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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:38:59 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09524518 Isotope 1
1 : 0.00000000 0.00000000 -3.30475482 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.171068 0.000000 1.000000 0.000000
IC 3.171068 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 159371.86 MHz ( 5.316073 cm-1)
@ Nuclear repulsion energy : 5.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.68558685 -4.28433414 -14.29100042
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120117 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.87 seconds
Total CPU time used in HERMIT: 3.40 seconds
Total wall time used in HERMIT: 0.86 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
-0.340408 -0.222224 -0.194063 -0.021712
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:39:00 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.87 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -459.964363645 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004276
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.024453932 2.65D-01 -6.01D-02 5 2 2 0
Virial theorem: -V/T = 1.999675
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.028534794 8.31D-02 -4.08D-03 5 2 2 0
Virial theorem: -V/T = 2.001187
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.029006434 1.96D-02 -4.72D-04 5 2 2 0
Virial theorem: -V/T = 2.000732
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.029081484 6.13D-03 -7.51D-05 5 2 2 0
Virial theorem: -V/T = 2.000765
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.029090075 1.64D-03 -8.59D-06 5 2 2 0
Virial theorem: -V/T = 2.000775
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.029090528 2.47D-04 -4.53D-07 5 2 2 0
Virial theorem: -V/T = 2.000777
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.029090536 5.83D-05 -8.16D-09 5 2 2 0
Virial theorem: -V/T = 2.000776
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.029090537 1.20D-05 -4.37D-10 5 2 2 0
Virial theorem: -V/T = 2.000776
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 10 -460.029090537 1.47D-06 -1.90D-11 5 2 2 0
Virial theorem: -V/T = 2.000776
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 11 -460.029090537 3.67D-07 -4.55D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.029090536952 3.67D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86085439 -10.58037757 -8.04687250 -1.06154940 -0.52069895
0.00010937 0.23334835 0.25171966 0.35453455 0.52661231
0.60700052 0.92656977 0.93613639 1.13316482 1.37075514
1.45242633 1.47954488 1.52153147 1.92611176 2.10949279
2.23573946 2.31911345 2.45011887 3.07082263 3.17881014
2 B1 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
6.45213382 8.40666768
3 B2 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
6.45213382 8.40666768
4 A2 0.52661231 1.47954488 1.52153147 2.10949279 3.92736304
3.94950275 4.01950677 4.29905306 6.07046365 8.07632940
8.71624241
E(LUMO) : 0.00010937 au (symmetry 1)
- E(HOMO) : -0.46601022 au (symmetry 3)
------------------------------------------
gap : 0.46611959 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.741 0.507
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.029090536952
@ Nuclear repulsion: 5.000000000000
@ Electronic energy: -465.029090536952
@ Final gradient norm: 0.000000366947
Date and time (Linux) : Wed Jan 22 19:39:00 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0003 -0.0002 0.1373 0.5777 0.6842 0.1002
2 H :s 0.0000 0.0000 -0.0000 -0.0046 -0.0198 0.0082 -0.2288
3 H :s -0.0000 0.0002 -0.0001 -0.0293 -0.0293 -0.2887 2.1609
4 H :s -0.0000 0.0002 -0.0000 -0.0307 -0.0504 0.8597 -1.7878
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0121 -0.0602
6 H :pz 0.0000 -0.0001 -0.0002 0.0148 0.0048 -0.0619 0.2191
7 H :pz -0.0000 0.0001 -0.0001 0.0079 0.0295 0.0037 -0.1194
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0007 0.0023 -0.0102
11 H :dxx 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
12 H :dyy 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
13 H :dzz -0.0000 0.0000 -0.0000 0.0028 0.0032 0.0219 -0.1284
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0056 -0.0222
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059
18 Cl :s 0.0025 -1.0030 0.0014 -0.0006 -0.0064 -0.0068 -0.1000
19 Cl :s 0.0065 -0.0087 -0.0075 0.9751 -0.1701 -0.2074 -0.1784
20 Cl :s 0.0011 0.0093 -0.0009 0.0156 0.0068 0.0518 1.8904
21 Cl :s -0.0034 -0.0167 0.0011 -0.0325 0.0029 0.2176 -1.5069
22 Cl :s -0.0015 0.0008 0.0020 -0.0019 -0.0849 -0.8821 -3.3616
23 Cl :pz -0.0021 -0.0044 0.9877 -0.0008 0.0093 -0.0867 0.0591
24 Cl :pz -0.0068 -0.0249 -0.0391 -0.0124 -0.7018 0.2729 0.4311
25 Cl :pz 0.0039 0.0159 0.0255 0.0130 0.0101 0.3998 -0.2687
26 Cl :pz 0.0041 0.0157 0.0255 -0.0176 -0.0425 -0.6553 0.4880
27 Cl :pz 0.0015 0.0057 0.0082 0.0030 0.0158 0.5686 -0.3079
28 Cl :dxx -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
29 Cl :dyy -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
30 Cl :dzz -0.0006 -0.0002 -0.0010 0.0016 0.0151 0.0170 0.0808
31 Cl :dxx -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
32 Cl :dyy -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
33 Cl :dzz -0.0000 0.0050 0.0055 -0.0004 -0.0109 -0.0106 0.2473
34 Cl :dxx -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
35 Cl :dyy -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
36 Cl :dzz -0.0001 0.0009 0.0002 0.0035 0.0284 0.0881 0.7952
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0006 0.0889 -0.0586
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0024 -0.0030 0.0291
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0007 0.0030 0.0044 0.0160
Orbital 8 9 10 11 12 13 14
1 H :s 0.0360 0.1887 0.0000 -0.1527 0.9480 -0.0772 -2.4111
2 H :s 0.1362 0.0455 -0.0000 -0.1636 -0.0153 0.0038 -1.4653
3 H :s -1.1726 -0.1177 -0.0000 1.4409 0.0903 0.1020 6.9149
4 H :s 1.2488 -1.9558 -0.0000 -0.6345 1.4000 -0.9993 -0.0825
5 H :pz -0.0032 -0.1546 0.0000 -0.4448 0.7301 -0.2193 0.2532
6 H :pz 0.0000 0.5671 -0.0000 1.6011 -2.7216 0.8142 -0.9812
7 H :pz -0.1154 -0.5202 0.0000 -0.9619 2.6154 -0.6639 1.1665
8 H :dxx 0.0041 -0.0011 0.0013 -0.0051 0.0120 0.0002 -0.0264
9 H :dyy 0.0041 -0.0011 -0.0013 -0.0051 0.0120 0.0002 -0.0264
10 H :dzz 0.0064 -0.0004 0.0000 -0.0081 0.0011 -0.0014 -0.0343
11 H :dxx 0.0718 0.0126 -0.0079 -0.0876 0.0445 -0.0060 -0.5573
12 H :dyy 0.0718 0.0126 0.0079 -0.0876 0.0445 -0.0060 -0.5573
13 H :dzz 0.0535 -0.0401 -0.0000 -0.0424 0.1446 -0.0113 -0.4757
14 H :fxxz -0.0011 -0.0571 0.0002 -0.1638 0.2670 -0.0764 0.0859
15 H :fyyz -0.0011 -0.0571 -0.0002 -0.1638 0.2670 -0.0764 0.0859
16 H :fzzz -0.0005 -0.0605 0.0000 -0.1631 0.2751 -0.0838 0.0983
17 Cl :s -0.0114 0.0059 0.0000 -0.0022 0.0066 0.0311 -0.0022
18 Cl :s -0.1920 0.1019 0.0000 -0.0375 0.1215 0.5963 -0.0425
19 Cl :s -0.2322 0.1258 0.0000 -0.0591 0.4371 2.2710 -0.1466
20 Cl :s 3.8916 -2.3225 -0.0000 0.8141 -2.0149 -11.9730 1.0593
21 Cl :s -1.7735 -0.0079 0.0000 -0.7613 4.4061 12.7427 -1.1046
22 Cl :s -10.3581 8.7674 0.0000 -1.0930 -2.6411 17.4014 -2.0367
23 Cl :pz 0.3786 1.0309 -0.0000 -0.5184 -0.3781 -0.2342 -0.9691
24 Cl :pz 1.4636 4.0066 -0.0000 -1.9103 -0.8830 -0.7524 -3.0331
25 Cl :pz -1.8401 -4.5314 0.0000 2.3050 2.8649 1.3074 5.3837
26 Cl :pz 3.2401 7.3161 0.0000 -3.8055 -6.0714 -2.4709 -9.6690
27 Cl :pz -0.9856 -3.8970 0.0000 1.1650 2.2137 -0.3362 2.2245
28 Cl :dxx 0.1146 -0.0471 -0.0685 0.0706 -0.0315 -0.3213 0.0459
29 Cl :dyy 0.1146 -0.0471 0.0685 0.0706 -0.0315 -0.3213 0.0459
30 Cl :dzz 0.1029 -0.0908 0.0000 -0.0766 -0.1052 -0.2571 -0.0205
31 Cl :dxx 0.5179 -0.3314 -0.0532 0.0928 -0.2551 -1.6121 0.0973
32 Cl :dyy 0.5179 -0.3314 0.0532 0.0928 -0.2551 -1.6121 0.0973
33 Cl :dzz 0.5206 -0.2798 -0.0000 0.1652 -0.3027 -1.6623 0.2423
34 Cl :dxx 1.7729 -1.3283 -0.4865 0.4860 0.1462 -4.0651 0.3966
35 Cl :dyy 1.7729 -1.3283 0.4865 0.4860 0.1462 -4.0651 0.3966
36 Cl :dzz 1.7964 -1.1531 -0.0000 -0.1544 -1.1162 -3.7769 -0.1120
37 Cl :fxxz -0.0131 -0.0214 -0.0001 0.0069 0.0390 0.0083 0.0456
38 Cl :fyyz -0.0131 -0.0214 0.0001 0.0069 0.0390 0.0083 0.0456
39 Cl :fzzz -0.0072 -0.0079 -0.0000 0.0054 0.0186 0.0108 0.0257
40 Cl :fxxz -0.4211 -0.9468 0.0033 0.5007 0.7938 0.3349 1.2512
41 Cl :fyyz -0.4211 -0.9468 -0.0033 0.5007 0.7938 0.3349 1.2512
42 Cl :fzzz -0.4425 -1.0010 0.0000 0.5062 0.8718 0.3236 1.4561
43 Cl :g500 0.0303 -0.0132 0.0084 0.0080 -0.0191 -0.0867 0.0146
44 Cl :g500 0.0606 -0.0263 -0.0000 0.0160 -0.0382 -0.1734 0.0292
45 Cl :g500 0.0591 -0.0415 0.0071 0.0148 -0.0178 -0.1643 0.0111
46 Cl :g500 0.0303 -0.0132 -0.0084 0.0080 -0.0191 -0.0867 0.0146
47 Cl :g500 0.0591 -0.0415 -0.0071 0.0148 -0.0178 -0.1643 0.0111
48 Cl :g500 0.0295 -0.0254 0.0000 -0.0024 -0.0045 -0.0777 -0.0099
Orbital 15
1 H :s 0.6804
2 H :s 0.7026
3 H :s -3.4789
4 H :s 0.6716
5 H :pz -0.5823
6 H :pz 2.2395
7 H :pz -1.5597
10 H :dzz 0.0107
11 H :dxx 0.2036
12 H :dyy 0.2036
13 H :dzz 0.3482
14 H :fxxz -0.2094
15 H :fyyz -0.2094
16 H :fzzz -0.2112
18 Cl :s -0.1179
19 Cl :s -0.4818
20 Cl :s 3.2146
21 Cl :s -3.3307
22 Cl :s -4.4585
23 Cl :pz -3.2937
24 Cl :pz -10.7571
25 Cl :pz 15.5375
26 Cl :pz -25.4508
27 Cl :pz 4.7266
28 Cl :dxx -0.0276
29 Cl :dyy -0.0276
30 Cl :dzz 0.2412
31 Cl :dxx 0.5698
32 Cl :dyy 0.5698
33 Cl :dzz 0.2412
34 Cl :dxx 1.1285
35 Cl :dyy 1.1285
36 Cl :dzz 1.2779
37 Cl :fxxz 0.0711
38 Cl :fyyz 0.0711
39 Cl :fzzz 0.0459
40 Cl :fxxz 3.3582
41 Cl :fyyz 3.3582
42 Cl :fzzz 3.5099
44 Cl :g500 -0.0120
45 Cl :g500 0.0691
47 Cl :g500 0.0691
48 Cl :g500 0.0654
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
2 H :px 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
3 H :px 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
4 H :dxz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
5 H :dxz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
6 H :fxxx -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
7 H :fxyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
8 H :fxzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
9 Cl :px 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
10 Cl :px 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
11 Cl :px -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
12 Cl :px -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
13 Cl :px -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
14 Cl :dxz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
15 Cl :dxz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
16 Cl :dxz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
17 Cl :fxxx 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
18 Cl :fxyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
19 Cl :fxzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
20 Cl :fxxx 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
21 Cl :fxyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
22 Cl :fxzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.5417 -2.1816 -0.0165 0.3476
2 H :px -0.0000 2.0760 8.3094 0.0462 -1.3351
3 H :px 0.0000 -0.8396 -1.6657 -0.0721 0.8137
4 H :dxz 0.0000 -0.0264 0.0067 0.0087 -0.1318
5 H :dxz -0.0000 0.2057 -0.0735 -0.0965 1.1879
6 H :fxxx -0.0007 -0.2003 -0.8300 -0.0074 0.1312
7 H :fxyy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
8 H :fxzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
9 Cl :px 0.0000 -0.2453 -0.3024 1.0283 -0.3438
10 Cl :px 0.0000 -0.8505 -0.9766 4.7387 -1.0233
11 Cl :px -0.0000 1.2096 1.3694 -11.5018 0.7363
12 Cl :px -0.0000 -2.0934 -2.0925 30.9267 0.4524
13 Cl :px -0.0000 0.5682 0.6264 -2.7540 0.1462
14 Cl :dxz 0.0000 0.5858 0.0821 0.0150 -0.0702
15 Cl :dxz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
16 Cl :dxz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
17 Cl :fxxx 0.0216 0.0156 -0.0005 -0.1835 -0.0194
18 Cl :fxyy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
19 Cl :fxzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
20 Cl :fxxx -0.2167 0.1669 0.3399 -4.2286 0.0559
21 Cl :fxyy 0.6501 0.1669 0.3399 -4.2286 0.0559
22 Cl :fxzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
23 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
24 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
2 H :py 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
3 H :py 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
4 H :dyz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
5 H :dyz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
6 H :fxxy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
7 H :fyyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
8 H :fyzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
9 Cl :py 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
10 Cl :py 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
11 Cl :py -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
12 Cl :py -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
13 Cl :py -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
14 Cl :dyz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
15 Cl :dyz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
16 Cl :dyz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
17 Cl :fxxy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
18 Cl :fyyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
19 Cl :fyzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
20 Cl :fxxy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
21 Cl :fyyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
22 Cl :fyzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.5417 -2.1816 -0.0165 0.3476
2 H :py -0.0000 2.0760 8.3094 0.0462 -1.3351
3 H :py 0.0000 -0.8396 -1.6657 -0.0721 0.8137
4 H :dyz 0.0000 -0.0264 0.0067 0.0087 -0.1318
5 H :dyz -0.0000 0.2057 -0.0735 -0.0965 1.1879
6 H :fxxy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
7 H :fyyy -0.0007 -0.2003 -0.8300 -0.0074 0.1312
8 H :fyzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
9 Cl :py 0.0000 -0.2453 -0.3024 1.0283 -0.3438
10 Cl :py 0.0000 -0.8505 -0.9766 4.7387 -1.0233
11 Cl :py -0.0000 1.2096 1.3694 -11.5018 0.7363
12 Cl :py -0.0000 -2.0934 -2.0925 30.9267 0.4524
13 Cl :py -0.0000 0.5682 0.6264 -2.7540 0.1462
14 Cl :dyz 0.0000 0.5858 0.0821 0.0150 -0.0702
15 Cl :dyz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
16 Cl :dyz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
17 Cl :fxxy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
18 Cl :fyyy 0.0216 0.0156 -0.0005 -0.1835 -0.0194
19 Cl :fyzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
20 Cl :fxxy 0.6501 0.1669 0.3399 -4.2286 0.0559
21 Cl :fyyy -0.2167 0.1669 0.3399 -4.2286 0.0559
22 Cl :fyzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
23 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
24 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0026 -0.0161 0.0351 -0.1380 -0.0020 -0.0000 0.0003
2 H :dxy 0.0158 0.1056 -0.2326 1.0532 -0.1174 0.0000 0.0430
3 H :fxyz -0.0003 -0.0015 -0.0077 -0.0092 0.0920 0.0000 -0.0052
4 Cl :dxy 0.1370 -0.9023 -0.1954 0.0888 -0.0640 0.0000 -0.3775
5 Cl :dxy 0.1063 1.5710 0.3533 -0.1584 -0.3428 -0.0000 -2.4469
6 Cl :dxy 0.9729 0.9831 0.2481 -0.1960 -0.0750 0.0000 -0.6151
7 Cl :fxyz 0.0002 0.0222 -0.0997 -0.0061 -0.0608 0.0000 0.0501
8 Cl :fxyz -0.0065 -0.1853 0.9840 0.3645 0.0233 -0.0000 -0.0199
9 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 -0.2887 0.4406
10 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 0.2887 0.4406
11 Cl :g500 -0.0142 -0.2919 -0.0714 0.0657 0.7004 0.0000 0.3310
Orbital 8 9 10
1 H :dxy -0.0025 0.0217 -1.2295
2 H :dxy -0.0953 0.0340 0.6216
3 H :fxyz 0.0520 0.9998 0.0282
4 Cl :dxy 0.0179 0.0228 0.0125
5 Cl :dxy 0.0662 -0.0539 -0.0583
6 Cl :dxy 0.0310 -0.0491 -0.0578
7 Cl :fxyz 1.2613 -0.1155 -0.0485
8 Cl :fxyz -0.7049 0.1528 0.0844
9 Cl :g500 -0.0183 0.0236 0.0157
10 Cl :g500 -0.0183 0.0236 0.0157
11 Cl :g500 0.0168 -0.0893 -0.0230
Total CPU time used in SIRIUS : 1.83 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 19:39:00 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.3910970567756635
Iter. 1: Coupled cluster CC2 energy : -460.3910497220451248
Iter. 2: Coupled cluster CC2 energy : -460.3929412613501881
Iter. 3: Coupled cluster CC2 energy : -460.3932009149924056
Iter. 4: Coupled cluster CC2 energy : -460.3931571286975100
Iter. 5: Coupled cluster CC2 energy : -460.3931540784295748
Iter. 6: Coupled cluster CC2 energy : -460.3931575954037498
Iter. 7: Coupled cluster CC2 energy : -460.3931577210998398
Iter. 8: Coupled cluster CC2 energy : -460.3931575906065632
Iter. 9: Coupled cluster CC2 energy : -460.3931576028720656
Iter. 10: Coupled cluster CC2 energy : -460.3931576000263703
CC2 energy converged to within 0.10D-07 is -460.393157600026
Final 2-norm of the CC vector function: 2.35595906D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0290905370
Total MP2 energy: -460.3910970568
Total CC2 energy: -460.3931576000
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.174
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228107362 8.7841269695
2 0.4924816877 13.4011084203
3 0.5135572108 13.9746025778
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.070346863839973
@@ 1 2 -459.900675912330826
@@ 1 3 -459.879600389191808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7094 %
Double Excitation Contribution : 3.2906 %
||T1||/||T2|| : 5.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.947870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.070412 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4367 %
Double Excitation Contribution : 3.5633 %
||T1||/||T2|| : 5.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.672779 |
| 3 3 | 1 2 | 285 | | -0.672772 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.060240 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.060234 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047017 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1769 %
Double Excitation Contribution : 3.8231 %
||T1||/||T2|| : 5.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | 0.776552 |
| 1 1 | 3 5 | 175 | | 0.320409 |
| 2 2 | 1 2 | 239 | | -0.294064 |
| 3 3 | 1 2 | 285 | | -0.294068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.045321 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054822 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044892 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.044894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039106
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.174
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1519650359 4.1351789786
2 0.4604971440 12.5307647139
3 0.4792551435 13.0411958443
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.241192564116204
@@ 1 2 -459.932660455993528
@@ 1 3 -459.913902456529343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5175 %
Double Excitation Contribution (+/-): 0.1276 % / 0.3549 %
||T1||/||T2|| : 14.3615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.952809 |
| 1 1 | 2 5 | 174 | | 0.234246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9496 %
Double Excitation Contribution (+/-): 0.4029 % / 0.6474 %
||T1||/||T2|| : 9.7059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.664075 |
| 3 3 | 1 2 | 285 | | 0.664078 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.021925 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029512 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.021925 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.029513 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7792 %
Double Excitation Contribution (+/-): 0.3661 % / 0.8547 %
||T1||/||T2|| : 8.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670036 |
| 3 3 | 1 2 | 285 | | -0.670036 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.023953 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029442 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.023958 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029448 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022098
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1520190454 4.1366486507
2 0.4224149251 11.4944948223
3 0.4591962973 12.4953668726
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.241138554659187
@@ 2 2 -459.970742674947928
@@ 2 3 -459.933961302763123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4743 %
Double Excitation Contribution : 5.5257 %
||T1||/||T2|| : 4.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.951493 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149475 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.057603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194396
Printed all double excitations greater than 0.047014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9579 %
Double Excitation Contribution : 5.0421 %
||T1||/||T2|| : 4.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.920184 |
| 1 2 | 3 2 | 161 | | 0.249354 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056415 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120670 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.078994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2376 %
Double Excitation Contribution : 4.7624 %
||T1||/||T2|| : 4.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.214709 |
| 1 2 | 3 2 | 161 | | 0.941379 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.084565 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.072980 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071725 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.056483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043646
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1353230569 3.6823276938
2 0.4081649641 11.1067336587
3 0.4512019293 12.2778290534
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.257834543126307
@@ 2 2 -459.984992635942262
@@ 2 3 -459.941955670763718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6668 %
Double Excitation Contribution (+/-): 0.2276 % / 1.1056 %
||T1||/||T2|| : 8.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.967071 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.062266 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.027084 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5497 %
Double Excitation Contribution (+/-): 0.4481 % / 1.0021 %
||T1||/||T2|| : 8.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.889068 |
| 1 2 | 3 2 | 161 | | 0.364700 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.026253 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.044604 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053772 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.026353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2488 %
Double Excitation Contribution (+/-): 0.5738 % / 1.1774 %
||T1||/||T2|| : 7.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.319107 |
| 1 2 | 3 2 | 161 | | 0.916267 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.035270 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.042491 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031579 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.040132 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.041272 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.027338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026466
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1520190454 4.1366486507
2 0.4224149251 11.4944948223
3 0.4591962973 12.4953668726
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.241138554659187
@@ 3 2 -459.970742674947928
@@ 3 3 -459.933961302763180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4743 %
Double Excitation Contribution : 5.5257 %
||T1||/||T2|| : 4.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.951493 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149475 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.057603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194396
Printed all double excitations greater than 0.047014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9579 %
Double Excitation Contribution : 5.0421 %
||T1||/||T2|| : 4.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.920184 |
| 1 3 | 3 2 | 183 | | 0.249354 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056415 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.078994 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2376 %
Double Excitation Contribution : 4.7624 %
||T1||/||T2|| : 4.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.214709 |
| 1 3 | 3 2 | 183 | | 0.941379 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.084565 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071725 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.056483 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.072980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043646
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1353230569 3.6823276938
2 0.4081649641 11.1067336587
3 0.4512019293 12.2778290534
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.257834543126364
@@ 3 2 -459.984992635942262
@@ 3 3 -459.941955670763775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6668 %
Double Excitation Contribution (+/-): 0.2276 % / 1.1056 %
||T1||/||T2|| : 8.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.967071 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025672 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.062266 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.027084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5497 %
Double Excitation Contribution (+/-): 0.4481 % / 1.0021 %
||T1||/||T2|| : 8.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.889068 |
| 1 3 | 3 2 | 183 | | 0.364700 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.026253 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.026353 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.044604 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2488 %
Double Excitation Contribution (+/-): 0.5738 % / 1.1774 %
||T1||/||T2|| : 7.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.319107 |
| 1 3 | 3 2 | 183 | | 0.916267 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.035270 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.042491 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.040132 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.041272 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.027338 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026466
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4924816820 13.4011082662
2 0.4945725490 13.4580036515
3 0.5489341369 14.9372577041
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.900675917992942
@@ 4 2 -459.898585050991585
@@ 4 3 -459.844223463166202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9441 %
Double Excitation Contribution : 4.0559 %
||T1||/||T2|| : 4.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671067 |
| 3 2 | 1 2 | 79 | | 0.671044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060078 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050268 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.043532 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.060081 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043532 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195902
Printed all double excitations greater than 0.040278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0654 %
Double Excitation Contribution : 3.9346 %
||T1||/||T2|| : 4.9412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.664330 |
| 3 2 | 1 2 | 79 | | 0.664333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060114 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041101 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041100 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.060113 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041100 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4241 %
Double Excitation Contribution : 3.5759 %
||T1||/||T2|| : 5.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.655267 |
| 3 2 | 2 2 | 80 | | -0.655343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.051417 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.051410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037820
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4792557974 13.0412136389
2 0.4961371638 13.5005789850
3 0.5285796441 14.3833837814
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.913901802590772
@@ 4 2 -459.897020436224693
@@ 4 3 -459.864577955917696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7793 %
Double Excitation Contribution (+/-): 0.3661 % / 0.8547 %
||T1||/||T2|| : 8.9954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.670035 |
| 3 2 | 1 2 | 79 | | 0.670040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.023955 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029444 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.023956 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6223 %
Double Excitation Contribution (+/-): 0.3912 % / 0.9866 %
||T1||/||T2|| : 8.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.675957 |
| 3 2 | 1 2 | 79 | | -0.675957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.024824 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030556 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024364 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.024825 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030558 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9608 %
Double Excitation Contribution (+/-): 0.3041 % / 0.7351 %
||T1||/||T2|| : 9.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.653224 |
| 3 2 | 2 2 | 80 | | 0.653286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.023712 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.023706 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.023714 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.023708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020388
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.3931576000263703
Iter. 1: Coupled cluster CCSD energy : -460.4019135897561341
Iter. 2: Coupled cluster CCSD energy : -460.4091344137893884
Iter. 3: Coupled cluster CCSD energy : -460.4089816414364691
Iter. 4: Coupled cluster CCSD energy : -460.4089935324793714
Iter. 5: Coupled cluster CCSD energy : -460.4090244135920784
Iter. 6: Coupled cluster CCSD energy : -460.4090302471051928
Iter. 7: Coupled cluster CCSD energy : -460.4090288800554731
Iter. 8: Coupled cluster CCSD energy : -460.4090299420936958
Iter. 9: Coupled cluster CCSD energy : -460.4090298354658444
Iter. 10: Coupled cluster CCSD energy : -460.4090297746915326
Iter. 11: Coupled cluster CCSD energy : -460.4090297780100514
CCSD energy converged to within 0.10D-07 is -460.409029778010
Final 2-norm of the CC vector function: 1.17083795D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.3931576000
Total CCSD energy: -460.4090297780
+--------------------------------------------+
! 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: 108415
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 0.3205965139 8.7238749162
2 0.4908453518 13.3565814543
3 0.5088664084 13.8469593503
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.088433264104879
@@ 1 2 -459.918184426252765
@@ 1 3 -459.900163369619520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5984 %
Double Excitation Contribution : 6.4016 %
||T1||/||T2|| : 3.8238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.926534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.147059 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.069893 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.061673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.193493
Printed all double excitations greater than 0.050603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3259 %
Double Excitation Contribution : 4.6741 %
||T1||/||T2|| : 4.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670236 |
| 3 3 | 1 2 | 285 | | -0.670236 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065192 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065192 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049331 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.049331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1011 %
Double Excitation Contribution : 9.8989 %
||T1||/||T2|| : 3.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | 0.799401 |
| 1 1 | 3 5 | 175 | | 0.294967 |
| 2 2 | 1 2 | 239 | | -0.199007 |
| 3 3 | 1 2 | 285 | | -0.199007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.159182 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.129259 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.099791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062925
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.1522816552 4.1437946288
2 0.4594141960 12.5012961976
3 0.4780894898 13.0094767943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.256748122771796
@@ 1 2 -459.949615582057788
@@ 1 3 -459.930940288188822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3722 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4959 %
||T1||/||T2|| : 12.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.951648 |
| 1 1 | 2 5 | 174 | | 0.235898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016049 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015919 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.015857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7965 %
Double Excitation Contribution (+/-): 0.3492 % / 0.8543 %
||T1||/||T2|| : 9.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.661843 |
| 3 3 | 1 2 | 285 | | 0.661843 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033694 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033694 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6248 %
Double Excitation Contribution (+/-): 0.2654 % / 1.1098 %
||T1||/||T2|| : 8.4686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670628 |
| 3 3 | 1 2 | 285 | | -0.670628 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033865 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.033865 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.1442899873 3.9263302825
2 0.4229960182 11.5103071709
3 0.4625323294 12.5861449245
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.264739790693341
@@ 2 2 -459.986033759796442
@@ 2 3 -459.946497448622949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1624 %
Double Excitation Contribution : 10.8376 %
||T1||/||T2|| : 2.8683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.242692 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.083741 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.067126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.188852
Printed all double excitations greater than 0.065841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5174 %
Double Excitation Contribution : 6.4826 %
||T1||/||T2|| : 3.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.877038 |
| 1 2 | 3 2 | 161 | | 0.341682 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.064146 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.052732 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.125262 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.073075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5245 %
Double Excitation Contribution : 5.4755 %
||T1||/||T2|| : 4.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.290768 |
| 1 2 | 3 2 | 161 | | 0.908024 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.081044 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.070040 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.084870 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.049498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046799
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307126421 3.5568719255
2 0.4072038287 11.0805798338
3 0.4553700358 12.3912490031
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.278317135900750
@@ 2 2 -460.001825949335853
@@ 2 3 -459.953659742164348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5338 %
Double Excitation Contribution (+/-): 0.1523 % / 2.3139 %
||T1||/||T2|| : 6.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958902 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.108721 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.042158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0918 %
Double Excitation Contribution (+/-): 0.3411 % / 1.5671 %
||T1||/||T2|| : 7.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.851678 |
| 1 2 | 3 2 | 161 | | 0.432610 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.049503 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034747 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.062834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2992 %
Double Excitation Contribution (+/-): 0.3717 % / 1.3291 %
||T1||/||T2|| : 7.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.369852 |
| 1 2 | 3 2 | 161 | | 0.883603 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040767 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.030400 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.032105 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.047744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026083
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.1442899873 3.9263302825
2 0.4229960182 11.5103071709
3 0.4625323294 12.5861449245
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.264739790693568
@@ 3 2 -459.986033759796726
@@ 3 3 -459.946497448623177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1624 %
Double Excitation Contribution : 10.8376 %
||T1||/||T2|| : 2.8683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.921239 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.242692 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.083741 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.067126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.188852
Printed all double excitations greater than 0.065841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5174 %
Double Excitation Contribution : 6.4826 %
||T1||/||T2|| : 3.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.877038 |
| 1 3 | 3 2 | 183 | | 0.341682 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.073075 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.064146 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.052732 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.125262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5245 %
Double Excitation Contribution : 5.4755 %
||T1||/||T2|| : 4.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.290768 |
| 1 3 | 3 2 | 183 | | 0.908024 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.081044 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.084870 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.049498 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.070040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046799
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307126421 3.5568719255
2 0.4072038287 11.0805798338
3 0.4553700358 12.3912490031
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.278317135901034
@@ 3 2 -460.001825949336137
@@ 3 3 -459.953659742164575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5338 %
Double Excitation Contribution (+/-): 0.1523 % / 2.3139 %
||T1||/||T2|| : 6.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958902 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.108721 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.042158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0918 %
Double Excitation Contribution (+/-): 0.3411 % / 1.5671 %
||T1||/||T2|| : 7.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.851678 |
| 1 3 | 3 2 | 183 | | 0.432610 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.049503 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034747 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.062834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2992 %
Double Excitation Contribution (+/-): 0.3717 % / 1.3291 %
||T1||/||T2|| : 7.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.369852 |
| 1 3 | 3 2 | 183 | | 0.883603 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040767 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.032105 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.047744 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.030400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026083
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.4908453205 13.3565806036
2 0.4927415671 13.4081800992
3 0.5456443481 14.8477379974
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.918184457518691
@@ 4 2 -459.916288210887956
@@ 4 3 -459.863385429938774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7945 %
Double Excitation Contribution : 5.2055 %
||T1||/||T2|| : 4.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.668365 |
| 3 2 | 1 2 | 79 | | 0.668366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065009 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.054432 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065009 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.054432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9528 %
Double Excitation Contribution : 5.0472 %
||T1||/||T2|| : 4.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.661802 |
| 3 2 | 1 2 | 79 | | 0.661802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065231 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1938 %
Double Excitation Contribution : 4.8062 %
||T1||/||T2|| : 4.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.648870 |
| 3 2 | 2 2 | 80 | | -0.648886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.046455 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.046453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.4780904850 13.0095038736
2 0.4941769459 13.4472387428
3 0.5258598473 14.3093743466
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.930939293042115
@@ 4 2 -459.914852832102440
@@ 4 3 -459.883169930668373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6249 %
Double Excitation Contribution (+/-): 0.2653 % / 1.1097 %
||T1||/||T2|| : 8.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.670641 |
| 3 2 | 1 2 | 79 | | 0.670641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033866 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4440 %
Double Excitation Contribution (+/-): 0.2715 % / 1.2846 %
||T1||/||T2|| : 7.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.677944 |
| 3 2 | 1 2 | 79 | | -0.677943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033906 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026291 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033906 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6950 %
Double Excitation Contribution (+/-): 0.2076 % / 1.0974 %
||T1||/||T2|| : 8.6965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.650632 |
| 3 2 | 2 2 | 80 | | 0.650633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005018 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | -0.005846 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004802 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005018 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | 0.005846 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004802 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004654 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005364 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009718 |
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006597 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005895 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016355 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007949 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005774 |
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.007239 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.018531 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004657 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007485 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.015555 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005895 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016355 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005774 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007949 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007485 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004654 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005364 |
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.007239 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.018531 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.015555 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004657 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009718 |
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006597 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | 0.004676 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005058 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.019513 |
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.006424 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | -0.004676 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005850 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005381 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.019513 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006308 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005850 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005381 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005430 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005430 |
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.006424 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005058 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | -0.005424 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017757 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.022633 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005307 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008567 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006076 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008783 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.006185 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004995 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004773 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.014182 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006902 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017389 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008213 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005511 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005674 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005869 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005709 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007323 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006279 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006145 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010828 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005782 |
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005650 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011276 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006781 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007684 |
| 2 1 3 1 | 21 39 2 4 | 145 168 | (-) 74423 | 0.004768 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | -0.005424 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005869 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006902 |
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005650 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017757 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.022633 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005307 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008567 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006076 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008783 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.006185 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004995 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008213 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005511 |
| 4 3 1 3 | 8 4 1 1 | 8 265 | (-) 88545 | -0.004768 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004773 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.014182 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005709 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011276 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005674 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007323 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006279 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006145 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010828 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005782 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006781 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007684 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.004569
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4090297780100514
Iter. 1: Coupled cluster CC3 energy : -460.4218393375446681
Iter. 2: Coupled cluster CC3 energy : -460.4222721818870241
Iter. 3: Coupled cluster CC3 energy : -460.4227555738282263
Iter. 4: Coupled cluster CC3 energy : -460.4228015386026414
Iter. 5: Coupled cluster CC3 energy : -460.4227883948966564
Iter. 6: Coupled cluster CC3 energy : -460.4227893155149900
Iter. 7: Coupled cluster CC3 energy : -460.4227903666263728
Iter. 8: Coupled cluster CC3 energy : -460.4227899860125035
Iter. 9: Coupled cluster CC3 energy : -460.4227899164578162
Iter. 10: Coupled cluster CC3 energy : -460.4227898898967055
Iter. 11: Coupled cluster CC3 energy : -460.4227898847715323
CC3 energy converged to within 0.10D-07 is -460.422789884772
Final 2-norm of the CC vector function: 4.14352581D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.4090297780
Total CC3 energy: -460.4227898848
+--------------------------------------------+
! 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: 108415
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= 0.508866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138723556 8.5409012609
2 0.4867635820 13.2455108506
3 0.4879798025 13.2786058920
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.108917529181326
@@ 1 2 -459.936026302721757
@@ 1 3 -459.934810082289175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7709 %
Double Excitation Contribution : 8.2291 %
||T1||/||T2|| : 3.3395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180645 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085184 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.191594
Printed all double excitations greater than 0.057373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5795 %
Double Excitation Contribution : 51.4205 %
||T1||/||T2|| : 0.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.360340 |
| 1 1 | 1 5 | 173 | | -0.207339 |
| 1 1 | 2 5 | 174 | | 0.479145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.420480 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224361 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.266014 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.266014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8781
Printed all single excitations greater than 0.139398
Printed all double excitations greater than 0.143416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0109 %
Double Excitation Contribution : 6.9891 %
||T1||/||T2|| : 3.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.662469 |
| 3 3 | 1 2 | 285 | | -0.662469 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.084967 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.084967 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057059 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.192884
Printed all double excitations greater than 0.052874
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= 0.487980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313976 8.543728
2 0.487270 13.259289
3 0.488018 13.279638
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.934772148987918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7851 %
Double Excitation Contribution : 8.2149 %
||T1||/||T2|| : 3.3426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180412 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085078 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1215 %
Double Excitation Contribution : 50.8785 %
||T1||/||T2|| : 0.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.359223 |
| 1 1 | 1 5 | 173 | | -0.207198 |
| 1 1 | 2 5 | 174 | | 0.484838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.419218 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224731 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.262799 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.262799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8783
Printed all single excitations greater than 0.140174
Printed all double excitations greater than 0.142658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1453 %
Double Excitation Contribution : 6.8547 %
||T1||/||T2|| : 3.6863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.662821 |
| 3 3 | 1 2 | 285 | | -0.662821 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.084877 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.084877 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.056946 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193024
Printed all double excitations greater than 0.052363
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= 0.487270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313979 8.543810
2 0.487284 13.259666
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.935506094224479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7853 %
Double Excitation Contribution : 8.2147 %
||T1||/||T2|| : 3.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180408 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085077 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1232 %
Double Excitation Contribution : 50.8768 %
||T1||/||T2|| : 0.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 130 | | -0.359240 |
| 1 1 | 1 5 | 173 | | -0.207188 |
| 1 1 | 2 5 | 174 | | 0.484842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.419233 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224730 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.262777 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.262777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8783
Printed all single excitations greater than 0.140176
Printed all double excitations greater than 0.142656
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314778 8.565551
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314775 8.565474
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.108014485372337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8998 %
Double Excitation Contribution : 8.1002 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.178440 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.084200 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.478089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1547248402 4.2102770745
2 0.4581359897 12.4665144372
3 0.4761209220 12.9559093397
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.268065044535149
@@ 1 2 -459.964653895031972
@@ 1 3 -459.946668962742592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2671 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5768 %
||T1||/||T2|| : 11.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.951703 |
| 1 1 | 2 5 | 174 | | 0.234802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018320 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017734 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3410 %
Double Excitation Contribution (+/-): 0.4947 % / 1.1643 %
||T1||/||T2|| : 7.6992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.659867 |
| 3 3 | 1 2 | 285 | | 0.659867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043310 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043310 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0924 %
Double Excitation Contribution (+/-): 0.3750 % / 1.5326 %
||T1||/||T2|| : 7.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668647 |
| 3 3 | 1 2 | 285 | | -0.668647 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.044387 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.044387 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.041946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027623
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154725 4.210276
2 0.458131 12.466387
3 0.476116 12.955772
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.946674018808721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2671 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5768 %
||T1||/||T2|| : 11.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.951703 |
| 1 1 | 2 5 | 174 | | 0.234802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018320 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017734 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3410 %
Double Excitation Contribution (+/-): 0.4947 % / 1.1643 %
||T1||/||T2|| : 7.6992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.659867 |
| 3 3 | 1 2 | 285 | | 0.659867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043310 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043310 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0924 %
Double Excitation Contribution (+/-): 0.3750 % / 1.5326 %
||T1||/||T2|| : 7.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668647 |
| 3 3 | 1 2 | 285 | | -0.668647 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.044387 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.044387 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.041946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027623
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154738 4.210636
2 0.458137 12.466542
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.964652868871667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2677 %
Double Excitation Contribution (+/-): 0.1559 % / 0.5763 %
||T1||/||T2|| : 11.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.951706 |
| 1 1 | 2 5 | 174 | | 0.234812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018302 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017722 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3450 %
Double Excitation Contribution (+/-): 0.4932 % / 1.1618 %
||T1||/||T2|| : 7.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.659874 |
| 3 3 | 1 2 | 285 | | 0.659874 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043236 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043236 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025729
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154946 4.216303
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154946 4.216302
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.267843620834924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2786 %
Double Excitation Contribution (+/-): 0.1531 % / 0.5683 %
||T1||/||T2|| : 11.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.951706 |
| 1 1 | 2 5 | 174 | | 0.234937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018007 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017533 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345630378 3.6616465216
2 0.4182703319 11.3817147057
3 0.4583466212 12.4722460107
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.288226846987754
@@ 2 2 -460.004519552843533
@@ 2 3 -459.964443263576243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1758 %
Double Excitation Contribution : 14.8242 %
||T1||/||T2|| : 2.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.899100 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.298045 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184581
Printed all double excitations greater than 0.077004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2995 %
Double Excitation Contribution : 9.7005 %
||T1||/||T2|| : 3.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.868411 |
| 1 2 | 3 2 | 161 | | 0.304148 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.102491 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.171783 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190052
Printed all double excitations greater than 0.062291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3497 %
Double Excitation Contribution : 7.6503 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.248917 |
| 1 2 | 3 2 | 161 | | 0.912522 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.109779 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084170 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.110056 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192198
Printed all double excitations greater than 0.055318
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134585 3.662231
2 0.418276 11.381880
3 0.458353 12.472409
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.964437287510236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1767 %
Double Excitation Contribution : 14.8233 %
||T1||/||T2|| : 2.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.899111 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.298031 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184582
Printed all double excitations greater than 0.077002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3048 %
Double Excitation Contribution : 9.6952 %
||T1||/||T2|| : 3.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.868434 |
| 1 2 | 3 2 | 161 | | 0.304204 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.102504 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.171701 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190058
Printed all double excitations greater than 0.062274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3550 %
Double Excitation Contribution : 7.6450 %
||T1||/||T2|| : 3.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.248957 |
| 1 2 | 3 2 | 161 | | 0.912541 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.109722 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084136 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.109993 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192203
Printed all double excitations greater than 0.055299
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134800 3.668107
2 0.418342 11.383666
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.004447854904072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2634 %
Double Excitation Contribution : 14.7366 %
||T1||/||T2|| : 2.4054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.899607 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.296880 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.184676
Printed all double excitations greater than 0.076776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3843 %
Double Excitation Contribution : 9.6157 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.868829 |
| 1 2 | 3 2 | 161 | | 0.304638 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.101692 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.062234 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.170547 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.190141
Printed all double excitations greater than 0.062018
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136172 3.705418
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136166 3.705268
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.286623796167589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7343 %
Double Excitation Contribution : 14.2657 %
||T1||/||T2|| : 2.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.902308 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.290583 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094657 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.075994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.185186
Printed all double excitations greater than 0.075540
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.455370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1238040073 3.3688784088
2 0.4024607315 10.9515135930
3 0.4515983315 12.2886157074
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.298985877491020
@@ 2 2 -460.020329153319722
@@ 2 3 -459.971191553259303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5686 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2429 %
||T1||/||T2|| : 5.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.953145 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.136205 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0248 %
Double Excitation Contribution (+/-): 0.6248 % / 3.3504 %
||T1||/||T2|| : 4.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.846002 |
| 1 2 | 3 2 | 161 | | 0.408630 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110525 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055978 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4297 %
Double Excitation Contribution (+/-): 0.6194 % / 1.9509 %
||T1||/||T2|| : 6.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.354337 |
| 1 2 | 3 2 | 161 | | 0.890498 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.032719 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.054431 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.036804 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.046373 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.062590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032064
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123805 3.368908
2 0.402451 10.951239
3 0.451581 12.288139
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.971209077159415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5687 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2428 %
||T1||/||T2|| : 5.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.953149 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.136203 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0245 %
Double Excitation Contribution (+/-): 0.6249 % / 3.3506 %
||T1||/||T2|| : 4.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.846063 |
| 1 2 | 3 2 | 161 | | 0.408497 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110525 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055985 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4299 %
Double Excitation Contribution (+/-): 0.6193 % / 1.9507 %
||T1||/||T2|| : 6.1571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.354174 |
| 1 2 | 3 2 | 161 | | 0.890576 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.032720 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.054429 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.036807 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.046361 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.062573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032063
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124022 3.374808
2 0.402588 10.954982
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124022 3.374807
2 0.402589 10.954991
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.020201358406212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5961 %
Double Excitation Contribution (+/-): 0.1874 % / 3.2165 %
||T1||/||T2|| : 5.3271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.953331 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.135461 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1226 %
Double Excitation Contribution (+/-): 0.6119 % / 3.2655 %
||T1||/||T2|| : 4.9790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.846699 |
| 1 2 | 3 2 | 161 | | 0.408911 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.108030 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055117 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039382
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125065 3.403185
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125064 3.403170
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.297725675267088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7152 %
Double Excitation Contribution (+/-): 0.1823 % / 3.1025 %
||T1||/||T2|| : 5.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.954111 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.132233 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345630378 3.6616465216
2 0.4182703319 11.3817147057
3 0.4583466212 12.4722460107
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.288226846988096
@@ 3 2 -460.004519552843647
@@ 3 3 -459.964443263576527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1758 %
Double Excitation Contribution : 14.8242 %
||T1||/||T2|| : 2.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.899100 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.298045 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184581
Printed all double excitations greater than 0.077004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2995 %
Double Excitation Contribution : 9.7005 %
||T1||/||T2|| : 3.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.868411 |
| 1 3 | 3 2 | 183 | | 0.304148 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087901 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.102491 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.171783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190052
Printed all double excitations greater than 0.062291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3497 %
Double Excitation Contribution : 7.6503 %
||T1||/||T2|| : 3.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.248917 |
| 1 3 | 3 2 | 183 | | 0.912522 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.109779 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.110056 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062123 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192198
Printed all double excitations greater than 0.055318
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134585 3.662231
2 0.418276 11.381880
3 0.458353 12.472409
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.964437287510634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1767 %
Double Excitation Contribution : 14.8233 %
||T1||/||T2|| : 2.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.899111 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.298031 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184582
Printed all double excitations greater than 0.077002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3048 %
Double Excitation Contribution : 9.6952 %
||T1||/||T2|| : 3.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.868434 |
| 1 3 | 3 2 | 183 | | 0.304204 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087855 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.102504 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.171701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190058
Printed all double excitations greater than 0.062274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3550 %
Double Excitation Contribution : 7.6450 %
||T1||/||T2|| : 3.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.248957 |
| 1 3 | 3 2 | 183 | | 0.912541 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.109722 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.109993 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062093 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192203
Printed all double excitations greater than 0.055299
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134800 3.668107
2 0.418342 11.383666
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.004447854904470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2634 %
Double Excitation Contribution : 14.7366 %
||T1||/||T2|| : 2.4054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.899607 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.296880 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.184676
Printed all double excitations greater than 0.076776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3843 %
Double Excitation Contribution : 9.6157 %
||T1||/||T2|| : 3.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.868829 |
| 1 3 | 3 2 | 183 | | 0.304638 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087494 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.101692 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.062234 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.170547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.190141
Printed all double excitations greater than 0.062018
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136172 3.705418
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136166 3.705268
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.286623796167817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7343 %
Double Excitation Contribution : 14.2657 %
||T1||/||T2|| : 2.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.902308 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.290583 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094657 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.075994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.185186
Printed all double excitations greater than 0.075540
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.455370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1238040073 3.3688784088
2 0.4024607315 10.9515135930
3 0.4515983315 12.2886157073
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.298985877491305
@@ 3 2 -460.020329153319949
@@ 3 3 -459.971191553259587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5686 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2429 %
||T1||/||T2|| : 5.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.953145 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.136205 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0248 %
Double Excitation Contribution (+/-): 0.6248 % / 3.3504 %
||T1||/||T2|| : 4.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.846002 |
| 1 3 | 3 2 | 183 | | 0.408630 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110525 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055978 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4297 %
Double Excitation Contribution (+/-): 0.6194 % / 1.9509 %
||T1||/||T2|| : 6.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.354337 |
| 1 3 | 3 2 | 183 | | 0.890498 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.032719 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.054431 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.046373 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.062590 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.036804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032064
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123805 3.368908
2 0.402451 10.951239
3 0.451581 12.288139
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.971209077159699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5687 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2428 %
||T1||/||T2|| : 5.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.953149 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.136203 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0245 %
Double Excitation Contribution (+/-): 0.6249 % / 3.3506 %
||T1||/||T2|| : 4.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.846063 |
| 1 3 | 3 2 | 183 | | 0.408497 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110525 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055985 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4299 %
Double Excitation Contribution (+/-): 0.6193 % / 1.9507 %
||T1||/||T2|| : 6.1571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.354174 |
| 1 3 | 3 2 | 183 | | 0.890576 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.032720 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.054429 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.046361 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.062573 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.036807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032063
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124022 3.374808
2 0.402588 10.954982
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124022 3.374807
2 0.402589 10.954991
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.020201358406382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5961 %
Double Excitation Contribution (+/-): 0.1874 % / 3.2165 %
||T1||/||T2|| : 5.3271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.953331 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.135461 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1226 %
Double Excitation Contribution (+/-): 0.6119 % / 3.2655 %
||T1||/||T2|| : 4.9790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.846699 |
| 1 3 | 3 2 | 183 | | 0.408911 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.108030 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055117 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039382
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125065 3.403185
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125064 3.403170
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.297725675267372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7152 %
Double Excitation Contribution (+/-): 0.1823 % / 3.1025 %
||T1||/||T2|| : 5.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.954111 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.132233 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.545644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4879080248 13.2766527230
2 0.4899768592 13.3329485704
3 0.4983978376 13.5620950490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.934881859934762
@@ 4 2 -459.932813025544192
@@ 4 3 -459.924392047145886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2123 %
Double Excitation Contribution : 8.7877 %
||T1||/||T2|| : 3.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.656387 |
| 3 2 | 1 2 | 79 | | 0.656387 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.126789 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084344 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060721 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084344 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0633 %
Double Excitation Contribution : 6.9367 %
||T1||/||T2|| : 3.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.653586 |
| 3 2 | 1 2 | 79 | | 0.653586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.086554 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.086554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2786 %
Double Excitation Contribution : 96.7214 %
||T1||/||T2|| : 0.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.068077 |
| 2 3 | 2 2 | 126 | | 0.106114 |
| 3 2 | 1 2 | 79 | | 0.068077 |
| 3 2 | 2 2 | 80 | | 0.106114 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.912810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.036214
Printed all double excitations greater than 0.196694
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.498398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487999 13.279134
2 0.490021 13.334138
3 0.501223 13.638964
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487998 13.279103
2 0.490022 13.334171
3 0.501058 13.634485
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487998 13.279105
2 0.490022 13.334169
3 0.501068 13.634746
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.921722182044050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9200 %
Double Excitation Contribution : 8.0800 %
||T1||/||T2|| : 3.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.658525 |
| 3 2 | 1 2 | 79 | | 0.658525 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.099322 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084374 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060677 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084374 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1149 %
Double Excitation Contribution : 6.8851 %
||T1||/||T2|| : 3.6775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.653788 |
| 3 2 | 1 2 | 79 | | 0.653788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.085928 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.085928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.192992
Printed all double excitations greater than 0.052479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9646 %
Double Excitation Contribution : 97.0354 %
||T1||/||T2|| : 0.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.050855 |
| 2 3 | 2 2 | 126 | | 0.108214 |
| 3 2 | 1 2 | 79 | | 0.050855 |
| 3 2 | 2 2 | 80 | | 0.108214 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.913615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.034436
Printed all double excitations greater than 0.197013
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488012 13.279493
2 0.490028 13.334342
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.932761824595048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0320 %
Double Excitation Contribution : 7.9680 %
||T1||/||T2|| : 3.3985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.658899 |
| 3 2 | 1 2 | 79 | | 0.658898 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.094314 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084386 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060661 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084386 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1219 %
Double Excitation Contribution : 6.8781 %
||T1||/||T2|| : 3.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.653816 |
| 3 2 | 1 2 | 79 | | 0.653816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.085869 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.085869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052452
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488013 13.279514
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.934776712158680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0320 %
Double Excitation Contribution : 7.9680 %
||T1||/||T2|| : 3.3985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.658899 |
| 3 2 | 1 2 | 79 | | 0.658898 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.094314 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084386 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060661 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084386 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056455
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.525860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4494019473 12.2288490519
2 0.4760907290 12.9550877468
3 0.4918880733 13.3849553503
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.973387937501968
@@ 4 2 -459.946699155728879
@@ 4 3 -459.930901811492049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8679 %
Double Excitation Contribution (+/-): 0.2553 % / 97.8768 %
||T1||/||T2|| : 0.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.070600 |
| 2 3 | 2 2 | 126 | | 0.058835 |
| 3 2 | 1 2 | 79 | | 0.070600 |
| 3 2 | 2 2 | 80 | | -0.058835 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.920840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.027334
Printed all double excitations greater than 0.198123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0768 %
Double Excitation Contribution (+/-): 0.3795 % / 1.5437 %
||T1||/||T2|| : 7.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.668524 |
| 3 2 | 1 2 | 79 | | 0.668524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044642 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7835 %
Double Excitation Contribution (+/-): 0.4028 % / 1.8137 %
||T1||/||T2|| : 6.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.673431 |
| 3 2 | 1 2 | 79 | | -0.673431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.045740 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.029875 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.045741 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.029875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029776
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451521 12.286503
2 0.476111 12.955636
3 0.491925 13.385959
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.930864942992855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0274 %
Double Excitation Contribution (+/-): 0.2571 % / 97.7155 %
||T1||/||T2|| : 0.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.075308 |
| 2 3 | 2 2 | 126 | | 0.059587 |
| 3 2 | 1 2 | 79 | | 0.075308 |
| 3 2 | 2 2 | 80 | | -0.059587 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.919444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.028478
Printed all double excitations greater than 0.197962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0880 %
Double Excitation Contribution (+/-): 0.3764 % / 1.5356 %
||T1||/||T2|| : 7.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.668565 |
| 3 2 | 1 2 | 79 | | 0.668565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044442 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7943 %
Double Excitation Contribution (+/-): 0.3994 % / 1.8063 %
||T1||/||T2|| : 6.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.673463 |
| 3 2 | 1 2 | 79 | | -0.673463 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.045511 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.029793 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.045511 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.029793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452476 12.312502
2 0.476117 12.955807
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.946672733452999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1116 %
Double Excitation Contribution (+/-): 0.2579 % / 97.6304 %
||T1||/||T2|| : 0.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.077532 |
| 2 3 | 2 2 | 126 | | 0.060154 |
| 3 2 | 1 2 | 79 | | 0.077532 |
| 3 2 | 2 2 | 80 | | -0.060154 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.918749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.029063
Printed all double excitations greater than 0.197877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0918 %
Double Excitation Contribution (+/-): 0.3754 % / 1.5328 %
||T1||/||T2|| : 7.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.668577 |
| 3 2 | 1 2 | 79 | | 0.668577 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044386 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027627
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453871 12.350460
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453790 12.348257
Converged root to diff. 0.000081 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.968999772251323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2353 %
Double Excitation Contribution (+/-): 0.2589 % / 97.5059 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.080948 |
| 2 3 | 2 2 | 126 | | 0.060660 |
| 3 2 | 1 2 | 79 | | 0.080948 |
| 3 2 | 2 2 | 80 | | -0.060660 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.917771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.029902
Printed all double excitations greater than 0.197752
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0290905370
Total MP2 energy: -460.3910970568
Total CC2 energy: -460.3931576000
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3228107 | 8.78413 | 70848.767 | 96.71 |
| ^1A1 | 2 | 0.4924817 | 13.40111 | 108087.236 | 96.44 |
| ^1A1 | 3 | 0.5135572 | 13.97460 | 112712.778 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1519650 | 4.13518 | 33352.470 | 99.52 |
| ^3A1 | 2 | 0.4604971 | 12.53076 | 101067.440 | 98.95 |
| ^3A1 | 3 | 0.4792551 | 13.04120 | 105184.345 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1520190 | 4.13665 | 33364.324 | 94.47 |
| ^1B1 | 2 | 0.4224149 | 11.49449 | 92709.359 | 94.96 |
| ^1B1 | 3 | 0.4591963 | 12.49537 | 100781.937 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1353231 | 3.68233 | 29699.978 | 98.67 |
| ^3B1 | 2 | 0.4081650 | 11.10673 | 89581.854 | 98.55 |
| ^3B1 | 3 | 0.4512019 | 12.27783 | 99027.376 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1520190 | 4.13665 | 33364.324 | 94.47 |
| ^1B2 | 2 | 0.4224149 | 11.49449 | 92709.359 | 94.96 |
| ^1B2 | 3 | 0.4591963 | 12.49537 | 100781.937 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1353231 | 3.68233 | 29699.978 | 98.67 |
| ^3B2 | 2 | 0.4081650 | 11.10673 | 89581.854 | 98.55 |
| ^3B2 | 3 | 0.4512019 | 12.27783 | 99027.376 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4924817 | 13.40111 | 108087.235 | 95.94 |
| ^1A2 | 2 | 0.4945725 | 13.45800 | 108546.127 | 96.07 |
| ^1A2 | 3 | 0.5489341 | 14.93726 | 120477.116 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4792558 | 13.04121 | 105184.489 | 98.78 |
| ^3A2 | 2 | 0.4961372 | 13.50058 | 108889.520 | 98.62 |
| ^3A2 | 3 | 0.5285796 | 14.38338 | 116009.821 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0703468638
2 ^1A1 -459.9006759123
3 ^1A1 -459.8796003892
1 ^3A1 -460.2411925641
2 ^3A1 -459.9326604560
3 ^3A1 -459.9139024565
1 ^1B1 -460.2411385547
2 ^1B1 -459.9707426749
3 ^1B1 -459.9339613028
1 ^3B1 -460.2578345431
2 ^3B1 -459.9849926359
3 ^3B1 -459.9419556708
1 ^1B2 -460.2411385547
2 ^1B2 -459.9707426749
3 ^1B2 -459.9339613028
1 ^3B2 -460.2578345431
2 ^3B2 -459.9849926359
3 ^3B2 -459.9419556708
1 ^1A2 -459.9006759180
2 ^1A2 -459.8985850510
3 ^1A2 -459.8442234632
1 ^3A2 -459.9139018026
2 ^3A2 -459.8970204362
3 ^3A2 -459.8645779559
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.3931576000
Total CCSD energy: -460.4090297780
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3205965 | 8.72387 | 70362.801 | 93.60 |
| ^1A1 | 2 | 0.4908454 | 13.35658 | 107728.102 | 95.33 |
| ^1A1 | 3 | 0.5088664 | 13.84696 | 111683.266 | 90.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1522817 | 4.14379 | 33421.960 | 99.37 |
| ^3A1 | 2 | 0.4594142 | 12.50130 | 100829.760 | 98.80 |
| ^3A1 | 3 | 0.4780895 | 13.00948 | 104928.514 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1442900 | 3.92633 | 31667.991 | 89.16 |
| ^1B1 | 2 | 0.4229960 | 11.51031 | 92836.894 | 93.52 |
| ^1B1 | 3 | 0.4625323 | 12.58614 | 101514.112 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1307126 | 3.55687 | 28688.109 | 97.53 |
| ^3B1 | 2 | 0.4072038 | 11.08058 | 89370.909 | 98.09 |
| ^3B1 | 3 | 0.4553700 | 12.39125 | 99942.170 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1442900 | 3.92633 | 31667.991 | 89.16 |
| ^1B2 | 2 | 0.4229960 | 11.51031 | 92836.894 | 93.52 |
| ^1B2 | 3 | 0.4625323 | 12.58614 | 101514.112 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1307126 | 3.55687 | 28688.109 | 97.53 |
| ^3B2 | 2 | 0.4072038 | 11.08058 | 89370.909 | 98.09 |
| ^3B2 | 3 | 0.4553700 | 12.39125 | 99942.170 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4908453 | 13.35658 | 107728.095 | 94.79 |
| ^1A2 | 2 | 0.4927416 | 13.40818 | 108144.273 | 94.95 |
| ^1A2 | 3 | 0.5456443 | 14.84774 | 119755.091 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4780905 | 13.00950 | 104928.732 | 98.62 |
| ^3A2 | 2 | 0.4941769 | 13.44724 | 108459.302 | 98.44 |
| ^3A2 | 3 | 0.5258598 | 14.30937 | 115412.895 | 98.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0884332641
2 ^1A1 -459.9181844263
3 ^1A1 -459.9001633696
1 ^3A1 -460.2567481228
2 ^3A1 -459.9496155821
3 ^3A1 -459.9309402882
1 ^1B1 -460.2647397907
2 ^1B1 -459.9860337598
3 ^1B1 -459.9464974486
1 ^3B1 -460.2783171359
2 ^3B1 -460.0018259493
3 ^3B1 -459.9536597422
1 ^1B2 -460.2647397907
2 ^1B2 -459.9860337598
3 ^1B2 -459.9464974486
1 ^3B2 -460.2783171359
2 ^3B2 -460.0018259493
3 ^3B2 -459.9536597422
1 ^1A2 -459.9181844575
2 ^1A2 -459.9162882109
3 ^1A2 -459.8633854299
1 ^3A2 -459.9309392930
2 ^3A2 -459.9148528321
3 ^3A2 -459.8831699307
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.4090297780
Total CC3 energy: -460.4227898848
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3147754 | 8.56547 | 69085.214 | 91.90 |
| ^1A1 | 2 | 0.4872838 | 13.25967 | 106946.429 | 49.12 |
| ^1A1 | 3 | 0.4880177 | 13.27964 | 107107.512 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1549463 | 4.21630 | 34006.774 | 99.28 |
| ^3A1 | 2 | 0.4581370 | 12.46654 | 100549.452 | 98.35 |
| ^3A1 | 3 | 0.4761159 | 12.95577 | 104495.353 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1361661 | 3.70527 | 29885.002 | 85.73 |
| ^1B1 | 2 | 0.4183420 | 11.38367 | 91815.462 | 90.38 |
| ^1B1 | 3 | 0.4583526 | 12.47241 | 100596.766 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1250642 | 3.40317 | 27448.421 | 96.72 |
| ^3B1 | 2 | 0.4025885 | 10.95499 | 88357.968 | 96.12 |
| ^3B1 | 3 | 0.4515808 | 12.28814 | 99110.530 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1361661 | 3.70527 | 29885.002 | 85.73 |
| ^1B2 | 2 | 0.4183420 | 11.38367 | 91815.462 | 90.38 |
| ^1B2 | 3 | 0.4583526 | 12.47241 | 100596.766 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1250642 | 3.40317 | 27448.421 | 96.72 |
| ^3B2 | 2 | 0.4025885 | 10.95499 | 88357.968 | 96.12 |
| ^3B2 | 3 | 0.4515808 | 12.28814 | 99110.530 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4880132 | 13.27951 | 107106.510 | 92.03 |
| ^1A2 | 2 | 0.4900281 | 13.33434 | 107548.727 | 93.12 |
| ^1A2 | 3 | 0.5010677 | 13.63475 | 109971.648 | 2.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4537901 | 12.34826 | 99595.417 | 2.24 |
| ^3A2 | 2 | 0.4761172 | 12.95581 | 104495.635 | 98.09 |
| ^3A2 | 3 | 0.4919249 | 13.38596 | 107965.044 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.1080144854
2 ^1A1 -459.9355060942
3 ^1A1 -459.9347721490
1 ^3A1 -460.2678436208
2 ^3A1 -459.9646528689
3 ^3A1 -459.9466740188
1 ^1B1 -460.2866237962
2 ^1B1 -460.0044478549
3 ^1B1 -459.9644372875
1 ^3B1 -460.2977256753
2 ^3B1 -460.0202013584
3 ^3B1 -459.9712090772
1 ^1B2 -460.2866237962
2 ^1B2 -460.0044478549
3 ^1B2 -459.9644372875
1 ^3B2 -460.2977256753
2 ^3B2 -460.0202013584
3 ^3B2 -459.9712090772
1 ^1A2 -459.9347767122
2 ^1A2 -459.9327618246
3 ^1A2 -459.9217221820
1 ^3A2 -459.9689997723
2 ^3A2 -459.9466727335
3 ^3A2 -459.9308649430
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 100464.129 25173.643
Date and time (Linux) : Thu Jan 23 02:38:34 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 hours 54 minutes 29 seconds
Total wall time used in DALTON: 6 hours 59 minutes 35 seconds
Date and time (Linux) : Thu Jan 23 02:38:34 2020
Host name : nazare095.cluster
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