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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:59:56 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.40000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.854771 0.000000 1.000000 0.000000
IC 20.854771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24233.26 MHz ( 0.808334 cm-1)
@ Nuclear repulsion energy : 28.928571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.385084 -1.755111 -0.795361
Huckel EHT eigenvalues for symmetry : 2
-0.791828
Huckel EHT eigenvalues for symmetry : 3
-0.791828
Huckel EHT eigenvalues for symmetry : 5
-26.384489 -1.469612 -0.580743
Huckel EHT eigenvalues for symmetry : 6
-0.668172
Huckel EHT eigenvalues for symmetry : 7
-0.668172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:59:56 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/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 EHT " 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 -198.637869007 1.75D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002176
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.735918438 3.67D-01 -9.80D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000994
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.740446948 7.57D-02 -4.53D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002268
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.740891668 2.50D-02 -4.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001659
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.740924073 5.83D-03 -3.24D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001861
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.740925739 5.57D-04 -1.67D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001812
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.740925757 5.49D-05 -1.83D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001815
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.740925758 4.36D-06 -2.09D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001815
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.740925758 4.89D-07 -1.76D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.740925757610 4.89D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.43466732 -1.73354071 -0.72468845 0.68222027 0.96764026
2.11328085 2.23599936 3.20766408 3.83022187 6.96693211
7.20305187 8.70996402 8.89432590 9.40455018 13.30384374
22.02091935
2 B3u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
7.32409371 8.65293717 8.85945058
3 B2u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
7.32409371 8.65293717 8.85945058
4 B1g 2.11328085 7.20305187 8.70996402
5 B1u -26.43446036 -1.51437268 0.04361717 0.76994040 1.20408238
2.30017433 3.19418585 3.42082343 5.00682033 7.37936910
7.97454668 8.83512318 9.09791366 10.97578065 14.41935171
22.26424630
6 B2g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
7.60488379 8.99993154 9.29706239
7 B3g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
7.60488379 8.99993154 9.29706239
8 Au 2.30017433 7.37936910 8.83512318
E(LUMO) : 0.04361717 au (symmetry 5)
- E(HOMO) : -0.67746039 au (symmetry 7)
------------------------------------------
gap : 0.72107755 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.136 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.740925757610
@ Nuclear repulsion: 28.928571428571
@ Electronic energy: -227.669497186181
@ Final gradient norm: 0.000000488774
Date and time (Linux) : Wed Oct 9 11:59:57 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0030 0.0044 0.0342 0.0015 0.0000 0.0729
2 F :s -0.0121 0.6656 0.1567 -0.2189 0.0444 0.0000 0.4775
3 F :s 0.0039 0.0033 -0.0052 -0.5084 0.1132 -0.0000 -0.0262
4 F :s 0.0013 -0.0287 0.0698 2.0687 -0.2378 0.0000 -0.1771
5 F :pz -0.0016 -0.0654 0.6181 -0.0487 -0.0982 0.0000 -0.3944
6 F :pz 0.0005 -0.0185 0.0365 -0.1394 -1.0701 -0.0000 -0.0285
7 F :pz 0.0005 0.0108 0.0010 0.2192 0.9778 -0.0000 0.3443
8 F :dxx 0.0009 0.0002 0.0006 -0.0506 0.0086 0.0051 -0.0025
9 F :dyy 0.0009 0.0002 0.0006 -0.0506 0.0086 -0.0051 -0.0025
10 F :dzz 0.0008 0.0015 -0.0037 -0.0526 0.0148 0.0000 -0.0179
11 F :dxx 0.0016 0.0005 -0.0003 -0.3589 0.0611 -0.3498 0.1335
12 F :dyy 0.0016 0.0005 -0.0003 -0.3589 0.0611 0.3498 0.1335
13 F :dzz 0.0015 0.0092 -0.0234 -0.3778 0.1517 -0.0000 -0.3814
14 F :fxxz 0.0001 0.0017 -0.0033 0.0128 0.0697 0.0052 0.0057
15 F :fyyz 0.0001 0.0017 -0.0033 0.0128 0.0697 -0.0052 0.0057
16 F :fzzz 0.0001 0.0000 0.0002 0.0109 0.0696 -0.0000 0.0028
Orbital 8 9 10 11 12 13
1 F :s -0.6382 0.0954 0.1592 -0.0000 0.0000 0.0547
2 F :s -2.9310 0.3612 0.5654 -0.0000 0.0000 0.2108
3 F :s 0.9675 -0.0851 -0.2186 0.0000 -0.0000 -0.0991
4 F :s -0.7321 0.0358 0.0315 -0.0000 -0.0000 0.0302
5 F :pz 0.0825 2.4342 -0.2706 -0.0000 0.0000 -0.1451
6 F :pz -0.1568 -3.9633 0.8180 -0.0000 0.0000 2.4423
7 F :pz 0.0657 -0.0966 -0.0996 0.0000 -0.0000 -0.3644
8 F :dxx 0.1368 -0.0164 -0.0511 -0.0148 0.4077 0.1704
9 F :dyy 0.1368 -0.0164 -0.0511 0.0148 -0.4077 0.1704
10 F :dzz 0.1368 -0.0135 -0.0253 0.0000 0.0000 -0.3965
11 F :dxx 0.8428 0.0135 -0.1051 -0.0040 -0.1962 -0.1731
12 F :dyy 0.8428 0.0135 -0.1051 0.0040 0.1962 -0.1731
13 F :dzz 0.6536 -0.1783 -0.1206 0.0000 -0.0000 0.1621
14 F :fxxz 0.0056 0.2811 0.1896 -0.3519 -0.0162 -0.3690
15 F :fyyz 0.0056 0.2811 0.1896 0.3519 0.0162 -0.3690
16 F :fzzz 0.0061 0.2722 -0.2607 0.0000 -0.0000 -0.3716
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
2 F :px 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
3 F :px -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
4 F :dxz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
5 F :dxz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
6 F :fxxx -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
7 F :fxyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
8 F :fxzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
Orbital 8
1 F :px 0.0507
2 F :px 3.2121
3 F :px -0.4211
4 F :dxz -0.0641
5 F :dxz 0.0462
6 F :fxxx -0.5299
7 F :fxyy -0.5299
8 F :fxzz -0.5810
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
2 F :py 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
3 F :py -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
4 F :dyz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
5 F :dyz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
6 F :fxxy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
7 F :fyyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
8 F :fyzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
Orbital 8
1 F :py 0.0507
2 F :py 3.2121
3 F :py -0.4211
4 F :dyz -0.0641
5 F :dyz 0.0462
6 F :fxxy -0.5299
7 F :fyyy -0.5299
8 F :fyzz -0.5810
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0101 0.0297 0.8155
2 F :dxy 0.6997 0.0080 -0.3924
3 F :fxyz -0.0104 0.7037 -0.0324
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0009 0.0021 0.0472 -0.0843 -0.0000 -0.1386
2 F :s -0.0121 0.7202 -0.1925 -0.0353 -0.5030 -0.0000 -0.4954
3 F :s 0.0040 0.0044 -0.0095 -0.2884 -0.6426 0.0000 -0.2466
4 F :s 0.0004 0.0112 -0.1708 0.8077 4.4925 0.0000 2.7236
5 F :pz -0.0016 0.0812 0.7313 -0.2621 0.0436 0.0000 -0.9511
6 F :pz 0.0008 -0.0058 -0.0524 -0.6328 0.5532 -0.0000 1.4927
7 F :pz 0.0009 -0.0139 0.2700 1.0422 -1.9496 -0.0000 -1.2057
8 F :dxx 0.0009 0.0012 -0.0026 -0.0340 -0.0449 0.0011 -0.0090
9 F :dyy 0.0009 0.0012 -0.0026 -0.0340 -0.0449 -0.0011 -0.0090
10 F :dzz 0.0008 -0.0005 0.0008 -0.0268 -0.0578 0.0000 -0.0013
11 F :dxx 0.0018 0.0025 -0.0061 -0.1835 -0.4949 -0.3604 -0.4731
12 F :dyy 0.0018 0.0025 -0.0061 -0.1835 -0.4949 0.3604 -0.4731
13 F :dzz 0.0016 -0.0013 0.0022 -0.2340 -0.4857 0.0000 0.3220
14 F :fxxz 0.0000 -0.0000 0.0045 0.0418 -0.0359 -0.0024 -0.1117
15 F :fyyz 0.0000 -0.0000 0.0045 0.0418 -0.0359 0.0024 -0.1117
16 F :fzzz 0.0000 0.0006 0.0050 0.0435 -0.0360 0.0000 -0.0997
Orbital 8 9 10 11 12
1 F :s -0.5994 -0.1561 0.0000 0.0599 -0.0000
2 F :s -2.7649 -0.7948 -0.0000 0.0836 -0.0000
3 F :s 1.0857 0.2281 0.0000 -0.0190 0.0000
4 F :s -2.0327 -0.3479 -0.0000 -0.4198 0.0000
5 F :pz -0.6392 2.3873 -0.0000 0.4456 0.0000
6 F :pz 0.9375 -4.0215 0.0000 0.4794 -0.0000
7 F :pz 0.6200 -0.3253 0.0000 -0.0936 -0.0000
8 F :dxx 0.1445 0.0149 0.0256 -0.1052 0.4107
9 F :dyy 0.1445 0.0149 -0.0256 -0.1052 -0.4107
10 F :dzz 0.1315 0.0382 0.0000 0.1969 -0.0000
11 F :dxx 0.9308 0.1386 -0.0044 0.1057 -0.2135
12 F :dyy 0.9308 0.1386 0.0044 0.1057 0.2135
13 F :dzz 0.8089 0.5809 0.0000 0.0130 -0.0000
14 F :fxxz -0.0701 0.2081 -0.3541 0.0645 0.0257
15 F :fyyz -0.0701 0.2081 0.3541 0.0645 -0.0257
16 F :fzzz -0.0697 0.3052 -0.0000 -0.2977 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
2 F :px -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
3 F :px 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
4 F :dxz -0.0002 0.0060 0.0091 0.0005 -0.0000 -0.2106 -0.3599
5 F :dxz 0.0016 0.0142 0.8050 -0.0176 0.0000 0.0290 0.2102
6 F :fxxx 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
7 F :fxyy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
8 F :fxzz 0.0013 0.0649 -0.0029 -0.3120 0.0000 0.4958 -0.4996
Orbital 8
1 F :px 0.1020
2 F :px -1.5479
3 F :px 0.0905
4 F :dxz -0.7356
5 F :dxz 0.5155
6 F :fxxx 0.2827
7 F :fxyy 0.2827
8 F :fxzz 0.0777
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
2 F :py -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
3 F :py 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
4 F :dyz -0.0002 0.0060 0.0091 0.0005 0.0000 -0.2106 -0.3599
5 F :dyz 0.0016 0.0142 0.8050 -0.0176 -0.0000 0.0290 0.2102
6 F :fxxy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
7 F :fyyy 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
8 F :fyzz 0.0013 0.0649 -0.0029 -0.3120 -0.0000 0.4958 -0.4996
Orbital 8
1 F :py 0.1020
2 F :py -1.5479
3 F :py 0.0905
4 F :dyz -0.7356
5 F :dyz 0.5155
6 F :fxxy 0.2827
7 F :fyyy 0.2827
8 F :fyzz 0.0777
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0022 -0.0511 -0.8214
2 F :dxy 0.7209 0.0087 0.4271
3 F :fxyz 0.0048 0.7081 -0.0513
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 11:59:57 2019
Host name : nazare070.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 -26.4347
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4345
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.2748070726931076
Iter. 1: Coupled cluster CC2 energy : -199.2747888836150310
Iter. 2: Coupled cluster CC2 energy : -199.2824777616957874
Iter. 3: Coupled cluster CC2 energy : -199.2840035454906626
Iter. 4: Coupled cluster CC2 energy : -199.2839489932845538
Iter. 5: Coupled cluster CC2 energy : -199.2839400242151555
Iter. 6: Coupled cluster CC2 energy : -199.2839489054773310
Iter. 7: Coupled cluster CC2 energy : -199.2839488618402584
Iter. 8: Coupled cluster CC2 energy : -199.2839487407379409
Iter. 9: Coupled cluster CC2 energy : -199.2839487417138855
CC2 energy converged to within 0.10D-07 is -199.283948741714
Final 2-norm of the CC vector function: 9.51505251D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7409257576
Total MP2 energy: -199.2748070727
Total CC2 energy: -199.2839487417
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9584780056 26.0815132681
2 1.0734357247 29.2096719305
3 1.0968055387 29.8455969176
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.325470736081371
@@ 1 2 -198.210513016977302
@@ 1 3 -198.187143202999721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7820 %
Double Excitation Contribution : 10.2180 %
||T1||/||T2|| : 2.9642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.918756 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.167177 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.181844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.189507
Printed all double excitations greater than 0.063931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6029 %
Double Excitation Contribution : 4.3971 %
||T1||/||T2|| : 4.6629
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 | 14 | | 0.910059 |
| 2 2 | 1 1 | 27 | | -0.205826 |
| 3 3 | 1 1 | 34 | | -0.205826 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.071920 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.074013 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.053968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9031 %
Double Excitation Contribution : 9.0969 %
||T1||/||T2|| : 3.1611
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 | 14 | | 0.339000 |
| 2 2 | 1 1 | 27 | | 0.485300 |
| 3 3 | 1 1 | 34 | | 0.485300 |
| 6 6 | 1 1 | 55 | | -0.393457 |
| 7 7 | 1 1 | 62 | | -0.393457 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.096537 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.096537 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.138495 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.138495 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.070853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060322
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8741718495 23.7874260625
2 0.9981260172 27.1603905452
3 1.0479131303 28.5151668071
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.409776892207304
@@ 1 2 -198.285822724469341
@@ 1 3 -198.236035611420732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6248 %
Double Excitation Contribution (+/-): 0.2578 % / 1.1175 %
||T1||/||T2|| : 8.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.965204 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.052816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0240 %
Double Excitation Contribution (+/-): 0.4377 % / 0.5383 %
||T1||/||T2|| : 10.0726
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 | 14 | | 0.330192 |
| 2 2 | 1 1 | 27 | | 0.551169 |
| 3 3 | 1 1 | 34 | | 0.551163 |
| 6 6 | 1 1 | 55 | | 0.345830 |
| 7 7 | 1 1 | 62 | | 0.345832 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030480 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030478 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.034373 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.034371 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.020113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4317 %
Double Excitation Contribution (+/-): 0.5735 % / 0.9949 %
||T1||/||T2|| : 7.9222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.651196 |
| 3 3 | 1 1 | 34 | | 0.651176 |
| 6 6 | 1 1 | 55 | | -0.258446 |
| 7 7 | 1 1 | 62 | | 0.258450 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.044720 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.044720 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.049848 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049844 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.030363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025047
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468923363 3.9971438002
2 0.9353694921 25.4526986279
3 0.9655780453 26.2747151752
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.137056405426733
@@ 2 2 -198.348579249611049
@@ 2 3 -198.318370696418327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0343 %
Double Excitation Contribution : 4.9657 %
||T1||/||T2|| : 4.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.968196 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159669 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.045850 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.048590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7110 %
Double Excitation Contribution : 7.2890 %
||T1||/||T2|| : 3.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.955319 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.055188 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.153459 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.057182 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.098311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.053996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2567 %
Double Excitation Contribution : 6.7433 %
||T1||/||T2|| : 3.7188
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 | 15 | | 0.957933 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.054421 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.061455 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.178100 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.052185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193139
Printed all double excitations greater than 0.051936
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1026121891 2.7922197035
2 0.9100507864 24.7637415983
3 0.9448860441 25.7116571811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.181336552568780
@@ 2 2 -198.373897955350714
@@ 2 3 -198.339062697596944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2965 % / 1.0396 %
||T1||/||T2|| : 8.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.984716 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.066942 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4996 %
Double Excitation Contribution (+/-): 0.5102 % / 0.9902 %
||T1||/||T2|| : 8.1023
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 | 15 | | 0.494562 |
| 5 6 | 2 1 | 39 | | 0.851234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.047559 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.048311 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9123 %
Double Excitation Contribution (+/-): 1.6511 % / 2.4367 %
||T1||/||T2|| : 4.8439
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 | 15 | | 0.850423 |
| 5 6 | 2 1 | 39 | | -0.463535 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.090605 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.063309 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.066109 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.102691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468923363 3.9971438002
2 0.9353694921 25.4526986279
3 0.9655780453 26.2747151752
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.137056405426733
@@ 3 2 -198.348579249611049
@@ 3 3 -198.318370696418327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0343 %
Double Excitation Contribution : 4.9657 %
||T1||/||T2|| : 4.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.968196 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.045850 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159669 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.048590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7110 %
Double Excitation Contribution : 7.2890 %
||T1||/||T2|| : 3.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.955319 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.055188 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.153459 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.098311 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.057182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.053996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2567 %
Double Excitation Contribution : 6.7433 %
||T1||/||T2|| : 3.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.957933 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.054421 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.052185 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.061455 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.178100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193139
Printed all double excitations greater than 0.051936
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1026121891 2.7922197035
2 0.9100507864 24.7637415983
3 0.9448860441 25.7116571811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.181336552568752
@@ 3 2 -198.373897955350714
@@ 3 3 -198.339062697596944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2965 % / 1.0396 %
||T1||/||T2|| : 8.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.984716 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.066942 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4996 %
Double Excitation Contribution (+/-): 0.5102 % / 0.9902 %
||T1||/||T2|| : 8.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.494562 |
| 5 7 | 2 1 | 42 | | 0.851234 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.047559 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.048311 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9123 %
Double Excitation Contribution (+/-): 1.6511 % / 2.4367 %
||T1||/||T2|| : 4.8439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.850423 |
| 5 7 | 2 1 | 42 | | -0.463535 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.090605 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.063309 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.066109 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.102691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0768136268 29.3015893219
2 1.0786981033 29.3528685367
3 1.1207569449 30.4973478326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.207135114893902
@@ 4 2 -198.205250638368199
@@ 4 3 -198.163191796853027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9700 %
Double Excitation Contribution : 6.0300 %
||T1||/||T2|| : 3.9476
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 | 14 | | -0.681157 |
| 3 2 | 1 1 | 7 | | 0.681157 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.125255 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.125255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0797 %
Double Excitation Contribution : 6.9203 %
||T1||/||T2|| : 3.6674
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 | 14 | | 0.681721 |
| 3 2 | 1 1 | 7 | | 0.681721 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.131736 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.131736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192956
Printed all double excitations greater than 0.052613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5246 %
Double Excitation Contribution : 6.4754 %
||T1||/||T2|| : 3.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.682750 |
| 7 6 | 1 1 | 24 | | -0.682750 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.113243 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.113243 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.070047 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.070047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193416
Printed all double excitations greater than 0.050894
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0479130311 28.5151641071
2 1.0768132904 29.3015801668
3 1.1095168168 30.1914883882
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.236035710642085
@@ 4 2 -198.207135451340235
@@ 4 3 -198.174431924954803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4317 %
Double Excitation Contribution (+/-): 0.5734 % / 0.9948 %
||T1||/||T2|| : 7.9224
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 | 14 | | 0.651181 |
| 3 2 | 1 1 | 7 | | 0.651181 |
| 6 7 | 1 1 | 31 | | 0.258461 |
| 7 6 | 1 1 | 24 | | 0.258461 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.044718 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.044718 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049844 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4057 %
Double Excitation Contribution (+/-): 0.9933 % / 1.6010 %
||T1||/||T2|| : 6.1274
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 | 14 | | 0.693978 |
| 3 2 | 1 1 | 7 | | -0.693978 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.058084 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.058084 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.064027 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.064027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2930 %
Double Excitation Contribution (+/-): 1.5396 % / 2.1674 %
||T1||/||T2|| : 5.0967
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 | 14 | | 0.222060 |
| 3 2 | 1 1 | 7 | | 0.222060 |
| 6 7 | 1 1 | 31 | | -0.656669 |
| 7 6 | 1 1 | 24 | | -0.656669 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.049868 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.049868 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.057037 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.061461 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.057037 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.061461 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.052975 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.052975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038507
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5365175603 14.5993854679
2 0.9767911491 26.5798392519
3 1.0359443288 28.1894791498
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.747431181442010
@@ 5 2 -198.307157592581291
@@ 5 3 -198.248004412962302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8385 %
Double Excitation Contribution : 3.1615 %
||T1||/||T2|| : 5.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.931916 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.083852 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.046140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3917 %
Double Excitation Contribution : 5.6083 %
||T1||/||T2|| : 4.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.686061 |
| 3 7 | 1 1 | 63 | | 0.686061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.109383 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.109383 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.048203 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.048203 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.067914 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.067914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.194311
Printed all double excitations greater than 0.047364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3057 %
Double Excitation Contribution : 7.6943 %
||T1||/||T2|| : 3.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.565545 |
| 3 7 | 1 1 | 63 | | 0.565545 |
| 5 1 | 1 1 | 1 | | -0.285548 |
| 5 1 | 2 2 | 16 | | -0.381531 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.117905 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.117905 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.084457 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060933 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.060933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2156999865 5.8694952064
2 0.9169201223 24.9506657380
3 0.9535206305 25.9466162298
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.068248755227359
@@ 5 2 -198.367028619403868
@@ 5 3 -198.330428111170789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5313 %
Double Excitation Contribution (+/-): 0.1199 % / 0.3488 %
||T1||/||T2|| : 14.5720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.986190 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016412 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4375 %
Double Excitation Contribution (+/-): 0.6724 % / 0.8901 %
||T1||/||T2|| : 7.9374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.672961 |
| 3 7 | 1 1 | 63 | | 0.672961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.048717 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.048717 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.042069 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.042069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.7747 % / 1.2142 %
||T1||/||T2|| : 7.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.695007 |
| 3 7 | 1 1 | 63 | | -0.695007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.052388 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.052388 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.048321 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.048321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.848
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2531681313 6.8890552904
2 0.8573502668 23.3296875126
3 1.0369091251 28.2157325946
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.030780610418390
@@ 6 2 -198.426598474906399
@@ 6 3 -198.247039616587017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5708 %
Double Excitation Contribution : 6.4292 %
||T1||/||T2|| : 3.8150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.961184 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.192270 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.051467 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193464
Printed all double excitations greater than 0.050712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9551 %
Double Excitation Contribution : 6.0449 %
||T1||/||T2|| : 3.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.964793 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154487 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066287 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.063499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4972 %
Double Excitation Contribution : 7.5028 %
||T1||/||T2|| : 3.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.950110 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.079950 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.057064 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.168587 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.058916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054783
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2197336819 5.9792576427
2 0.8367529465 22.7692059152
3 1.0229948319 27.8371054168
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.064215059790399
@@ 6 2 -198.447195795243090
@@ 6 3 -198.260953909769938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.2882 % / 1.2587 %
||T1||/||T2|| : 7.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.984126 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.078485 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025471 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8240 %
Double Excitation Contribution (+/-): 0.8461 % / 1.3299 %
||T1||/||T2|| : 6.7049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.978290 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.073882 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.068789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9933 %
Double Excitation Contribution (+/-): 1.1248 % / 1.8819 %
||T1||/||T2|| : 5.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.225769 |
| 5 2 | 2 1 | 16 | | 0.951765 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.046173 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.081039 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.082505 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.036753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034679
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no.851
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2531681313 6.8890552904
2 0.8573502668 23.3296875126
3 1.0369091251 28.2157325946
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.030780610418361
@@ 7 2 -198.426598474906370
@@ 7 3 -198.247039616587017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5708 %
Double Excitation Contribution : 6.4292 %
||T1||/||T2|| : 3.8150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.961184 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.192270 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060162 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.051467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193464
Printed all double excitations greater than 0.050712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9551 %
Double Excitation Contribution : 6.0449 %
||T1||/||T2|| : 3.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.964793 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154487 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066287 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.063499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4972 %
Double Excitation Contribution : 7.5028 %
||T1||/||T2|| : 3.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.950110 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.079950 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.057064 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.168587 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.058916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054783
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2197336819 5.9792576427
2 0.8367529465 22.7692059152
3 1.0229948319 27.8371054168
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.064215059790371
@@ 7 2 -198.447195795243090
@@ 7 3 -198.260953909769938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4531 %
Double Excitation Contribution (+/-): 0.2882 % / 1.2587 %
||T1||/||T2|| : 7.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.984126 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.078485 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029982 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8240 %
Double Excitation Contribution (+/-): 0.8461 % / 1.3299 %
||T1||/||T2|| : 6.7049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.978290 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.073882 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.068789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9933 %
Double Excitation Contribution (+/-): 1.1248 % / 1.8819 %
||T1||/||T2|| : 5.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.225769 |
| 5 3 | 2 1 | 19 | | 0.951765 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.046173 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.081039 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.082505 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.036753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034679
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9756195664 26.5479588645
2 0.9767918975 26.5798596148
3 1.2213285634 33.2340407864
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.308329175299775
@@ 8 2 -198.307156844260192
@@ 8 3 -198.062620178273022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6047 %
Double Excitation Contribution : 5.3953 %
||T1||/||T2|| : 4.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.686395 |
| 3 6 | 1 1 | 24 | | 0.686582 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.108746 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.108715 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.047140 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.047125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3917 %
Double Excitation Contribution : 5.6083 %
||T1||/||T2|| : 4.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.686080 |
| 3 6 | 1 1 | 24 | | 0.686043 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.109378 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.109383 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.048200 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.048202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194311
Printed all double excitations greater than 0.047364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7638 %
Double Excitation Contribution : 7.2362 %
||T1||/||T2|| : 3.5804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | -0.679938 |
| 7 2 | 1 1 | 7 | | -0.680541 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.059404 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.059352 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.130972 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.130851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192628
Printed all double excitations greater than 0.053800
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9535205012 25.9466127096
2 0.9760958093 26.5609180921
3 1.2055077236 32.8035338350
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.330428240537486
@@ 8 2 -198.307852932433292
@@ 8 3 -198.078441018110993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution (+/-): 0.7747 % / 1.2142 %
||T1||/||T2|| : 7.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695005 |
| 3 6 | 1 1 | 24 | | 0.695009 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.052386 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.052386 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.048319 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.048319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7079 %
Double Excitation Contribution (+/-): 0.8901 % / 1.4020 %
||T1||/||T2|| : 6.5291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697687 |
| 3 6 | 1 1 | 24 | | -0.697674 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.055288 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.055290 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.051074 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.051075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7150 %
Double Excitation Contribution (+/-): 1.3273 % / 1.9576 %
||T1||/||T2|| : 5.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | -0.693974 |
| 7 2 | 1 1 | 7 | | -0.693794 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.062015 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.068100 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.062037 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.068124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036249
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2839487417138855
Iter. 1: Coupled cluster CCSD energy : -199.2644470514601949
Iter. 2: Coupled cluster CCSD energy : -199.2739851960939177
Iter. 3: Coupled cluster CCSD energy : -199.2778383545346799
Iter. 4: Coupled cluster CCSD energy : -199.2781977244235065
Iter. 5: Coupled cluster CCSD energy : -199.2782759698300765
Iter. 6: Coupled cluster CCSD energy : -199.2782587247111223
Iter. 7: Coupled cluster CCSD energy : -199.2782526830285406
Iter. 8: Coupled cluster CCSD energy : -199.2782476147849025
Iter. 9: Coupled cluster CCSD energy : -199.2782467600124789
Iter. 10: Coupled cluster CCSD energy : -199.2782464220898646
Iter. 11: Coupled cluster CCSD energy : -199.2782463046002874
Iter. 12: Coupled cluster CCSD energy : -199.2782463029564042
CCSD energy converged to within 0.10D-07 is -199.278246302956
Final 2-norm of the CC vector function: 7.33610121D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7409257576
Total RSTAR energy: -199.2839487417
Total CCSD energy: -199.2782463030
+--------------------------------------------+
! 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: 12175
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 0.4403190440 11.9816906806
2 0.8248434236 22.4451313121
3 0.9909962050 26.9663784847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.837927258978624
@@ 1 2 -198.453402879376938
@@ 1 3 -198.287250097961930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3163 %
Double Excitation Contribution : 99.6837 %
||T1||/||T2|| : 0.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.014642 |
| 3 3 | 1 1 | 34 | | -0.014642 |
| 5 5 | 1 1 | 41 | | -0.040539 |
| 6 6 | 1 1 | 55 | | 0.021272 |
| 7 7 | 1 1 | 62 | | 0.021272 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.582554 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.582554 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.367472 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.367472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.011248
Printed all double excitations greater than 0.199683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7145 %
Double Excitation Contribution : 55.2855 %
||T1||/||T2|| : 0.8993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.649102 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.646126 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.162949 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.162949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.133738
Printed all double excitations greater than 0.148708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0093 %
Double Excitation Contribution : 72.9907 %
||T1||/||T2|| : 0.6083
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 | 14 | | -0.285717 |
| 1 1 | 2 2 | 15 | | 0.131715 |
| 2 2 | 1 1 | 27 | | 0.124443 |
| 3 3 | 1 1 | 34 | | 0.124443 |
| 5 5 | 1 1 | 41 | | -0.367553 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.238803 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.238803 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.446252 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.376255 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.376255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.103941
Printed all double excitations greater than 0.170869
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.8620956965 23.4588172222
2 0.9921739770 26.9984272916
3 1.0472586953 28.4973587243
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.416150606494597
@@ 1 2 -198.286072325945270
@@ 1 3 -198.230987607683858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9738 %
Double Excitation Contribution (+/-): 0.2004 % / 1.8258 %
||T1||/||T2|| : 6.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962758 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.075975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.3305 % / 0.8169 %
||T1||/||T2|| : 9.2819
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 | 14 | | 0.363935 |
| 2 2 | 1 1 | 27 | | 0.521279 |
| 3 3 | 1 1 | 34 | | 0.521279 |
| 6 6 | 1 1 | 55 | | 0.374416 |
| 7 7 | 1 1 | 62 | | 0.374416 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.021838 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.024364 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.021838 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.024364 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.034346 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.034346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6627 %
Double Excitation Contribution (+/-): 0.2483 % / 1.0890 %
||T1||/||T2|| : 8.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.598578 |
| 3 3 | 1 1 | 34 | | 0.598567 |
| 6 6 | 1 1 | 55 | | -0.365450 |
| 7 7 | 1 1 | 62 | | 0.365447 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.024847 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.026499 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.024846 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026499 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.044120 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.044119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023129
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.1411804636 3.8417158390
2 0.8482344964 23.0816347821
3 0.9499956573 25.8506968281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.137065839319547
@@ 2 2 -198.430011806540364
@@ 2 3 -198.328250645675297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1645 %
Double Excitation Contribution : 7.8355 %
||T1||/||T2|| : 3.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.953079 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.231899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2967 %
Double Excitation Contribution : 92.7033 %
||T1||/||T2|| : 0.2806
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 | 16 | | -0.104122 |
| 1 2 | 4 1 | 18 | | -0.055063 |
| 5 6 | 1 1 | 38 | | 0.211088 |
| 5 6 | 2 1 | 39 | | -0.103599 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.917908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.054025
Printed all double excitations greater than 0.192565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8370 %
Double Excitation Contribution : 5.1630 %
||T1||/||T2|| : 4.2859
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 | 15 | | 0.382463 |
| 5 6 | 2 1 | 39 | | 0.888189 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056532 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.094944 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.056097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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
2 9.08147503D-01 2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.08147503D-01-2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09912097
2 0.90814750
3 0.90814750
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00212781
3 -0.00212781
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0990419234 2.6950678302
2 0.7895314701 21.4842441776
3 0.9104969337 24.7758818849
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.179204379569768
@@ 2 2 -198.488714832899575
@@ 2 3 -198.367749369256956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2969 %
Double Excitation Contribution (+/-): 0.1812 % / 1.5219 %
||T1||/||T2|| : 7.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.982222 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.092367 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6290 %
Double Excitation Contribution (+/-): 2.8037 % / 81.5673 %
||T1||/||T2|| : 0.4304
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 | 16 | | -0.194752 |
| 1 2 | 4 1 | 18 | | -0.102328 |
| 5 6 | 1 1 | 38 | | 0.284998 |
| 5 6 | 2 1 | 39 | | -0.117696 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.866317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.079067
Printed all double excitations greater than 0.183707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution (+/-): 0.2832 % / 1.3233 %
||T1||/||T2|| : 7.8259
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 | 15 | | 0.592023 |
| 5 6 | 2 1 | 39 | | 0.785165 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.042417 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.032542 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025659 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.032749 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.027442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025350
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.1411804636 3.8417158390
2 0.8482344964 23.0816347821
3 0.9499956573 25.8506968281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.137065839319547
@@ 3 2 -198.430011806540364
@@ 3 3 -198.328250645675297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1645 %
Double Excitation Contribution : 7.8355 %
||T1||/||T2|| : 3.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.953079 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.231899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192005
Printed all double excitations greater than 0.055984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2967 %
Double Excitation Contribution : 92.7033 %
||T1||/||T2|| : 0.2806
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 | 19 | | -0.104122 |
| 1 3 | 4 1 | 21 | | -0.055063 |
| 5 7 | 1 1 | 41 | | 0.211088 |
| 5 7 | 2 1 | 42 | | -0.103599 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.917908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.054025
Printed all double excitations greater than 0.192565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8370 %
Double Excitation Contribution : 5.1630 %
||T1||/||T2|| : 4.2859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.382463 |
| 5 7 | 2 1 | 42 | | 0.888189 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056532 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.094944 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.056097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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
2 9.08147503D-01 2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.08147503D-01-2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09912097
2 0.90814750
3 0.90814750
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00212781
3 -0.00212781
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0990419234 2.6950678302
2 0.7895314701 21.4842441776
3 0.9104969337 24.7758818849
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.179204379569768
@@ 3 2 -198.488714832899575
@@ 3 3 -198.367749369256956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2969 %
Double Excitation Contribution (+/-): 0.1812 % / 1.5219 %
||T1||/||T2|| : 7.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.982222 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.092367 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6290 %
Double Excitation Contribution (+/-): 2.8037 % / 81.5673 %
||T1||/||T2|| : 0.4304
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 | 19 | | -0.194752 |
| 1 3 | 4 1 | 21 | | -0.102328 |
| 5 7 | 1 1 | 41 | | 0.284998 |
| 5 7 | 2 1 | 42 | | -0.117696 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.866317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.079067
Printed all double excitations greater than 0.183707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution (+/-): 0.2832 % / 1.3233 %
||T1||/||T2|| : 7.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.592023 |
| 5 7 | 2 1 | 42 | | 0.785165 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.042417 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.032542 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025659 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.032749 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.027442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025350
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.4347904234 11.8312492630
2 0.9435300668 25.6747591613
3 1.0836499497 29.4876151316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.843455879518558
@@ 4 2 -198.334716236157931
@@ 4 3 -198.194596353212773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0727 %
Double Excitation Contribution : 99.9273 %
||T1||/||T2|| : 0.0270
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 | 14 | | 0.009954 |
| 3 2 | 1 1 | 7 | | 0.009954 |
| 6 7 | 1 1 | 31 | | -0.015037 |
| 7 6 | 1 1 | 24 | | -0.015037 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.845387 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.509762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.005392
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4555 %
Double Excitation Contribution : 98.5445 %
||T1||/||T2|| : 0.1215
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 | 14 | | 0.072644 |
| 3 2 | 1 1 | 7 | | 0.072644 |
| 6 7 | 1 1 | 31 | | 0.043604 |
| 7 6 | 1 1 | 24 | | 0.043604 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.486166 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.823531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.024129
Printed all double excitations greater than 0.198539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3403 %
Double Excitation Contribution : 4.6597 %
||T1||/||T2|| : 4.5234
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 | 14 | | -0.615781 |
| 3 2 | 1 1 | 7 | | 0.615781 |
| 6 7 | 1 1 | 31 | | -0.310732 |
| 7 6 | 1 1 | 24 | | 0.310732 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.096284 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.096284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043173
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.4252548574 11.5717733121
2 0.8646361050 23.5279452558
3 1.0472553312 28.4972671845
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.852991445547673
@@ 4 2 -198.413610197925124
@@ 4 3 -198.230990971710071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2789 %
Double Excitation Contribution (+/-): 0.0849 % / 99.6363 %
||T1||/||T2|| : 0.0529
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 | 14 | | -0.017217 |
| 3 2 | 1 1 | 7 | | 0.017217 |
| 6 7 | 1 1 | 31 | | 0.030656 |
| 7 6 | 1 1 | 24 | | -0.030656 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.867218 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.467571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010561
Printed all double excitations greater than 0.199721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8160 %
Double Excitation Contribution (+/-): 0.1003 % / 97.0837 %
||T1||/||T2|| : 0.1702
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 | 14 | | -0.101873 |
| 3 2 | 1 1 | 7 | | 0.101873 |
| 6 7 | 1 1 | 31 | | -0.058008 |
| 7 6 | 1 1 | 24 | | 0.058008 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.441309 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.841382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.033562
Printed all double excitations greater than 0.197164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6625 %
Double Excitation Contribution (+/-): 0.2487 % / 1.0888 %
||T1||/||T2|| : 8.5886
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 | 14 | | 0.598564 |
| 3 2 | 1 1 | 7 | | 0.598564 |
| 6 7 | 1 1 | 31 | | 0.365462 |
| 7 6 | 1 1 | 24 | | 0.365462 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.024888 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.026526 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.024888 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.026526 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.044091 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.044091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023130
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5336049063 14.5201281214
2 0.9116669491 24.8077196241
3 0.9341511477 25.4195457900
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.744641396664264
@@ 5 2 -198.366579353832662
@@ 5 3 -198.344095155265705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7042 %
Double Excitation Contribution : 5.2958 %
||T1||/||T2|| : 4.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.918957 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049764 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.119798 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.074512 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.074512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1164 %
Double Excitation Contribution : 96.8836 %
||T1||/||T2|| : 0.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.118958 |
| 3 7 | 1 1 | 63 | | -0.118958 |
| 6 2 | 1 1 | 29 | | 0.036401 |
| 7 3 | 1 1 | 36 | | -0.036401 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.669115 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.669115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.035307
Printed all double excitations greater than 0.196859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7307 %
Double Excitation Contribution : 86.2693 %
||T1||/||T2|| : 0.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.074220 |
| 3 7 | 1 1 | 63 | | -0.074220 |
| 5 1 | 1 1 | 1 | | 0.341721 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.615548 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.615548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.074110
Printed all double excitations greater than 0.185763
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2006792010 5.4607588409
2 0.4632569829 12.6058637498
3 0.4650904238 12.6557542138
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.077567101972221
@@ 5 2 -198.814989320052206
@@ 5 3 -198.813155879178879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4763 %
Double Excitation Contribution (+/-): 0.1093 % / 0.4144 %
||T1||/||T2|| : 13.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.985527 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003776 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009470 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010960 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009625 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006094 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003790 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003975 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008559 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003049 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003061 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003287 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008488 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013244 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003090 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003151 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003151 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011297 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004898 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004529 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005671 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005671 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008195 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004923 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003206 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003206 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010933 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010696 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004955 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003054 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008559 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.006122 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004027 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003247 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004314 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004798 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005950 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003037 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003540 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.002987 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004314 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003770 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004798 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005950 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003037 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003540 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.002987 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007029 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005438 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007029 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005716 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003960 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005229 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003301 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.002929 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003593 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005716 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003960 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005229 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003301 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.002929 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003593 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004245 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003045 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003618 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003033 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004559 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.002915 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004702 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006445 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004066 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005455 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003566 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004454 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004137 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.002982 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003123 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006334 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008513 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004702 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006445 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004066 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005455 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003566 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004454 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004137 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.002982 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.002915 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003123 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006334 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008513 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003264 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003264 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007585 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.002961 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003147 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003147 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004549 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004138 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008857 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003205 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004434 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003145 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003627 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005362 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003117 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004390 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004755 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003713 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003264 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003264 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003147 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007585 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.002961 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003147 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004549 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004138 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008857 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003205 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004434 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003145 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003627 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005362 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003117 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004390 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004755 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3658 %
Double Excitation Contribution (+/-): 0.0808 % / 99.5533 %
||T1||/||T2|| : 0.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.035256 |
| 3 7 | 1 1 | 63 | | 0.035256 |
| 6 2 | 1 1 | 29 | | 0.020566 |
| 7 3 | 1 1 | 36 | | -0.020566 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.697744 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.012097
Printed all double excitations greater than 0.199634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5308 %
Double Excitation Contribution (+/-): 0.0791 % / 99.3901 %
||T1||/||T2|| : 0.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.036180 |
| 3 7 | 1 1 | 63 | | -0.036180 |
| 5 1 | 1 1 | 1 | | -0.021086 |
| 5 1 | 1 2 | 15 | | -0.032822 |
| 6 2 | 1 1 | 29 | | 0.020129 |
| 7 3 | 1 1 | 36 | | 0.020129 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.697088 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.697088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.014571
Printed all double excitations greater than 0.199469
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2335966903 6.3564892887
2 0.7582067166 20.6318542765
3 0.8757756177 23.8310668152
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.044649612700283
@@ 6 2 -198.520039586338811
@@ 6 3 -198.402470685248034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4473 %
Double Excitation Contribution : 13.5527 %
||T1||/||T2|| : 2.5256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.923403 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.327093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.185954
Printed all double excitations greater than 0.073628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7455 %
Double Excitation Contribution : 87.2545 %
||T1||/||T2|| : 0.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.111984 |
| 5 2 | 1 1 | 15 | | 0.325139 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.893760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.071402
Printed all double excitations greater than 0.186820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4087 %
Double Excitation Contribution : 5.5913 %
||T1||/||T2|| : 4.1091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.959840 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.132136 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.052650 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052776 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.049681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047292
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108801710 5.7383413546
2 0.6832692190 18.5927012381
3 0.8505498988 23.1446400872
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.067366131982965
@@ 6 2 -198.594977083919616
@@ 6 3 -198.427696404112226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4114 %
Double Excitation Contribution (+/-): 0.1496 % / 2.4390 %
||T1||/||T2|| : 6.1344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.978307 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.132467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6649 %
Double Excitation Contribution (+/-): 1.9804 % / 72.3547 %
||T1||/||T2|| : 0.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.203834 |
| 1 6 | 4 1 | 42 | | -0.107260 |
| 5 2 | 1 1 | 15 | | 0.434910 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.815034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.101321
Printed all double excitations greater than 0.172436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2379 %
Double Excitation Contribution (+/-): 0.4438 % / 1.3183 %
||T1||/||T2|| : 7.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.965580 |
| 5 2 | 2 1 | 16 | | 0.198545 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.064246 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026549
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2335966903 6.3564892887
2 0.7582067166 20.6318542765
3 0.8757756177 23.8310668152
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.044649612700283
@@ 7 2 -198.520039586338811
@@ 7 3 -198.402470685248034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4473 %
Double Excitation Contribution : 13.5527 %
||T1||/||T2|| : 2.5256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.923403 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.327093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.185954
Printed all double excitations greater than 0.073628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7455 %
Double Excitation Contribution : 87.2545 %
||T1||/||T2|| : 0.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.111984 |
| 5 3 | 1 1 | 18 | | 0.325139 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.893760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.071402
Printed all double excitations greater than 0.186820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4087 %
Double Excitation Contribution : 5.5913 %
||T1||/||T2|| : 4.1091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.959840 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.132136 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.052650 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052776 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.049681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047292
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2108801710 5.7383413546
2 0.6832692190 18.5927012381
3 0.8505498988 23.1446400872
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.067366131982965
@@ 7 2 -198.594977083919616
@@ 7 3 -198.427696404112226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4114 %
Double Excitation Contribution (+/-): 0.1496 % / 2.4390 %
||T1||/||T2|| : 6.1344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.978307 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.132467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6649 %
Double Excitation Contribution (+/-): 1.9804 % / 72.3547 %
||T1||/||T2|| : 0.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.203834 |
| 1 7 | 4 1 | 45 | | -0.107260 |
| 5 3 | 1 1 | 18 | | 0.434910 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.815034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.101321
Printed all double excitations greater than 0.172436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2379 %
Double Excitation Contribution (+/-): 0.4438 % / 1.3183 %
||T1||/||T2|| : 7.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.965580 |
| 5 3 | 2 1 | 19 | | 0.198545 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.064246 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026549
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4608146646 12.5394048868
2 0.9116668397 24.8077166455
3 0.9912474132 26.9732142078
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.817431638401843
@@ 8 2 -198.366579463297029
@@ 8 3 -198.286998889753789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0907 %
Double Excitation Contribution : 99.9093 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.017482 |
| 3 6 | 1 1 | 24 | | -0.017482 |
| 6 3 | 1 1 | 14 | | -0.010449 |
| 7 2 | 1 1 | 7 | | 0.010449 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.698965 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.698965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006024
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1166 %
Double Excitation Contribution : 96.8834 %
||T1||/||T2|| : 0.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.118963 |
| 3 6 | 1 1 | 24 | | 0.118963 |
| 6 3 | 1 1 | 14 | | 0.036399 |
| 7 2 | 1 1 | 7 | | 0.036399 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.669115 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.669115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.035308
Printed all double excitations greater than 0.196859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3329 %
Double Excitation Contribution : 4.6671 %
||T1||/||T2|| : 4.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.683264 |
| 3 6 | 1 1 | 24 | | 0.683269 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.096262 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.096261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043207
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4632567368 12.6058570534
2 0.8264638658 22.4892257872
3 0.9653113258 26.2674573688
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.814989566139985
@@ 8 2 -198.451782437184050
@@ 8 3 -198.312934977146483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3658 %
Double Excitation Contribution (+/-): 0.0808 % / 99.5534 %
||T1||/||T2|| : 0.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.035256 |
| 3 6 | 1 1 | 24 | | -0.035256 |
| 6 3 | 1 1 | 14 | | 0.020565 |
| 7 2 | 1 1 | 7 | | 0.020565 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.697745 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.697745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.012096
Printed all double excitations greater than 0.199634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5407 %
Double Excitation Contribution (+/-): 0.1084 % / 96.3509 %
||T1||/||T2|| : 0.1916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.121285 |
| 3 6 | 1 1 | 24 | | 0.121285 |
| 6 3 | 1 1 | 14 | | -0.051569 |
| 7 2 | 1 1 | 7 | | 0.051569 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.667906 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.667906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.037634
Printed all double excitations greater than 0.196427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3816 % / 1.0976 %
||T1||/||T2|| : 8.1612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.687634 |
| 3 6 | 1 1 | 24 | | 0.687634 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.047507 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.047507 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033340 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024324
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2782463029564042
Iter. 1: Coupled cluster CC3 energy : -199.2986437011075509
Iter. 2: Coupled cluster CC3 energy : -199.2970487361831999
Iter. 3: Coupled cluster CC3 energy : -199.2986154588122361
Iter. 4: Coupled cluster CC3 energy : -199.2987743896849224
Iter. 5: Coupled cluster CC3 energy : -199.2987361451322954
Iter. 6: Coupled cluster CC3 energy : -199.2987469079042455
Iter. 7: Coupled cluster CC3 energy : -199.2987444366033287
Iter. 8: Coupled cluster CC3 energy : -199.2987431433887764
Iter. 9: Coupled cluster CC3 energy : -199.2987435370586695
Iter. 10: Coupled cluster CC3 energy : -199.2987431783643899
Iter. 11: Coupled cluster CC3 energy : -199.2987433291744992
Iter. 12: Coupled cluster CC3 energy : -199.2987433410683877
Iter. 13: Coupled cluster CC3 energy : -199.2987433500548775
CC3 energy converged to within 0.10D-07 is -199.298743350055
Final 2-norm of the CC vector function: 3.69640716D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7409257576
Total RSTAR energy: -199.2782463030
Total CC3 energy: -199.2987433501
+--------------------------------------------+
! 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: 12175
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= 0.990996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2890458016 7.8653363621
2 0.6903961308 18.7866343715
3 0.8088841181 22.0108565191
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.009697548438197
@@ 1 2 -198.608347219284440
@@ 1 3 -198.489859231949339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1968 %
Double Excitation Contribution : 99.8032 %
||T1||/||T2|| : 0.0444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010594 |
| 3 3 | 1 1 | 34 | | -0.010594 |
| 5 5 | 1 1 | 41 | | -0.032573 |
| 6 6 | 1 1 | 55 | | 0.016086 |
| 7 7 | 1 1 | 62 | | 0.016086 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.597110 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.597110 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.343187 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.343187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.008873
Printed all double excitations greater than 0.199803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5023 %
Double Excitation Contribution : 82.4977 %
||T1||/||T2|| : 0.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.399433 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.194156 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.194156 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.614750 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.385865 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.385865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.083671
Printed all double excitations greater than 0.181657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4626 %
Double Excitation Contribution : 93.5374 %
||T1||/||T2|| : 0.2629
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 | 15 | | 0.081311 |
| 1 1 | 4 2 | 17 | | 0.069211 |
| 5 5 | 1 1 | 41 | | 0.217705 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.249016 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.249016 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.630236 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.395381 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.395381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.050843
Printed all double excitations greater than 0.193429
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= 0.808884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294385 8.010612
2 0.698300 19.001699
3 0.816744 22.224736
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= 0.816744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294164 8.004621
2 0.697984 18.993097
3 0.816419 22.215895
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= 0.816419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294173 8.004863
2 0.697995 18.993402
3 0.816431 22.216231
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.482311855266005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1986 %
Double Excitation Contribution : 99.8014 %
||T1||/||T2|| : 0.0446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010771 |
| 3 3 | 1 1 | 34 | | -0.010771 |
| 5 5 | 1 1 | 41 | | -0.032525 |
| 6 6 | 1 1 | 55 | | 0.016285 |
| 7 7 | 1 1 | 62 | | 0.016285 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.595672 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.595670 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.345487 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.345486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.008912
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5804 %
Double Excitation Contribution : 81.4196 %
||T1||/||T2|| : 0.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.411606 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.186539 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.186516 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.629440 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.369910 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.369920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.086210
Printed all double excitations greater than 0.180466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8452 %
Double Excitation Contribution : 94.1548 %
||T1||/||T2|| : 0.2492
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 | 15 | | 0.079775 |
| 1 1 | 4 2 | 17 | | 0.067138 |
| 5 5 | 1 1 | 41 | | 0.204148 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.256906 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.256842 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.611130 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.407745 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.407773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.048354
Printed all double excitations greater than 0.194067
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= 0.697995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287344 7.819016
2 0.297420 8.093202
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= 0.297420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297817 8.104026
2 0.307258 8.360907
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= 0.307258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297579 8.097534
2 0.307035 8.354838
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= 0.307035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297584 8.097677
2 0.307040 8.354973
Converged root to diff. -0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.991703719686541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0892 %
Double Excitation Contribution : 99.9108 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010091 |
| 3 3 | 1 1 | 34 | | 0.010091 |
| 6 6 | 1 1 | 55 | | 0.016612 |
| 7 7 | 1 1 | 62 | | -0.016612 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607973 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607973 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.325151 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.325151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.005974
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2039 %
Double Excitation Contribution : 99.7961 %
||T1||/||T2|| : 0.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.011189 |
| 3 3 | 1 1 | 34 | | -0.011189 |
| 5 5 | 1 1 | 41 | | -0.032571 |
| 6 6 | 1 1 | 55 | | 0.016769 |
| 7 7 | 1 1 | 62 | | 0.016769 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.592580 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.592580 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.350342 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.350342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.009031
Printed all double excitations greater than 0.199796
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297812 8.103881
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297807 8.103736
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.000936538828796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0893 %
Double Excitation Contribution : 99.9107 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010091 |
| 3 3 | 1 1 | 34 | | 0.010091 |
| 6 6 | 1 1 | 55 | | 0.016619 |
| 7 7 | 1 1 | 62 | | -0.016619 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607938 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607938 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.325204 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.325204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.005976
Printed all double excitations greater than 0.199911
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 12:08:38 2019
Host name : nazare070.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 43 minutes 51 seconds
Total wall time used in DALTON: 8 minutes 42 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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