||
| ^3B1 | 3 | 0.7862907 | 21.39606 | 172570.869 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2047965 | 5.57280 | 44947.646 | 96.32 |
|
||
| ^1B2 | 2 | 0.6592240 | 17.93840 | 144682.935 | 94.98 |
|
||
| ^1B2 | 3 | 0.8211177 | 22.34375 | 180214.507 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1819611 | 4.95141 | 39935.834 | 99.11 |
|
||
| ^3B2 | 2 | 0.6452053 | 17.55693 | 141606.197 | 98.43 |
|
||
| ^3B2 | 3 | 0.7862907 | 21.39606 | 172570.869 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8503079 | 23.13805 | 186621.004 | 98.49 |
|
||
| ^1A2 | 2 | 0.8513761 | 23.16712 | 186855.457 | 98.39 |
|
||
| ^1A2 | 3 | 0.9553473 | 25.99632 | 209674.502 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8120814 | 22.09786 | 178231.265 | 99.62 |
|
||
| ^3A2 | 2 | 0.8533830 | 23.22173 | 187295.918 | 99.53 |
|
||
| ^3A2 | 3 | 0.9159579 | 24.92448 | 201029.520 | 99.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8066519192
|
||
2 ^1A1 -459.4723724043
|
||
3 ^1A1 -459.4004675135
|
||
1 ^3A1 -459.9760394240
|
||
2 ^3A1 -459.5351669002
|
||
3 ^3A1 -459.4996505427
|
||
1 ^1B1 -459.9989734601
|
||
2 ^1B1 -459.5445460388
|
||
3 ^1B1 -459.3826522839
|
||
1 ^3B1 -460.0218089522
|
||
2 ^3B1 -459.5585646905
|
||
3 ^3B1 -459.4174792606
|
||
1 ^1B2 -459.9989734601
|
||
2 ^1B2 -459.5445460388
|
||
3 ^1B2 -459.3826522839
|
||
1 ^3B2 -460.0218089522
|
||
2 ^3B2 -459.5585646905
|
||
3 ^3B2 -459.4174792606
|
||
1 ^1A2 -459.3534621347
|
||
2 ^1A2 -459.3523938925
|
||
3 ^1A2 -459.2484226690
|
||
1 ^3A2 -459.3916885998
|
||
2 ^3A2 -459.3503870023
|
||
3 ^3A2 -459.2878121070
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
Total RSTAR energy: -460.2037700040
|
||
Total CCSD energy: -460.2213815363
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3950314 | 10.74935 | 86699.361 | 95.50 |
|
||
| ^1A1 | 2 | 0.6318650 | 17.19392 | 138678.348 | 59.87 |
|
||
| ^1A1 | 3 | 0.7371125 | 20.05785 | 161777.500 | 19.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2293073 | 6.23977 | 50327.133 | 99.47 |
|
||
| ^3A1 | 2 | 0.6359965 | 17.30635 | 139585.103 | 96.35 |
|
||
| ^3A1 | 3 | 0.7030931 | 19.13214 | 154311.101 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1962407 | 5.33998 | 43069.854 | 91.87 |
|
||
| ^1B1 | 2 | 0.6451265 | 17.55479 | 141588.903 | 69.97 |
|
||
| ^1B1 | 3 | 0.6802892 | 18.51161 | 149306.225 | 21.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1776848 | 4.83505 | 38997.313 | 98.28 |
|
||
| ^3B1 | 2 | 0.6150184 | 16.73550 | 134980.939 | 43.51 |
|
||
| ^3B1 | 3 | 0.6460370 | 17.57956 | 141788.735 | 91.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1962407 | 5.33998 | 43069.854 | 91.87 |
|
||
| ^1B2 | 2 | 0.6451265 | 17.55479 | 141588.903 | 69.97 |
|
||
| ^1B2 | 3 | 0.6802892 | 18.51161 | 149306.225 | 21.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1776848 | 4.83505 | 38997.313 | 98.28 |
|
||
| ^3B2 | 2 | 0.6150184 | 16.73550 | 134980.939 | 43.51 |
|
||
| ^3B2 | 3 | 0.6460370 | 17.57956 | 141788.735 | 91.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6801946 | 18.50904 | 149285.456 | 0.61 |
|
||
| ^1A2 | 2 | 0.8423047 | 22.92028 | 184864.521 | 96.79 |
|
||
| ^1A2 | 3 | 0.8458357 | 23.01636 | 185639.472 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6247784 | 17.00109 | 137123.016 | 1.56 |
|
||
| ^3A2 | 2 | 0.8069941 | 21.95943 | 177114.722 | 99.29 |
|
||
| ^3A2 | 3 | 0.8451202 | 22.99689 | 185482.435 | 99.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8263501795
|
||
2 ^1A1 -459.5895164866
|
||
3 ^1A1 -459.4842690043
|
||
1 ^3A1 -459.9920742459
|
||
2 ^3A1 -459.5853850065
|
||
3 ^3A1 -459.5182884226
|
||
1 ^1B1 -460.0251408407
|
||
2 ^1B1 -459.5762550193
|
||
3 ^1B1 -459.5410923114
|
||
1 ^3B1 -460.0436967021
|
||
2 ^3B1 -459.6063631183
|
||
3 ^3B1 -459.5753445172
|
||
1 ^1B2 -460.0251408407
|
||
2 ^1B2 -459.5762550193
|
||
3 ^1B2 -459.5410923114
|
||
1 ^3B2 -460.0436967021
|
||
2 ^3B2 -459.6063631183
|
||
3 ^3B2 -459.5753445172
|
||
1 ^1A2 -459.5411869431
|
||
2 ^1A2 -459.3790767949
|
||
3 ^1A2 -459.3755458566
|
||
1 ^3A2 -459.5966030980
|
||
2 ^3A2 -459.4143874789
|
||
3 ^3A2 -459.3762613732
|
||
|
||
|
||
Total SCF energy: -460.0517038819
|
||
Total RSTAR energy: -460.2213815363
|
||
Total CC3 energy: -460.2244030238
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3916752 | 10.65802 | 85962.767 | 94.90 |
|
||
| ^1A1 | 2 | 0.5915812 | 16.09774 | 129837.071 | 37.36 |
|
||
| ^1A1 | 3 | 0.6887326 | 18.74137 | 151159.326 | 34.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2296903 | 6.25019 | 50411.202 | 99.44 |
|
||
| ^3A1 | 2 | 0.6315751 | 17.18603 | 138614.722 | 95.62 |
|
||
| ^3A1 | 3 | 0.7017351 | 19.09518 | 154013.058 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1919426 | 5.22302 | 42126.540 | 90.37 |
|
||
| ^1B1 | 2 | 0.6148535 | 16.73102 | 134944.748 | 16.79 |
|
||
| ^1B1 | 3 | 0.6524840 | 17.75499 | 143203.680 | 79.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1746999 | 4.75382 | 38342.185 | 97.97 |
|
||
| ^3B1 | 2 | 0.5662594 | 15.40870 | 124279.578 | 22.79 |
|
||
| ^3B1 | 3 | 0.6381769 | 17.36568 | 140063.631 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1919426 | 5.22302 | 42126.540 | 90.37 |
|
||
| ^1B2 | 2 | 0.6148535 | 16.73102 | 134944.748 | 16.79 |
|
||
| ^1B2 | 3 | 0.6524840 | 17.75499 | 143203.680 | 79.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1746999 | 4.75382 | 38342.185 | 97.97 |
|
||
| ^3B2 | 2 | 0.5662594 | 15.40870 | 124279.578 | 22.79 |
|
||
| ^3B2 | 3 | 0.6381769 | 17.36568 | 140063.631 | 96.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5925700 | 16.12465 | 130054.075 | 0.24 |
|
||
| ^1A2 | 2 | 0.8398869 | 22.85449 | 184333.866 | 96.54 |
|
||
| ^1A2 | 3 | 0.8431545 | 22.94340 | 185051.016 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5386242 | 14.65671 | 118214.347 | 0.63 |
|
||
| ^3A2 | 2 | 0.8044526 | 21.89027 | 176556.937 | 99.21 |
|
||
| ^3A2 | 3 | 0.8425514 | 22.92699 | 184918.649 | 98.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8327278350
|
||
2 ^1A1 -459.6328217957
|
||
3 ^1A1 -459.5356704506
|
||
1 ^3A1 -459.9947126852
|
||
2 ^3A1 -459.5928278750
|
||
3 ^3A1 -459.5226678909
|
||
1 ^1B1 -460.0324603832
|
||
2 ^1B1 -459.6095495049
|
||
3 ^1B1 -459.5719190427
|
||
1 ^3B1 -460.0497031734
|
||
2 ^3B1 -459.6581435955
|
||
3 ^3B1 -459.5862261581
|
||
1 ^1B2 -460.0324603832
|
||
2 ^1B2 -459.6095495049
|
||
3 ^1B2 -459.5719190427
|
||
1 ^3B2 -460.0497031734
|
||
2 ^3B2 -459.6581435955
|
||
3 ^3B2 -459.5862261581
|
||
1 ^1A2 -459.6318330504
|
||
2 ^1A2 -459.3845161257
|
||
3 ^1A2 -459.3812485497
|
||
1 ^3A2 -459.6857788204
|
||
2 ^3A2 -459.4199504181
|
||
3 ^3A2 -459.3818516567
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 167.959 69.950
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:36 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 48 seconds
|
||
Total wall time used in DALTON: 1 minute 10 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:36 2020
|
||
Host name : nazare094.cluster
|