************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.09804650 Isotope 1 1 : 0.00000000 0.00000000 -3.40195350 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 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 3.360345 0.000000 1.000000 0.000000 IC 3.360345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 150395.00 MHz ( 5.016637 cm-1) @ Nuclear repulsion energy : 4.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.73516293 -4.41034397 -14.71132396 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254775 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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 -104.884251 -10.683411 -8.072280 -2.396790 -0.650071 -0.347397 -0.222224 -0.197849 -0.021874 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.949997320 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004068 @ MULPOP H 0.06; Cl -0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.010239117 2.49D-01 -6.02D-02 5 2 2 0 Virial theorem: -V/T = 1.999959 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.014116291 7.49D-02 -3.88D-03 5 2 2 0 Virial theorem: -V/T = 2.001260 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.014563330 1.60D-02 -4.47D-04 5 2 2 0 Virial theorem: -V/T = 2.000869 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.014615159 4.57D-03 -5.18D-05 5 2 2 0 Virial theorem: -V/T = 2.000892 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.014619612 1.32D-03 -4.45D-06 5 2 2 0 Virial theorem: -V/T = 2.000899 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.014619881 1.16D-04 -2.69D-07 5 2 2 0 Virial theorem: -V/T = 2.000901 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.014619883 2.70D-05 -1.91D-09 5 2 2 0 Virial theorem: -V/T = 2.000901 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.014619883 4.56D-06 -8.50D-11 5 2 2 0 Virial theorem: -V/T = 2.000901 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 10 -460.014619883 8.07D-07 -2.39D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.014619883203 8.07D-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 -104.86349445 -10.58064365 -8.04707937 -1.05825014 -0.51114835 -0.00739092 0.30962467 0.36646338 0.48595972 0.66932818 0.72631363 1.23431670 1.45622843 1.76756299 1.88513755 2.24284173 2.25985791 2.39712107 2.66362400 3.37859015 3.96280206 4.33734278 4.61658485 4.66773518 5.45333491 2 B1 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569 1.73550363 2.25391017 2.37505872 2.41865506 3.56756849 3.88194901 4.36715952 3 B2 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569 1.73550363 2.25391017 2.37505872 2.41865506 3.56756849 3.88194901 4.36715952 4 A2 0.66932818 2.24284173 2.39712107 3.37859015 E(LUMO) : -0.00739092 au (symmetry 1) - E(HOMO) : -0.46439455 au (symmetry 2) ------------------------------------------ gap : 0.45700363 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.014619883203 @ Nuclear repulsion: 4.857142857143 @ Electronic energy: -464.871762740346 @ Final gradient norm: 0.000000806971 Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0001 -0.0001 0.1123 0.5275 0.6865 -0.1044 2 H :s -0.0000 -0.0003 0.0002 -0.0098 0.0079 -0.1615 1.8314 3 H :s -0.0000 -0.0004 -0.0001 -0.0279 -0.0318 0.6314 -1.6768 5 H :pz -0.0000 -0.0003 -0.0000 0.0116 0.0349 -0.0171 0.0009 6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756 7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756 8 H :dzz -0.0000 -0.0001 -0.0001 0.0014 0.0007 0.0067 -0.0791 9 Cl :s 1.0000 0.0006 0.0002 -0.0017 0.0007 0.0054 -0.0078 10 Cl :s -0.0001 -0.9949 0.0040 -0.0143 0.0006 0.0308 -0.0720 11 Cl :s -0.0004 0.0117 -0.0016 0.9472 -0.1474 -0.1258 -0.1096 12 Cl :s 0.0000 -0.0044 -0.0011 0.0056 0.0001 0.0395 0.2185 13 Cl :s 0.0002 0.0022 0.0006 0.0145 -0.0649 -0.4766 -0.3666 14 Cl :pz -0.0000 0.0040 1.0063 -0.0039 -0.0046 -0.1002 0.0199 15 Cl :pz 0.0001 0.0019 0.0243 -0.0201 -0.7442 0.2521 0.2418 16 Cl :pz -0.0000 -0.0002 -0.0083 0.0090 0.0180 0.1449 -0.0289 17 Cl :pz -0.0000 -0.0011 -0.0112 0.0059 0.0253 0.4886 -0.2171 18 Cl :dxx 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288 19 Cl :dyy 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0033 0.0114 0.0163 0.0641 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986 23 Cl :dzz 0.0000 -0.0016 0.0002 0.0041 0.0288 0.0586 0.2352 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037 26 Cl :fzzz -0.0000 -0.0002 -0.0019 0.0001 -0.0019 0.0158 -0.0021 Orbital 8 9 10 11 12 13 14 1 H :s 0.0976 -0.1685 0.0000 -0.0881 -1.1652 0.8217 -5.0060 2 H :s -0.4223 -0.0203 -0.0000 0.8756 0.8427 -0.7043 5.3561 3 H :s 0.6689 1.2168 -0.0000 -0.3430 -0.7157 -0.3649 1.2513 4 H :pz -0.0004 -0.0164 -0.0000 0.0249 0.0899 -0.0291 0.0245 5 H :pz -0.0688 0.1659 0.0000 -0.4875 -1.3584 0.2203 0.0569 6 H :dxx 0.0182 0.0061 -0.0036 -0.0366 -0.0692 0.0448 -0.3098 7 H :dyy 0.0182 0.0061 0.0036 -0.0366 -0.0692 0.0448 -0.3098 8 H :dzz 0.0131 -0.0074 0.0000 -0.0324 -0.0446 0.0559 -0.3672 9 Cl :s 0.0195 0.0338 0.0000 -0.0015 -0.0214 0.2249 0.0043 10 Cl :s 0.0437 0.1903 0.0000 -0.0181 -0.0793 1.8842 0.0255 11 Cl :s 0.3703 0.4833 0.0000 0.0294 0.0630 5.0775 0.0221 12 Cl :s 1.3662 0.7288 -0.0000 0.1803 -0.7528 -2.4929 0.0390 13 Cl :s -5.9439 -3.9336 -0.0000 -0.5781 3.8040 4.0757 -0.2191 14 Cl :pz 0.4034 -1.2496 0.0000 -0.5924 0.3218 -0.4343 -2.5066 15 Cl :pz 1.6137 -4.8577 0.0000 -2.2658 0.8262 -1.3105 -7.8566 16 Cl :pz -0.5641 1.7462 -0.0000 0.8375 -0.4850 0.6793 3.8720 17 Cl :pz -0.9687 3.7461 -0.0000 1.3587 -1.3863 0.5340 3.6905 18 Cl :dxx 0.2194 0.0867 -0.0825 0.0798 -0.1556 -0.4738 0.0116 19 Cl :dyy 0.2194 0.0867 0.0825 0.0798 -0.1556 -0.4738 0.0116 20 Cl :dzz 0.2158 0.1411 -0.0000 -0.0758 -0.0341 -0.4603 -0.0049 21 Cl :dxx 1.0060 0.5389 -0.4462 0.3098 -0.8226 -1.7498 0.0736 22 Cl :dyy 1.0060 0.5389 0.4462 0.3098 -0.8226 -1.7498 0.0736 23 Cl :dzz 1.0076 0.6442 -0.0000 -0.2390 -0.1395 -1.8118 -0.0980 24 Cl :fxxz -0.0619 0.1859 0.0018 0.1013 -0.0673 0.0933 0.4370 25 Cl :fyyz -0.0619 0.1859 -0.0018 0.1013 -0.0673 0.0933 0.4370 26 Cl :fzzz -0.0642 0.1885 -0.0000 0.0877 -0.0368 0.0779 0.4831 Orbital 15 1 H :s -4.4539 2 H :s 5.1456 3 H :s 0.8147 4 H :pz -0.0603 5 H :pz 0.7300 6 H :dxx -0.2899 7 H :dyy -0.2899 8 H :dzz -0.3063 9 Cl :s 0.0422 10 Cl :s 0.3460 11 Cl :s 0.9183 12 Cl :s -0.5181 13 Cl :s 0.9872 14 Cl :pz 3.3622 15 Cl :pz 10.8272 16 Cl :pz -5.1690 17 Cl :pz -4.5576 18 Cl :dxx -0.0465 19 Cl :dyy -0.0465 20 Cl :dzz -0.1382 21 Cl :dxx -0.3255 22 Cl :dyy -0.3255 23 Cl :dzz -0.6722 24 Cl :fxxz -0.5592 25 Cl :fyyz -0.5592 26 Cl :fzzz -0.6248 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032 2 H :px -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501 3 H :dxz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554 4 Cl :px -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074 5 Cl :px -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495 6 Cl :px 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626 7 Cl :px 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932 8 Cl :dxz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169 9 Cl :dxz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899 10 Cl :fxxx 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 11 Cl :fxyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 12 Cl :fxzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850 Orbital 8 9 10 11 12 1 H :px 0.0189 0.0000 0.3850 -1.2219 0.0822 2 H :px 0.1619 0.0000 -0.1050 0.7914 -0.0400 3 H :dxz -0.2304 0.0000 0.9350 0.3314 0.0841 4 Cl :px 0.1899 0.0000 -0.1498 -0.1127 -3.0110 5 Cl :px 0.6351 0.0000 -0.3162 -0.4631 -12.4368 6 Cl :px -0.2856 -0.0000 0.2871 0.1519 3.8072 7 Cl :px -0.3197 -0.0000 0.1331 0.0532 5.0321 8 Cl :dxz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115 9 Cl :dxz 0.1249 0.0000 0.2561 0.2409 0.0151 10 Cl :fxxx 0.1143 -0.2041 0.0395 0.0709 1.0730 11 Cl :fxyy 0.1143 0.6124 0.0395 0.0709 1.0730 12 Cl :fxzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032 2 H :py -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501 3 H :dyz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554 4 Cl :py -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074 5 Cl :py -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495 6 Cl :py 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626 7 Cl :py 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932 8 Cl :dyz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169 9 Cl :dyz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899 10 Cl :fxxy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 11 Cl :fyyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449 12 Cl :fyzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850 Orbital 8 9 10 11 12 1 H :py 0.0189 0.0000 0.3850 -1.2219 0.0822 2 H :py 0.1619 -0.0000 -0.1050 0.7914 -0.0400 3 H :dyz -0.2304 0.0000 0.9350 0.3314 0.0841 4 Cl :py 0.1899 0.0000 -0.1498 -0.1127 -3.0110 5 Cl :py 0.6351 0.0000 -0.3162 -0.4631 -12.4368 6 Cl :py -0.2856 -0.0000 0.2871 0.1519 3.8072 7 Cl :py -0.3197 -0.0000 0.1331 0.0532 5.0321 8 Cl :dyz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115 9 Cl :dyz 0.1249 0.0000 0.2561 0.2409 0.0151 10 Cl :fxxy 0.1143 0.6124 0.0395 0.0709 1.0730 11 Cl :fyyy 0.1143 -0.2041 0.0395 0.0709 1.0730 12 Cl :fyzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0072 0.0336 -0.0627 0.9980 2 Cl :dxy 0.1650 -1.2346 -0.0046 0.0605 3 Cl :dxy 0.8924 0.8685 0.0088 -0.0721 4 Cl :fxyz -0.0036 -0.0005 0.9969 0.0812 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8635 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5806 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0471 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0452 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0452 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2272371550964181 Iter. 1: Coupled cluster CC2 energy : -460.2272014522138193 Iter. 2: Coupled cluster CC2 energy : -460.2285230369017199 Iter. 3: Coupled cluster CC2 energy : -460.2287547528460436 Iter. 4: Coupled cluster CC2 energy : -460.2287519192264540 Iter. 5: Coupled cluster CC2 energy : -460.2287514306522667 Iter. 6: Coupled cluster CC2 energy : -460.2287523750416653 Iter. 7: Coupled cluster CC2 energy : -460.2287524687360474 Iter. 8: Coupled cluster CC2 energy : -460.2287524249674107 Iter. 9: Coupled cluster CC2 energy : -460.2287524238575998 CC2 energy converged to within 0.10D-07 is -460.228752423858 Final 2-norm of the CC vector function: 5.05294682D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0146198832 Total MP2 energy: -460.2272371551 Total CC2 energy: -460.2287524239 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3182413244 8.6597869503 2 0.5799605409 15.7815291046 3 0.6258809182 17.0310861347 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.910511099437656 @@ 1 2 -459.648791882974763 @@ 1 3 -459.602871505660744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8582 % Double Excitation Contribution : 3.1418 % ||T1||/||T2|| : 5.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.963014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.076785 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.055319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9326 % Double Excitation Contribution : 4.0674 % ||T1||/||T2|| : 4.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.888341 | | 1 1 | 3 2 | 24 | | 0.303027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.103602 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.056294 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.048670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5235 % Double Excitation Contribution : 7.4765 % ||T1||/||T2|| : 3.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.522924 | | 1 1 | 2 2 | 23 | | -0.264260 | | 1 1 | 3 2 | 24 | | 0.603208 | | 2 2 | 1 1 | 43 | | -0.278732 | | 3 3 | 1 1 | 53 | | -0.278732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.106372 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.105690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054686 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1324785006 3.6049233787 2 0.5358725649 14.5818342503 3 0.5444300057 14.8146940595 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.096273923281046 @@ 1 2 -459.692879858985521 @@ 1 3 -459.684322418195677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5651 % Double Excitation Contribution (+/-): 0.1113 % / 0.3236 % ||T1||/||T2|| : 15.1303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.969010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.014554 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.013829 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.014861 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.014133 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.014133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.013190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3034 % Double Excitation Contribution (+/-): 0.1722 % / 0.5244 % ||T1||/||T2|| : 11.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.944253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.019686 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.021452 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017544 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.018653 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.018653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2594 % Double Excitation Contribution (+/-): 0.2626 % / 0.4780 % ||T1||/||T2|| : 11.5767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.676780 | | 3 3 | 1 1 | 53 | | -0.676780 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026375 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026375 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017212 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1396727605 3.8006891508 2 0.4814497907 13.1009152330 3 0.5382388549 14.6462242787 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.089079663315943 @@ 2 2 -459.747302633139213 @@ 2 3 -459.690513568909694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3339 % Double Excitation Contribution : 5.6661 % ||T1||/||T2|| : 4.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.959405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.164745 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.055008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194251 Printed all double excitations greater than 0.047607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9361 % Double Excitation Contribution : 6.0639 % ||T1||/||T2|| : 3.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.936628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.166804 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.058816 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.076999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193841 Printed all double excitations greater than 0.049250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0307 % Double Excitation Contribution : 3.9693 % ||T1||/||T2|| : 4.9186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.962735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.042639 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.066420 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.069349 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.061172 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039846 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1224764709 3.3327543066 2 0.4689483109 12.7607326637 3 0.5213137535 14.1856688409 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.106275952947954 @@ 2 2 -459.759804112913741 @@ 2 3 -459.707438670340480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.2089 % / 1.1216 % ||T1||/||T2|| : 8.6116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.977499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.068630 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.026205 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2017 % Double Excitation Contribution (+/-): 0.5738 % / 1.2245 % ||T1||/||T2|| : 7.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.901739 | | 1 2 | 3 1 | 23 | | 0.351523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.059159 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.074438 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.027336 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5078 % Double Excitation Contribution (+/-): 0.4767 % / 1.0154 % ||T1||/||T2|| : 8.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.313483 | | 1 2 | 3 1 | 23 | | 0.929956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.024893 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.041388 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.045273 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026061 | | 1 1 2 1 | 16 10 1 2 | 36 31 | (+) 1386 | -0.025789 | | 1 1 2 1 | 16 10 1 2 | 36 31 | (-) 1386 | 0.031763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1396727605 3.8006891508 2 0.4814497907 13.1009152330 3 0.5382388549 14.6462242787 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.089079663315943 @@ 3 2 -459.747302633139213 @@ 3 3 -459.690513568909694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3339 % Double Excitation Contribution : 5.6661 % ||T1||/||T2|| : 4.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.959405 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.164745 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.055008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194251 Printed all double excitations greater than 0.047607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9361 % Double Excitation Contribution : 6.0639 % ||T1||/||T2|| : 3.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.936628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.058816 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.166804 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.076999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193841 Printed all double excitations greater than 0.049250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0307 % Double Excitation Contribution : 3.9693 % ||T1||/||T2|| : 4.9186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.962735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.061172 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.042639 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.066420 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049607 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.069349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039846 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1224764709 3.3327543066 2 0.4689483109 12.7607326637 3 0.5213137535 14.1856688409 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.106275952947954 @@ 3 2 -459.759804112913741 @@ 3 3 -459.707438670340480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.2089 % / 1.1216 % ||T1||/||T2|| : 8.6116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.977499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025873 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.068630 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.026205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2017 % Double Excitation Contribution (+/-): 0.5738 % / 1.2245 % ||T1||/||T2|| : 7.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.901739 | | 1 3 | 3 1 | 27 | | 0.351523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.027336 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.059159 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.074438 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5078 % Double Excitation Contribution (+/-): 0.4767 % / 1.0154 % ||T1||/||T2|| : 8.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.313483 | | 1 3 | 3 1 | 27 | | 0.929956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | (+) 1634 | -0.025789 | | 3 1 1 1 | 4 16 2 2 | 14 37 | (-) 1634 | 0.031763 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.024893 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.041388 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.045273 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5934230492 16.1478625918 2 0.5951038450 16.1935993711 3 0.6620713141 18.0158769030 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.635329374620540 @@ 4 2 -459.633648578859152 @@ 4 3 -459.566681109734304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7012 % Double Excitation Contribution : 3.2988 % ||T1||/||T2|| : 5.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687725 | | 3 2 | 1 1 | 9 | | 0.687725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044872 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.052654 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038144 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.052654 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038144 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196673 Printed all double excitations greater than 0.036325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8113 % Double Excitation Contribution : 3.1887 % ||T1||/||T2|| : 5.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.684313 | | 3 2 | 1 1 | 9 | | 0.684313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036147 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.052787 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036147 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.052787 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036147 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9265 % Double Excitation Contribution : 3.0735 % ||T1||/||T2|| : 5.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.678643 | | 3 2 | 2 1 | 10 | | -0.678643 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.038295 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.040242 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.040242 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.038295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5733930039 15.6028173315 2 0.5971752693 16.2499656937 3 0.6347221480 17.2716682345 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.655359419993431 @@ 4 2 -459.631577154552815 @@ 4 3 -459.594030275904913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0628 % Double Excitation Contribution (+/-): 0.2716 % / 0.6656 % ||T1||/||T2|| : 10.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.691179 | | 3 2 | 1 1 | 9 | | 0.691179 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.020150 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.025590 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.020150 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.025590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9206 % Double Excitation Contribution (+/-): 0.2871 % / 0.7923 % ||T1||/||T2|| : 9.5732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.693051 | | 3 2 | 1 1 | 9 | | 0.693051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021764 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.021038 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.026745 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.021038 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.026745 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.2427 % / 0.6087 % ||T1||/||T2|| : 10.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678882 | | 3 2 | 2 1 | 10 | | -0.678882 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.020742 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.020742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018454 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2287524238575998 Iter. 1: Coupled cluster CCSD energy : -460.2439092311902868 Iter. 2: Coupled cluster CCSD energy : -460.2514586340641358 Iter. 3: Coupled cluster CCSD energy : -460.2513076897572546 Iter. 4: Coupled cluster CCSD energy : -460.2514377043827380 Iter. 5: Coupled cluster CCSD energy : -460.2514438704058080 Iter. 6: Coupled cluster CCSD energy : -460.2514455832794624 Iter. 7: Coupled cluster CCSD energy : -460.2514460529502003 Iter. 8: Coupled cluster CCSD energy : -460.2514467395300244 Iter. 9: Coupled cluster CCSD energy : -460.2514464823126445 Iter. 10: Coupled cluster CCSD energy : -460.2514464214274881 Iter. 11: Coupled cluster CCSD energy : -460.2514464057387045 Iter. 12: Coupled cluster CCSD energy : -460.2514464164511310 Iter. 13: Coupled cluster CCSD energy : -460.2514464209157836 CCSD energy converged to within 0.10D-07 is -460.251446420916 Final 2-norm of the CC vector function: 5.76053009D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2287524239 Total CCSD energy: -460.2514464209 +--------------------------------------------+ ! 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: 4491 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 0.3160322626 8.5996753195 2 0.5236255809 14.2485768635 3 0.5667770780 15.4227888300 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.935414158346077 @@ 1 2 -459.727820840035804 @@ 1 3 -459.684669342945767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7972 % Double Excitation Contribution : 7.2028 % ||T1||/||T2|| : 3.5893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.938607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.178941 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.062782 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.069535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192663 Printed all double excitations greater than 0.053676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1332 % Double Excitation Contribution : 49.8668 % ||T1||/||T2|| : 1.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.553740 | | 1 1 | 1 2 | 22 | | 0.174161 | | 1 1 | 2 2 | 23 | | -0.292535 | | 1 1 | 6 2 | 27 | | -0.187028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.500956 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.236148 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.176703 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.176703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.141610 Printed all double excitations greater than 0.141233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1651 % Double Excitation Contribution : 18.8349 % ||T1||/||T2|| : 2.0759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.471278 | | 1 1 | 2 2 | 23 | | 0.664690 | | 1 1 | 3 2 | 24 | | 0.279833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.188443 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.089055 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.092139 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.093238 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.103649 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.103649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9079 Printed all single excitations greater than 0.180183 Printed all double excitations greater than 0.086798 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.1346559141 3.6641738153 2 0.5335096013 14.5175347403 3 0.5406842142 14.7127658893 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.116790506792995 @@ 1 2 -459.717936819628164 @@ 1 3 -459.710762206700508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4129 % Double Excitation Contribution (+/-): 0.1173 % / 0.4697 % ||T1||/||T2|| : 13.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.968002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015967 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.015673 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017704 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016735 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9241 % Double Excitation Contribution (+/-): 0.1690 % / 1.9069 % ||T1||/||T2|| : 6.8681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.455945 | | 1 1 | 2 2 | 23 | | 0.757312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.059611 | | 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8866 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6396 % Double Excitation Contribution (+/-): 0.2134 % / 1.1470 % ||T1||/||T2|| : 8.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.279304 | | 1 1 | 2 2 | 23 | | -0.387958 | | 2 2 | 1 1 | 43 | | -0.592204 | | 3 3 | 1 1 | 53 | | -0.592204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.026431 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.028780 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.035604 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.035604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.1301373141 3.5412164527 2 0.4800383783 13.0625087485 3 0.5368471730 14.6083546860 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.121309106865567 @@ 2 2 -459.771408042578912 @@ 2 3 -459.714599247934814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5413 % Double Excitation Contribution : 12.4587 % ||T1||/||T2|| : 2.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.922228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.282516 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187127 Printed all double excitations greater than 0.070594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3088 % Double Excitation Contribution : 13.6912 % ||T1||/||T2|| : 2.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.186181 | | 1 2 | 2 1 | 22 | | 0.862981 | | 1 2 | 3 1 | 23 | | 0.263223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.229117 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081391 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.190062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.185805 Printed all double excitations greater than 0.074003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5982 % Double Excitation Contribution : 5.4018 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.239563 | | 1 2 | 3 1 | 23 | | 0.935608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048851 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.079607 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.077398 | | 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.060168 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046484 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 3 5.21759060D-01 1.14010038D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11735168 2 0.46370545 3 0.52175906 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00114010 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171827387 3.1887045253 2 0.4618560922 12.5677435758 3 0.5066699472 13.7871906011 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.134263682225196 @@ 2 2 -459.789590328670954 @@ 2 3 -459.744776473706850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1713 % Double Excitation Contribution (+/-): 0.1364 % / 2.6923 % ||T1||/||T2|| : 5.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.128259 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.041857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9849 % Double Excitation Contribution (+/-): 0.6905 % / 8.3246 % ||T1||/||T2|| : 3.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.216647 | | 1 2 | 2 1 | 22 | | 0.812355 | | 1 2 | 3 1 | 23 | | 0.418152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.240070 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.062803 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.105406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190772 Printed all double excitations greater than 0.060050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6204 % Double Excitation Contribution (+/-): 0.9606 % / 44.4191 % ||T1||/||T2|| : 1.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.240582 | | 1 2 | 2 1 | 22 | | 0.505204 | | 1 2 | 3 1 | 23 | | 0.278846 | | 1 2 | 6 1 | 26 | | -0.350231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.626452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.147811 Printed all double excitations greater than 0.134729 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.1301373141 3.5412164527 2 0.4800383783 13.0625087485 3 0.5368471730 14.6083546860 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.121309106865567 @@ 3 2 -459.771408042578912 @@ 3 3 -459.714599247934871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5413 % Double Excitation Contribution : 12.4587 % ||T1||/||T2|| : 2.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.922228 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.282516 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187127 Printed all double excitations greater than 0.070594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3088 % Double Excitation Contribution : 13.6912 % ||T1||/||T2|| : 2.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.186181 | | 1 3 | 2 1 | 26 | | 0.862981 | | 1 3 | 3 1 | 27 | | 0.263223 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.229117 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081391 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.190062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.185805 Printed all double excitations greater than 0.074003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5982 % Double Excitation Contribution : 5.4018 % ||T1||/||T2|| : 4.1848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.239563 | | 1 3 | 3 1 | 27 | | 0.935608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.060168 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048851 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.079607 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049395 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.077398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046484 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 3 5.21759060D-01 1.14010038D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11735168 2 0.46370545 3 0.52175906 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00114010 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171830386 3.1887126866 2 0.4618560201 12.5677416131 3 0.5066702037 13.7871975803 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.134263382303175 @@ 3 2 -459.789590400797465 @@ 3 3 -459.744776217226274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1713 % Double Excitation Contribution (+/-): 0.1364 % / 2.6923 % ||T1||/||T2|| : 5.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968523 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.128259 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.041856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9850 % Double Excitation Contribution (+/-): 0.6905 % / 8.3245 % ||T1||/||T2|| : 3.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.216646 | | 1 3 | 2 1 | 26 | | 0.812356 | | 1 3 | 3 1 | 27 | | 0.418153 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.240068 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.062803 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.105406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190772 Printed all double excitations greater than 0.060050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6211 % Double Excitation Contribution (+/-): 0.9606 % / 44.4183 % ||T1||/||T2|| : 1.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.240575 | | 1 3 | 2 1 | 26 | | 0.505233 | | 1 3 | 3 1 | 27 | | 0.278809 | | 1 3 | 6 1 | 30 | | -0.350232 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.626447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.147812 Printed all double excitations greater than 0.134728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.5873176702 15.9817267765 2 0.5897134923 16.0469204124 3 0.5978132076 16.2673248784 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.664128750738030 @@ 4 2 -459.661732928629249 @@ 4 3 -459.653633213293631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0851 % Double Excitation Contribution : 11.9149 % ||T1||/||T2|| : 2.7190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.659657 | | 3 2 | 1 1 | 9 | | 0.659657 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.251109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.187707 Printed all double excitations greater than 0.069036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0734 % Double Excitation Contribution : 4.9266 % ||T1||/||T2|| : 4.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.679669 | | 3 2 | 1 1 | 9 | | 0.679669 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.064048 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.064048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2525 % Double Excitation Contribution : 79.7475 % ||T1||/||T2|| : 0.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.292942 | | 2 3 | 2 1 | 20 | | 0.122557 | | 3 2 | 1 1 | 9 | | 0.292942 | | 3 2 | 2 1 | 10 | | 0.122557 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.825452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.090006 Printed all double excitations greater than 0.178603 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5437654878 14.7966116083 2 0.5700496857 15.5118410176 3 0.5920112408 16.1094453297 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.707680933130234 @@ 4 2 -459.681396735168391 @@ 4 3 -459.659435180127218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6688 % Double Excitation Contribution (+/-): 0.3204 % / 93.0108 % ||T1||/||T2|| : 0.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.165063 | | 2 3 | 2 1 | 20 | | -0.073197 | | 3 2 | 1 1 | 9 | | -0.165063 | | 3 2 | 2 1 | 10 | | 0.073197 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.898158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.051648 Printed all double excitations greater than 0.193216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7611 % Double Excitation Contribution (+/-): 0.2060 % / 1.0329 % ||T1||/||T2|| : 8.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.691679 | | 3 2 | 1 1 | 9 | | 0.691679 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033242 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4366 % Double Excitation Contribution (+/-): 0.2127 % / 1.3507 % ||T1||/||T2|| : 7.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.692257 | | 3 2 | 1 1 | 9 | | 0.692257 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.030066 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.026130 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.034141 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.034141 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.026130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025007 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2514464209157836 Iter. 1: Coupled cluster CC3 energy : -460.2605167266744388 Iter. 2: Coupled cluster CC3 energy : -460.2610207981672374 Iter. 3: Coupled cluster CC3 energy : -460.2614440999853969 Iter. 4: Coupled cluster CC3 energy : -460.2614798915338952 Iter. 5: Coupled cluster CC3 energy : -460.2614756557064766 Iter. 6: Coupled cluster CC3 energy : -460.2614757425343441 Iter. 7: Coupled cluster CC3 energy : -460.2614755986639352 Iter. 8: Coupled cluster CC3 energy : -460.2614752176692150 Iter. 9: Coupled cluster CC3 energy : -460.2614752002779710 Iter. 10: Coupled cluster CC3 energy : -460.2614751952871188 CC3 energy converged to within 0.10D-07 is -460.261475195287 Final 2-norm of the CC vector function: 7.97934216D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2514464209 Total CC3 energy: -460.2614751953 +--------------------------------------------+ ! 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: 4491 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= 0.566777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3087686180 8.4020214968 2 0.4764460355 12.9647561281 3 0.5488800656 14.9357863516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.952706577271385 @@ 1 2 -459.785029159758551 @@ 1 3 -459.712595129638430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0724 % Double Excitation Contribution : 8.9276 % ||T1||/||T2|| : 3.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.931835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.212054 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.074402 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.066829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190864 Printed all double excitations greater than 0.059758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4195 % Double Excitation Contribution : 67.5805 % ||T1||/||T2|| : 0.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.425433 | | 1 1 | 1 2 | 22 | | 0.225031 | | 1 1 | 2 2 | 23 | | -0.199998 | | 1 1 | 6 2 | 27 | | -0.161155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.519342 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.200642 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.335286 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.335286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.113876 Printed all double excitations greater than 0.164415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8539 % Double Excitation Contribution : 48.1461 % ||T1||/||T2|| : 1.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.248748 | | 1 1 | 1 2 | 22 | | -0.163537 | | 1 1 | 2 2 | 23 | | 0.586124 | | 1 1 | 3 2 | 24 | | 0.236138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.160204 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.349873 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.182617 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.297765 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.297765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.144019 Printed all double excitations greater than 0.138775 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= 0.548880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308869 8.404757 2 0.476986 12.979439 3 0.549193 14.944292 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= 0.549193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308868 8.404715 2 0.476978 12.979244 3 0.549189 14.944188 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.712286359856932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0862 % Double Excitation Contribution : 8.9138 % ||T1||/||T2|| : 3.1966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.931892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.211803 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.074326 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5935 % Double Excitation Contribution : 67.4065 % ||T1||/||T2|| : 0.6954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.426727 | | 1 1 | 1 2 | 22 | | 0.224990 | | 1 1 | 2 2 | 23 | | -0.200869 | | 1 1 | 6 2 | 27 | | -0.161610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.519903 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.201316 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.333357 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.333357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.114181 Printed all double excitations greater than 0.164203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4178 % Double Excitation Contribution : 47.5822 % ||T1||/||T2|| : 1.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254034 | | 1 1 | 1 2 | 22 | | -0.161165 | | 1 1 | 2 2 | 23 | | 0.588516 | | 1 1 | 3 2 | 24 | | 0.237333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.161715 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.346074 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.181357 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.294926 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.294926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.144800 Printed all double excitations greater than 0.137960 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= 0.476978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309250 8.415126 2 0.479033 13.035138 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= 0.479033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309241 8.414871 2 0.478981 13.033729 Converged root to diff. 0.000052 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.782494458360304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1368 % Double Excitation Contribution : 8.8632 % ||T1||/||T2|| : 3.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.932073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.210898 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.073989 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.067033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2520 % Double Excitation Contribution : 66.7480 % ||T1||/||T2|| : 0.7058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.431672 | | 1 1 | 1 2 | 22 | | 0.224720 | | 1 1 | 2 2 | 23 | | -0.204130 | | 1 1 | 6 2 | 27 | | -0.163246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.521801 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.203834 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.326123 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.326123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9120 Printed all single excitations greater than 0.115329 Printed all double excitations greater than 0.163399 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310058 8.437096 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310054 8.437010 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.951420769708932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2480 % Double Excitation Contribution : 8.7520 % ||T1||/||T2|| : 3.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.932489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.208846 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.073278 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.067367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059168 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.540684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368232780 3.7231507853 2 0.5272129146 14.3461931805 3 0.5386548319 14.6575435861 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.124651917332812 @@ 1 2 -459.734262280656594 @@ 1 3 -459.722820363434437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.1321 % / 0.5277 % ||T1||/||T2|| : 12.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.968086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018038 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017133 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018956 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018086 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3021 % Double Excitation Contribution (+/-): 0.2240 % / 4.4739 % ||T1||/||T2|| : 4.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.678829 | | 1 1 | 2 2 | 23 | | 0.495228 | | 2 2 | 2 1 | 44 | | 0.217383 | | 3 3 | 2 1 | 54 | | 0.217383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.101781 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.045516 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.052688 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.052688 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.045516 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.052688 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.052688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1352 % Double Excitation Contribution (+/-): 0.2116 % / 1.6531 % ||T1||/||T2|| : 7.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.264988 | | 1 1 | 2 2 | 23 | | -0.665687 | | 2 2 | 1 1 | 43 | | -0.450920 | | 3 3 | 1 1 | 53 | | -0.450920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029798 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.047760 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.040228 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.040228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027311 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= 0.538655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136823 3.723156 2 0.527214 14.346236 3 0.538654 14.657520 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.722821245923342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.1321 % / 0.5277 % ||T1||/||T2|| : 12.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.968086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018038 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017133 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018956 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018086 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3017 % Double Excitation Contribution (+/-): 0.2240 % / 4.4743 % ||T1||/||T2|| : 4.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.678870 | | 1 1 | 2 2 | 23 | | 0.495119 | | 2 2 | 2 1 | 44 | | 0.217384 | | 3 3 | 2 1 | 54 | | 0.217384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.101786 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.045519 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.052691 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.052691 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.045519 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.052691 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.052691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.195245 Printed all double excitations greater than 0.043351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution (+/-): 0.2116 % / 1.6529 % ||T1||/||T2|| : 7.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.264936 | | 1 1 | 2 2 | 23 | | -0.665727 | | 2 2 | 1 1 | 43 | | -0.450907 | | 3 3 | 1 1 | 53 | | -0.450907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029790 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.047759 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.040227 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.040227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 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= 0.527214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136826 3.723213 2 0.527285 14.348149 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.734190398706119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.1321 % / 0.5276 % ||T1||/||T2|| : 12.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.968087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018033 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017132 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018956 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018085 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3185 % Double Excitation Contribution (+/-): 0.2236 % / 4.4579 % ||T1||/||T2|| : 4.5123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.678268 | | 1 1 | 2 2 | 23 | | 0.495664 | | 2 2 | 2 1 | 44 | | 0.217561 | | 3 3 | 2 1 | 54 | | 0.217561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.101588 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.045473 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.052553 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.052553 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.045473 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.052553 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.052553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9088 Printed all single excitations greater than 0.195262 Printed all double excitations greater than 0.043274 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137077 3.730059 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137077 3.730059 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 -460.124398059347072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.1299 % / 0.5197 % ||T1||/||T2|| : 12.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.968076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.017663 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.016923 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018821 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017933 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016119 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.536847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1200849588 3.2676779505 2 0.4664847235 12.6936950394 3 0.4999486982 13.6042961120 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.141390236534335 @@ 2 2 -459.794990471782910 @@ 2 3 -459.761526497086948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5204 % Double Excitation Contribution : 16.4796 % ||T1||/||T2|| : 2.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.899850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.337404 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.090235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182779 Printed all double excitations greater than 0.081190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9617 % Double Excitation Contribution : 41.0383 % ||T1||/||T2|| : 1.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.295438 | | 1 2 | 2 1 | 22 | | 0.671721 | | 1 2 | 3 1 | 23 | | 0.201337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.540680 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.233723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.153573 Printed all double excitations greater than 0.128122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4573 % Double Excitation Contribution : 59.5427 % ||T1||/||T2|| : 0.8243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.164662 | | 1 2 | 2 1 | 22 | | 0.576754 | | 1 2 | 6 1 | 26 | | -0.162647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.716748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.127212 Printed all double excitations greater than 0.154328 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= 0.499949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120303 3.273622 2 0.466875 12.704314 3 0.500672 13.623972 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= 0.500672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120299 3.273515 2 0.466870 12.704168 3 0.500658 13.623595 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.760817288566045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6006 % Double Excitation Contribution : 16.3994 % ||T1||/||T2|| : 2.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.900308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.336358 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.090112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182867 Printed all double excitations greater than 0.080992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8976 % Double Excitation Contribution : 40.1024 % ||T1||/||T2|| : 1.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.292899 | | 1 2 | 2 1 | 22 | | 0.679279 | | 1 2 | 3 1 | 23 | | 0.202932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.532321 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.233561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.154787 Printed all double excitations greater than 0.126653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4584 % Double Excitation Contribution : 60.5416 % ||T1||/||T2|| : 0.8073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.168292 | | 1 2 | 2 1 | 22 | | 0.567151 | | 1 2 | 6 1 | 26 | | -0.163784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.723680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.125632 Printed all double excitations greater than 0.155617 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= 0.466870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120492 3.278764 2 0.467204 12.713265 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= 0.467204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120491 3.278715 2 0.467201 12.713197 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.794273774809085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6716 % Double Excitation Contribution : 16.3284 % ||T1||/||T2|| : 2.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.900711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.335425 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182944 Printed all double excitations greater than 0.080817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7283 % Double Excitation Contribution : 39.2717 % ||T1||/||T2|| : 1.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.290593 | | 1 2 | 2 1 | 22 | | 0.685771 | | 1 2 | 3 1 | 23 | | 0.204905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.524849 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.233351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.155857 Printed all double excitations greater than 0.125334 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122239 3.326294 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122231 3.326088 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.139243703992008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2680 % Double Excitation Contribution : 15.7320 % ||T1||/||T2|| : 2.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.904096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.327565 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.183595 Printed all double excitations greater than 0.079327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.506670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100569654 2.9948023707 2 0.4292438442 11.6803191645 3 0.4755210462 12.9395858880 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.151418229879880 @@ 2 2 -459.832231351079940 @@ 2 3 -459.785954149089036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1964 % Double Excitation Contribution (+/-): 0.1603 % / 3.6434 % ||T1||/||T2|| : 5.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.962872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.155843 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6703 % Double Excitation Contribution (+/-): 1.8880 % / 44.4417 % ||T1||/||T2|| : 1.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.430756 | | 1 2 | 2 1 | 22 | | 0.484280 | | 1 2 | 3 1 | 23 | | 0.271664 | | 1 2 | 6 1 | 26 | | 0.168443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.618582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.146520 Printed all double excitations greater than 0.136132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3067 % Double Excitation Contribution (+/-): 0.2742 % / 7.4191 % ||T1||/||T2|| : 3.4638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.845438 | | 1 2 | 3 1 | 23 | | 0.378173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.230163 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.073265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192153 Printed all double excitations greater than 0.055474 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= 0.475521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110198 2.998634 2 0.429947 11.699440 3 0.475728 12.945214 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= 0.475728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110197 2.998622 2 0.429943 11.699331 3 0.475728 12.945205 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.785747658207868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2144 % Double Excitation Contribution (+/-): 0.1599 % / 3.6258 % ||T1||/||T2|| : 5.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.962983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.155350 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1661 % Double Excitation Contribution (+/-): 1.8761 % / 43.9578 % ||T1||/||T2|| : 1.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.428490 | | 1 2 | 2 1 | 22 | | 0.490471 | | 1 2 | 3 1 | 23 | | 0.273902 | | 1 2 | 6 1 | 26 | | 0.166894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.614867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.147195 Printed all double excitations greater than 0.135401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1291 % Double Excitation Contribution (+/-): 0.2699 % / 7.6010 % ||T1||/||T2|| : 3.4213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.844006 | | 1 2 | 3 1 | 23 | | 0.377898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.234119 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.072010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.191968 Printed all double excitations greater than 0.056110 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= 0.429943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110395 3.004002 2 0.430929 11.726176 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= 0.430929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110393 3.003953 2 0.430916 11.725824 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.830559061124688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2393 % Double Excitation Contribution (+/-): 0.1592 % / 3.6016 % ||T1||/||T2|| : 5.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.963135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.154688 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8899 % Double Excitation Contribution (+/-): 1.8588 % / 43.2513 % ||T1||/||T2|| : 1.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.425219 | | 1 2 | 2 1 | 22 | | 0.499420 | | 1 2 | 3 1 | 23 | | 0.276951 | | 1 2 | 6 1 | 26 | | 0.164593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.609424 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.134345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.148175 Printed all double excitations greater than 0.134328 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111632 3.037672 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111631 3.037645 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 -460.149843809505057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3822 % Double Excitation Contribution (+/-): 0.1555 % / 3.4623 % ||T1||/||T2|| : 5.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.964001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.150809 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.536847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1200849588 3.2676779505 2 0.4664847235 12.6936950394 3 0.4999486982 13.6042961120 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.141390236534335 @@ 3 2 -459.794990471782910 @@ 3 3 -459.761526497086948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5204 % Double Excitation Contribution : 16.4796 % ||T1||/||T2|| : 2.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.899850 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.337404 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.090235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182779 Printed all double excitations greater than 0.081190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9617 % Double Excitation Contribution : 41.0383 % ||T1||/||T2|| : 1.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.295438 | | 1 3 | 2 1 | 26 | | 0.671721 | | 1 3 | 3 1 | 27 | | 0.201337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.540680 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.233723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.153573 Printed all double excitations greater than 0.128122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4573 % Double Excitation Contribution : 59.5427 % ||T1||/||T2|| : 0.8243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.164662 | | 1 3 | 2 1 | 26 | | 0.576754 | | 1 3 | 6 1 | 30 | | -0.162647 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.716748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.127212 Printed all double excitations greater than 0.154328 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= 0.499949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120303 3.273622 2 0.466875 12.704314 3 0.500672 13.623972 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= 0.500672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120299 3.273515 2 0.466870 12.704168 3 0.500658 13.623595 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.760817288566045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6006 % Double Excitation Contribution : 16.3994 % ||T1||/||T2|| : 2.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.900308 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.336358 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.090112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182867 Printed all double excitations greater than 0.080992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8976 % Double Excitation Contribution : 40.1024 % ||T1||/||T2|| : 1.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.292899 | | 1 3 | 2 1 | 26 | | 0.679279 | | 1 3 | 3 1 | 27 | | 0.202932 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.532321 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.233561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.154787 Printed all double excitations greater than 0.126653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4584 % Double Excitation Contribution : 60.5416 % ||T1||/||T2|| : 0.8073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.168292 | | 1 3 | 2 1 | 26 | | 0.567151 | | 1 3 | 6 1 | 30 | | -0.163784 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.723680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.125632 Printed all double excitations greater than 0.155617 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= 0.466870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120492 3.278764 2 0.467204 12.713265 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= 0.467204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120491 3.278715 2 0.467201 12.713197 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.794273774809085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6716 % Double Excitation Contribution : 16.3284 % ||T1||/||T2|| : 2.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.900711 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.335425 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182944 Printed all double excitations greater than 0.080817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7283 % Double Excitation Contribution : 39.2717 % ||T1||/||T2|| : 1.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.290593 | | 1 3 | 2 1 | 26 | | 0.685771 | | 1 3 | 3 1 | 27 | | 0.204905 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.524849 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.233351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.155857 Printed all double excitations greater than 0.125334 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122239 3.326294 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122231 3.326088 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.139243703992008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2680 % Double Excitation Contribution : 15.7320 % ||T1||/||T2|| : 2.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.904096 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.327565 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.183595 Printed all double excitations greater than 0.079327 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.506670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100569644 2.9948023436 2 0.4292438385 11.6803190105 3 0.4755210455 12.9395858701 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.151418230875436 @@ 3 2 -459.832231356740124 @@ 3 3 -459.785954149746601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1964 % Double Excitation Contribution (+/-): 0.1603 % / 3.6434 % ||T1||/||T2|| : 5.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.962872 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.155843 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6703 % Double Excitation Contribution (+/-): 1.8880 % / 44.4417 % ||T1||/||T2|| : 1.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.430756 | | 1 3 | 2 1 | 26 | | 0.484280 | | 1 3 | 3 1 | 27 | | 0.271664 | | 1 3 | 6 1 | 30 | | 0.168443 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.618582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.146520 Printed all double excitations greater than 0.136132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3067 % Double Excitation Contribution (+/-): 0.2742 % / 7.4191 % ||T1||/||T2|| : 3.4638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.845438 | | 1 3 | 3 1 | 27 | | 0.378173 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.230163 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.073265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192153 Printed all double excitations greater than 0.055474 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= 0.475521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110198 2.998634 2 0.429947 11.699440 3 0.475728 12.945214 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= 0.475728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110197 2.998621 2 0.429943 11.699331 3 0.475728 12.945205 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.785747656773538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2144 % Double Excitation Contribution (+/-): 0.1599 % / 3.6258 % ||T1||/||T2|| : 5.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.962983 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.155350 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1661 % Double Excitation Contribution (+/-): 1.8761 % / 43.9578 % ||T1||/||T2|| : 1.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.428490 | | 1 3 | 2 1 | 26 | | 0.490471 | | 1 3 | 3 1 | 27 | | 0.273902 | | 1 3 | 6 1 | 30 | | 0.166894 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.614867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.147195 Printed all double excitations greater than 0.135401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1291 % Double Excitation Contribution (+/-): 0.2699 % / 7.6010 % ||T1||/||T2|| : 3.4213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.844006 | | 1 3 | 3 1 | 27 | | 0.377898 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.234119 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.072009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.191968 Printed all double excitations greater than 0.056110 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= 0.429943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110395 3.004002 2 0.430929 11.726176 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= 0.430929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110393 3.003953 2 0.430916 11.725824 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.830559061077508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2393 % Double Excitation Contribution (+/-): 0.1592 % / 3.6016 % ||T1||/||T2|| : 5.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963135 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.154688 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8899 % Double Excitation Contribution (+/-): 1.8588 % / 43.2513 % ||T1||/||T2|| : 1.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.425219 | | 1 3 | 2 1 | 26 | | 0.499420 | | 1 3 | 3 1 | 27 | | 0.276951 | | 1 3 | 6 1 | 30 | | 0.164593 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.609424 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.134345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.148175 Printed all double excitations greater than 0.134328 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111632 3.037672 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111631 3.037645 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 -460.149843809505910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3822 % Double Excitation Contribution (+/-): 0.1555 % / 3.4623 % ||T1||/||T2|| : 5.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.964001 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.150809 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038041 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.597813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4838719357 13.1668251521 2 0.5866559501 15.9637204561 3 0.5876787342 15.9915518287 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.777603259537159 @@ 4 2 -459.674819245227013 @@ 4 3 -459.673796461072470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3107 % Double Excitation Contribution : 99.6893 % ||T1||/||T2|| : 0.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.026122 | | 2 3 | 2 1 | 20 | | 0.027446 | | 3 2 | 1 1 | 9 | | -0.026122 | | 3 2 | 2 1 | 10 | | 0.027446 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.948418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.011147 Printed all double excitations greater than 0.199689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3836 % Double Excitation Contribution : 6.6164 % ||T1||/||T2|| : 3.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676332 | | 3 2 | 1 1 | 9 | | 0.676332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057764 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082993 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.082993 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7070 % Double Excitation Contribution : 6.2930 % ||T1||/||T2|| : 3.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.674637 | | 3 2 | 1 1 | 9 | | 0.674637 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082033 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.082033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193605 Printed all double excitations greater than 0.050172 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= 0.587679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484514 13.184305 2 0.586666 15.964003 3 0.587687 15.991768 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.673788520903486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3139 % Double Excitation Contribution : 99.6861 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.026367 | | 2 3 | 2 1 | 20 | | 0.027504 | | 3 2 | 1 1 | 9 | | -0.026367 | | 3 2 | 2 1 | 10 | | 0.027504 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.948261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.011206 Printed all double excitations greater than 0.199686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3885 % Double Excitation Contribution : 6.6115 % ||T1||/||T2|| : 3.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676348 | | 3 2 | 1 1 | 9 | | 0.676348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057733 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082942 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.082942 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193275 Printed all double excitations greater than 0.051426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7126 % Double Excitation Contribution : 6.2874 % ||T1||/||T2|| : 3.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.674651 | | 3 2 | 1 1 | 9 | | 0.674651 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.081961 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.081961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193611 Printed all double excitations greater than 0.050149 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= 0.586666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484578 13.186046 2 0.586667 15.964010 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.674808603726206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3142 % Double Excitation Contribution : 99.6858 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.026391 | | 2 3 | 2 1 | 20 | | 0.027501 | | 3 2 | 1 1 | 9 | | -0.026391 | | 3 2 | 2 1 | 10 | | 0.027501 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.948260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.011210 Printed all double excitations greater than 0.199686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3884 % Double Excitation Contribution : 6.6116 % ||T1||/||T2|| : 3.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.676347 | | 3 2 | 1 1 | 9 | | 0.676347 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057733 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082942 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.082942 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193275 Printed all double excitations greater than 0.051426 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490607 13.350093 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490271 13.340963 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490290 13.341475 Converged root to diff. -0.000019 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.771185013481215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3528 % Double Excitation Contribution : 99.6472 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.028790 | | 2 3 | 2 1 | 20 | | 0.028521 | | 3 2 | 1 1 | 9 | | -0.028790 | | 3 2 | 2 1 | 10 | | 0.028521 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.946874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.011880 Printed all double excitations greater than 0.199647 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.592011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4317199369 11.7476970741 2 0.5684960037 15.4695631793 3 0.5900030467 16.0547995900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.829755258387308 @@ 4 2 -459.692979191557413 @@ 4 3 -459.671472148544524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6092 % Double Excitation Contribution (+/-): 0.2313 % / 99.1595 % ||T1||/||T2|| : 0.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.035325 | | 2 3 | 2 1 | 20 | | -0.037978 | | 3 2 | 1 1 | 9 | | -0.035325 | | 3 2 | 2 1 | 10 | | 0.037978 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.946661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.015610 Printed all double excitations greater than 0.199390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3915 % Double Excitation Contribution (+/-): 0.2642 % / 1.3443 % ||T1||/||T2|| : 7.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690775 | | 3 2 | 1 1 | 9 | | 0.690775 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.042250 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.042250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0595 % Double Excitation Contribution (+/-): 0.2948 % / 1.6457 % ||T1||/||T2|| : 7.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.691441 | | 3 2 | 1 1 | 9 | | 0.691441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028151 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.043542 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.043542 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027860 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= 0.590003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431851 11.751258 2 0.568493 15.469479 3 0.590000 16.054712 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.671475358338228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6100 % Double Excitation Contribution (+/-): 0.2314 % / 99.1586 % ||T1||/||T2|| : 0.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.035385 | | 2 3 | 2 1 | 20 | | -0.037974 | | 3 2 | 1 1 | 9 | | -0.035385 | | 3 2 | 2 1 | 10 | | 0.037974 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.946638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.015621 Printed all double excitations greater than 0.199389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3915 % Double Excitation Contribution (+/-): 0.2642 % / 1.3443 % ||T1||/||T2|| : 7.8211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690775 | | 3 2 | 1 1 | 9 | | 0.690775 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.042250 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.042250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0595 % Double Excitation Contribution (+/-): 0.2948 % / 1.6457 % ||T1||/||T2|| : 7.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.691441 | | 3 2 | 1 1 | 9 | | 0.691441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028151 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.043542 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.043542 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027860 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= 0.568493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433238 11.789002 2 0.568503 15.469755 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.692972149923833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6227 % Double Excitation Contribution (+/-): 0.2326 % / 99.1448 % ||T1||/||T2|| : 0.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.035962 | | 2 3 | 2 1 | 20 | | -0.038240 | | 3 2 | 1 1 | 9 | | -0.035962 | | 3 2 | 2 1 | 10 | | 0.038240 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.946274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.015782 Printed all double excitations greater than 0.199376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3950 % Double Excitation Contribution (+/-): 0.2634 % / 1.3416 % ||T1||/||T2|| : 7.8297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690786 | | 3 2 | 1 1 | 9 | | 0.690786 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.042177 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.042177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025338 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441147 12.004208 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440720 11.992598 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440743 11.993224 Converged root to diff. -0.000023 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.820732310646122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7044 % Double Excitation Contribution (+/-): 0.2383 % / 99.0573 % ||T1||/||T2|| : 0.0842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.039727 | | 2 3 | 2 1 | 20 | | -0.039684 | | 3 2 | 1 1 | 9 | | -0.039727 | | 3 2 | 2 1 | 10 | | 0.039684 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.944301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.016785 Printed all double excitations greater than 0.199294 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0146198832 Total MP2 energy: -460.2272371551 Total CC2 energy: -460.2287524239 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3182413 | 8.65979 | 69845.897 | 96.86 | | ^1A1 | 2 | 0.5799605 | 15.78153 | 127286.625 | 95.93 | | ^1A1 | 3 | 0.6258809 | 17.03109 | 137364.983 | 92.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1324785 | 3.60492 | 29075.670 | 99.57 | | ^3A1 | 2 | 0.5358726 | 14.58183 | 117610.433 | 99.30 | | ^3A1 | 3 | 0.5444300 | 14.81469 | 119488.574 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1396728 | 3.80069 | 30654.627 | 94.33 | | ^1B1 | 2 | 0.4814498 | 13.10092 | 105666.014 | 93.94 | | ^1B1 | 3 | 0.5382389 | 14.64622 | 118129.773 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1224765 | 3.33275 | 26880.478 | 98.67 | | ^3B1 | 2 | 0.4689483 | 12.76073 | 102922.257 | 98.20 | | ^3B1 | 3 | 0.5213138 | 14.18567 | 114415.143 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1396728 | 3.80069 | 30654.627 | 94.33 | | ^1B2 | 2 | 0.4814498 | 13.10092 | 105666.014 | 93.94 | | ^1B2 | 3 | 0.5382389 | 14.64622 | 118129.773 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1224765 | 3.33275 | 26880.478 | 98.67 | | ^3B2 | 2 | 0.4689483 | 12.76073 | 102922.257 | 98.20 | | ^3B2 | 3 | 0.5213138 | 14.18567 | 114415.143 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5934230 | 16.14786 | 130241.304 | 96.70 | | ^1A2 | 2 | 0.5951038 | 16.19360 | 130610.196 | 96.81 | | ^1A2 | 3 | 0.6620713 | 18.01588 | 145307.856 | 96.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5733930 | 15.60282 | 125845.217 | 99.06 | | ^3A2 | 2 | 0.5971753 | 16.24997 | 131064.821 | 98.92 | | ^3A2 | 3 | 0.6347221 | 17.27167 | 139305.408 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9105110994 2 ^1A1 -459.6487918830 3 ^1A1 -459.6028715057 1 ^3A1 -460.0962739233 2 ^3A1 -459.6928798590 3 ^3A1 -459.6843224182 1 ^1B1 -460.0890796633 2 ^1B1 -459.7473026331 3 ^1B1 -459.6905135689 1 ^3B1 -460.1062759529 2 ^3B1 -459.7598041129 3 ^3B1 -459.7074386703 1 ^1B2 -460.0890796633 2 ^1B2 -459.7473026331 3 ^1B2 -459.6905135689 1 ^3B2 -460.1062759529 2 ^3B2 -459.7598041129 3 ^3B2 -459.7074386703 1 ^1A2 -459.6353293746 2 ^1A2 -459.6336485789 3 ^1A2 -459.5666811097 1 ^3A2 -459.6553594200 2 ^3A2 -459.6315771546 3 ^3A2 -459.5940302759 Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2287524239 Total CCSD energy: -460.2514464209 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3160323 | 8.59968 | 69361.064 | 92.80 | | ^1A1 | 2 | 0.5236256 | 14.24858 | 114922.530 | 50.13 | | ^1A1 | 3 | 0.5667771 | 15.42279 | 124393.189 | 81.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1346559 | 3.66417 | 29553.557 | 99.41 | | ^3A1 | 2 | 0.5335096 | 14.51753 | 117091.822 | 97.92 | | ^3A1 | 3 | 0.5406842 | 14.71277 | 118666.468 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1301373 | 3.54122 | 28561.839 | 87.54 | | ^1B1 | 2 | 0.4800384 | 13.06251 | 105356.245 | 86.31 | | ^1B1 | 3 | 0.5368472 | 14.60835 | 117824.334 | 94.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1171827 | 3.18870 | 25718.638 | 97.17 | | ^3B1 | 2 | 0.4618561 | 12.56774 | 101365.695 | 90.98 | | ^3B1 | 3 | 0.5066699 | 13.78719 | 111201.199 | 54.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1301373 | 3.54122 | 28561.839 | 87.54 | | ^1B2 | 2 | 0.4800384 | 13.06251 | 105356.245 | 86.31 | | ^1B2 | 3 | 0.5368472 | 14.60835 | 117824.334 | 94.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1171830 | 3.18871 | 25718.704 | 97.17 | | ^3B2 | 2 | 0.4618560 | 12.56774 | 101365.679 | 90.98 | | ^3B2 | 3 | 0.5066702 | 13.78720 | 111201.255 | 54.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5873177 | 15.98173 | 128901.328 | 88.09 | | ^1A2 | 2 | 0.5897135 | 16.04692 | 129427.150 | 95.07 | | ^1A2 | 3 | 0.5978132 | 16.26732 | 131204.832 | 20.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5437655 | 14.79661 | 119342.729 | 6.67 | | ^3A2 | 2 | 0.5700497 | 15.51184 | 125111.443 | 98.76 | | ^3A2 | 3 | 0.5920112 | 16.10945 | 129931.448 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9354141583 2 ^1A1 -459.7278208400 3 ^1A1 -459.6846693429 1 ^3A1 -460.1167905068 2 ^3A1 -459.7179368196 3 ^3A1 -459.7107622067 1 ^1B1 -460.1213091069 2 ^1B1 -459.7714080426 3 ^1B1 -459.7145992479 1 ^3B1 -460.1342636822 2 ^3B1 -459.7895903287 3 ^3B1 -459.7447764737 1 ^1B2 -460.1213091069 2 ^1B2 -459.7714080426 3 ^1B2 -459.7145992479 1 ^3B2 -460.1342633823 2 ^3B2 -459.7895904008 3 ^3B2 -459.7447762172 1 ^1A2 -459.6641287507 2 ^1A2 -459.6617329286 3 ^1A2 -459.6536332133 1 ^3A2 -459.7076809331 2 ^3A2 -459.6813967352 3 ^3A2 -459.6594351801 Total SCF energy: -460.0146198832 Total RSTAR energy: -460.2514464209 Total CC3 energy: -460.2614751953 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3100544 | 8.43701 | 68049.080 | 91.25 | | ^1A1 | 2 | 0.4789807 | 13.03373 | 105124.120 | 33.25 | | ^1A1 | 3 | 0.5491888 | 14.94419 | 120533.016 | 52.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1370771 | 3.73006 | 30084.954 | 99.35 | | ^3A1 | 2 | 0.5272848 | 14.34815 | 115725.635 | 95.32 | | ^3A1 | 3 | 0.5386539 | 14.65752 | 118220.876 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1222315 | 3.32609 | 26826.711 | 84.27 | | ^1B1 | 2 | 0.4672014 | 12.71320 | 102538.859 | 60.73 | | ^1B1 | 3 | 0.5006579 | 13.62359 | 109881.709 | 39.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1116314 | 3.03764 | 24500.257 | 96.38 | | ^3B1 | 2 | 0.4309161 | 11.72582 | 94575.159 | 54.89 | | ^3B1 | 3 | 0.4757275 | 12.94520 | 104410.125 | 92.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1222315 | 3.32609 | 26826.711 | 84.27 | | ^1B2 | 2 | 0.4672014 | 12.71320 | 102538.859 | 60.73 | | ^1B2 | 3 | 0.5006579 | 13.62359 | 109881.709 | 39.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1116314 | 3.03764 | 24500.257 | 96.38 | | ^3B2 | 2 | 0.4309161 | 11.72582 | 94575.159 | 54.89 | | ^3B2 | 3 | 0.4757275 | 12.94520 | 104410.125 | 92.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4902902 | 13.34147 | 107606.256 | 0.35 | | ^1A2 | 2 | 0.5866666 | 15.96401 | 128758.433 | 93.39 | | ^1A2 | 3 | 0.5876867 | 15.99177 | 128982.315 | 93.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4407429 | 11.99322 | 96731.881 | 0.70 | | ^3A2 | 2 | 0.5685030 | 15.46975 | 124771.995 | 98.39 | | ^3A2 | 3 | 0.5899998 | 16.05471 | 129489.996 | 98.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9514207697 2 ^1A1 -459.7824944584 3 ^1A1 -459.7122863599 1 ^3A1 -460.1243980593 2 ^3A1 -459.7341903987 3 ^3A1 -459.7228212459 1 ^1B1 -460.1392437040 2 ^1B1 -459.7942737748 3 ^1B1 -459.7608172886 1 ^3B1 -460.1498438095 2 ^3B1 -459.8305590611 3 ^3B1 -459.7857476582 1 ^1B2 -460.1392437040 2 ^1B2 -459.7942737748 3 ^1B2 -459.7608172886 1 ^3B2 -460.1498438095 2 ^3B2 -459.8305590611 3 ^3B2 -459.7857476568 1 ^1A2 -459.7711850135 2 ^1A2 -459.6748086037 3 ^1A2 -459.6737885209 1 ^3A2 -459.8207323106 2 ^3A2 -459.6929721499 3 ^3A2 -459.6714753583 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1462.644 402.099 Date and time (Linux) : Thu Jan 16 08:56:18 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 23 seconds Total wall time used in DALTON: 6 minutes 42 seconds Date and time (Linux) : Thu Jan 16 08:56:18 2020 Host name : nazare094.cluster