************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:37:04 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.24308290 Isotope 1 6 : 0.00000000 0.00000000 -1.65691710 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6569171044 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.146645 0.000000 1.000000 0.000000 IC 16.146645 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 31299.32 MHz ( 1.044033 cm-1) @ Nuclear repulsion energy : 16.551724137931 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00316054 0.00803329 0.02679616 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 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: 6 2 2 0 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 -20.682052 -11.340123 -1.412909 -0.805265 -0.516185 -0.248366 Huckel EWMO eigenvalues for symmetry : 2 -0.658336 -0.364764 Huckel EWMO eigenvalues for symmetry : 3 -0.658336 -0.364764 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:04 2019 Host name : nazare078.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 -112.334492379 1.80D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.000007 @ MULPOP C 0.78; O -0.78; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.399597993 1.64D+00 -6.51D-02 5 1 1 0 Virial theorem: -V/T = 2.020834 @ MULPOP C -0.19; O 0.19; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.531876526 1.61D-01 -1.32D-01 5 1 1 0 Virial theorem: -V/T = 2.009525 @ MULPOP C 0.32; O -0.32; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.535223705 8.33D-02 -3.35D-03 5 1 1 0 Virial theorem: -V/T = 2.009423 @ MULPOP C 0.40; O -0.40; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.536441338 4.19D-02 -1.22D-03 5 1 1 0 Virial theorem: -V/T = 2.009436 @ MULPOP C 0.40; O -0.40; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -112.537094065 1.78D-02 -6.53D-04 5 1 1 0 Virial theorem: -V/T = 2.009368 @ MULPOP C 0.40; O -0.40; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -112.537221504 1.92D-03 -1.27D-04 5 1 1 0 Virial theorem: -V/T = 2.009311 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 8 -112.537222820 3.76D-04 -1.32D-06 5 1 1 0 Virial theorem: -V/T = 2.009304 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 9 -112.537222845 5.73D-05 -2.57D-08 5 1 1 0 Virial theorem: -V/T = 2.009302 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 10 -112.537222846 4.96D-06 -2.09D-10 5 1 1 0 Virial theorem: -V/T = 2.009302 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 11 -112.537222846 1.55D-06 -2.70D-12 5 1 1 0 Virial theorem: -V/T = 2.009302 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 12 -112.537222846 4.88D-07 -1.99D-13 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.537222845535 4.88D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.65141403 -11.50312256 -1.29838004 -0.79389782 -0.53490975 0.26713873 0.60123169 0.62500615 1.17716027 1.31976030 1.72314744 1.85133762 2.52460739 2.95026337 3.50601268 5.84523268 2 B1 -0.50229830 0.02322521 0.65253038 1.21315697 1.42179207 3.11541964 3 B2 -0.50229830 0.02322521 0.65253038 1.21315697 1.42179207 3.11541964 4 A2 1.31976030 2.95026337 E(LUMO) : 0.02322521 au (symmetry 3) - E(HOMO) : -0.50229830 au (symmetry 3) ------------------------------------------ gap : 0.52552351 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.537222845535 @ Nuclear repulsion: 16.551724137931 @ Electronic energy: -129.088946983466 @ Final gradient norm: 0.000000488334 Date and time (Linux) : Wed Oct 9 14:37:04 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 0.9997 -0.0021 0.0222 -0.0003 -0.0105 -0.5603 2 C :s 0.0002 -0.0002 0.2958 0.9652 0.3253 0.3138 -2.3639 3 C :s 0.0011 0.0028 -0.0847 -0.1519 0.1429 0.5136 3.2949 4 C :pz 0.0004 0.0024 0.1687 -0.0165 -0.7011 0.5601 0.6785 5 C :pz 0.0006 -0.0013 -0.0548 -0.0332 0.1224 0.7868 -0.6313 6 C :dxx -0.0001 -0.0009 -0.0052 -0.0003 0.0034 0.0094 -0.1516 7 C :dyy -0.0001 -0.0009 -0.0052 -0.0003 0.0034 0.0094 -0.1516 8 C :dzz -0.0000 -0.0003 0.0182 0.0100 -0.0313 -0.0156 -0.1914 9 O :s 1.0003 0.0001 -0.0041 -0.0028 -0.0008 0.0326 -0.0305 10 O :s 0.0023 0.0007 0.8878 -0.3844 0.1256 -0.2441 -0.1972 11 O :s -0.0011 -0.0008 -0.0209 -0.0635 0.0721 -0.7446 0.0311 12 O :pz -0.0016 -0.0004 -0.0895 -0.3635 0.6104 0.5486 0.0414 13 O :pz 0.0018 0.0008 0.0087 0.0195 0.0127 0.4350 0.0594 14 O :dxx -0.0005 0.0001 -0.0025 -0.0012 0.0015 0.0116 -0.0073 15 O :dyy -0.0005 0.0001 -0.0025 -0.0012 0.0015 0.0116 -0.0073 16 O :dzz -0.0006 -0.0002 0.0051 0.0114 -0.0122 0.0109 -0.0089 Orbital 8 9 10 11 12 13 14 1 C :s -0.3098 -0.0685 -0.0000 0.0213 0.2200 0.1983 -0.0000 2 C :s -1.3443 -0.2358 -0.0000 -0.1647 0.8012 2.6625 -0.0000 3 C :s 1.9908 -0.1116 0.0000 0.2903 -2.0861 0.2188 0.0000 4 C :pz -1.3042 -0.3646 -0.0000 0.3483 -0.2794 0.0386 -0.0000 5 C :pz 1.9169 0.0152 0.0000 0.0362 -1.1201 0.1270 0.0000 6 C :dxx -0.0805 0.0888 -0.4989 0.2834 0.2798 -0.7546 -0.0368 7 C :dyy -0.0805 0.0888 0.4989 0.2834 0.2798 -0.7546 0.0368 8 C :dzz -0.0181 -0.2920 -0.0000 -0.2248 -0.5771 -0.7451 -0.0000 9 O :s 0.0503 0.1662 0.0000 0.4172 -0.6144 0.1294 -0.0000 10 O :s 0.1236 0.8697 0.0000 1.7656 -2.2636 0.5897 -0.0000 11 O :s -0.9209 -0.7403 -0.0000 -2.4048 4.4020 -0.8505 0.0000 12 O :pz -0.4305 1.0288 -0.0000 -0.9394 -0.1856 -0.2664 0.0000 13 O :pz 0.4510 -1.6997 0.0000 1.2674 -0.9360 0.2323 -0.0000 14 O :dxx 0.0286 0.0598 -0.0203 0.0781 -0.0868 0.0401 0.4999 15 O :dyy 0.0286 0.0598 0.0203 0.0781 -0.0868 0.0401 -0.4999 16 O :dzz -0.0262 0.0347 0.0000 0.1290 -0.2178 -0.0346 -0.0000 Orbital 15 1 C :s 0.0397 2 C :s 0.4507 3 C :s -0.4657 4 C :pz -0.6535 5 C :pz -0.2024 6 C :dxx -0.0536 7 C :dyy -0.0536 8 C :dzz -0.5578 9 O :s -0.2805 10 O :s -1.0474 11 O :s 1.9219 12 O :pz 0.0316 13 O :pz -0.8186 14 O :dxx -0.3247 15 O :dyy -0.3247 16 O :dzz 0.6186 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3365 -0.7769 1.5475 -0.0184 0.1227 0.0455 2 C :px -0.0191 -0.2272 -1.7984 -0.1922 -0.3403 0.1124 3 C :dxz -0.0421 0.0114 0.0427 0.4044 -0.9227 0.3450 4 O :px -0.8218 0.4421 0.0595 -1.2832 -0.6018 0.0992 5 O :px -0.0490 0.1236 0.0938 1.4761 1.0654 -0.2350 6 O :dxz 0.0200 0.0075 -0.0159 -0.0263 0.1361 1.0132 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3365 -0.7769 1.5475 -0.0184 0.1227 0.0455 2 C :py -0.0191 -0.2272 -1.7984 -0.1922 -0.3403 0.1124 3 C :dyz -0.0421 0.0114 0.0427 0.4044 -0.9227 0.3450 4 O :py -0.8218 0.4421 0.0595 -1.2832 -0.6018 0.0992 5 O :py -0.0490 0.1236 0.0938 1.4761 1.0654 -0.2350 6 O :dyz 0.0200 0.0075 -0.0159 -0.0263 0.1361 1.0132 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9978 -0.0737 2 O :dxy -0.0407 0.9997 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:04 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.9069782971673561 Iter. 1: Coupled cluster CC2 energy : -112.8989212214692373 Iter. 2: Coupled cluster CC2 energy : -112.9333060754133555 Iter. 3: Coupled cluster CC2 energy : -112.9688001777725646 Iter. 4: Coupled cluster CC2 energy : -112.9655823861971840 Iter. 5: Coupled cluster CC2 energy : -112.9649188148550536 Iter. 6: Coupled cluster CC2 energy : -112.9655370255595273 Iter. 7: Coupled cluster CC2 energy : -112.9655621044080505 Iter. 8: Coupled cluster CC2 energy : -112.9655073353324610 Iter. 9: Coupled cluster CC2 energy : -112.9655134513205610 Iter. 10: Coupled cluster CC2 energy : -112.9655156496605031 Iter. 11: Coupled cluster CC2 energy : -112.9655181708246801 Iter. 12: Coupled cluster CC2 energy : -112.9655188525860581 Iter. 13: Coupled cluster CC2 energy : -112.9655193919426210 Iter. 14: Coupled cluster CC2 energy : -112.9655194284793538 Iter. 15: Coupled cluster CC2 energy : -112.9655194755312095 Iter. 16: Coupled cluster CC2 energy : -112.9655194831796905 CC2 energy converged to within 0.10D-07 is -112.965519483180 Final 2-norm of the CC vector function: 8.35205958D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5372228455 Total MP2 energy: -112.9069782972 Total CC2 energy: -112.9655194832 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183236733 5.9408893568 2 0.2600602356 7.0765989893 3 0.5077406729 13.8163265291 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.747195809863001 @@ 1 2 -112.705459247554401 @@ 1 3 -112.457778810288275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8415 % Double Excitation Contribution : 7.1585 % ||T1||/||T2|| : 3.6013 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 | 56 | | 0.675743 | | 3 3 | 1 1 | 61 | | -0.675743 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056829 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.056829 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135055 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.055062 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135055 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.055062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192709 Printed all double excitations greater than 0.053511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3607 % Double Excitation Contribution : 12.6393 % ||T1||/||T2|| : 2.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.288059 | | 2 2 | 1 1 | 56 | | 0.614606 | | 3 3 | 1 1 | 61 | | 0.614606 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135955 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.226614 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.135955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.186934 Printed all double excitations greater than 0.071104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3173 % Double Excitation Contribution : 8.6827 % ||T1||/||T2|| : 3.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.207849 | | 1 1 | 1 5 | 45 | | 0.882802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.093399 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.124541 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.124541 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.061824 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.103347 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.061824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191120 Printed all double excitations greater than 0.058933 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513520550 4.1184989189 2 0.1811458406 4.9292290658 3 0.3775126424 10.2726415567 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.814167428205337 @@ 1 2 -112.784373642609623 @@ 1 3 -112.588006840771854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0776 % Double Excitation Contribution (+/-): 1.3201 % / 0.6022 % ||T1||/||T2|| : 7.1427 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 | 56 | | 0.691960 | | 3 3 | 1 1 | 61 | | 0.691960 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.093044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6872 % Double Excitation Contribution (+/-): 0.3846 % / 1.9282 % ||T1||/||T2|| : 6.4990 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 | 56 | | 0.692673 | | 3 3 | 1 1 | 61 | | -0.692673 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.108406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3804 % Double Excitation Contribution (+/-): 0.5390 % / 1.0806 % ||T1||/||T2|| : 7.7938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.958369 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.041178 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.051660 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.041178 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025453 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2222871032 6.0487397709 2 0.4316687872 11.7463052190 3 0.4570784651 12.4377377287 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.743232379950882 @@ 2 2 -112.533850696015449 @@ 2 3 -112.508441018052423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9673 % Double Excitation Contribution : 7.0327 % ||T1||/||T2|| : 3.6358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.133812 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112728 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.086390 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061521 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.054904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192839 Printed all double excitations greater than 0.053038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4733 % Double Excitation Contribution : 8.5267 % ||T1||/||T2|| : 3.2753 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 | 26 | | 0.825995 | | 2 1 | 1 4 | 16 | | -0.454582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.129921 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.098245 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.124696 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.094292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2899 % Double Excitation Contribution : 9.7101 % ||T1||/||T2|| : 3.0493 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 | 26 | | 0.723223 | | 2 1 | 1 4 | 16 | | 0.584162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.068045 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075437 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.093323 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.086111 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149144 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.129017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190042 Printed all double excitations greater than 0.062322 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734943409 4.7210211672 2 0.3473635873 9.4522440351 3 0.4038684793 10.9898203598 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.792025142326210 @@ 2 2 -112.618155895860937 @@ 2 3 -112.561651003907286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4018 % Double Excitation Contribution (+/-): 0.4723 % / 1.1260 % ||T1||/||T2|| : 7.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.040640 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041334 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053733 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.027093 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.026834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7597 % Double Excitation Contribution (+/-): 0.8227 % / 2.4177 % ||T1||/||T2|| : 5.4645 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 | 26 | | 0.283389 | | 2 1 | 1 4 | 16 | | 0.919397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048359 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.070073 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.067258 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.086392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2342 % Double Excitation Contribution (+/-): 0.4268 % / 1.3390 % ||T1||/||T2|| : 7.4588 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 | 26 | | 0.956637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.060843 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.046294 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.053377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2222871032 6.0487397709 2 0.4316687872 11.7463052190 3 0.4570784651 12.4377377287 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.743232379950868 @@ 3 2 -112.533850696015449 @@ 3 3 -112.508441018052423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9673 % Double Excitation Contribution : 7.0327 % ||T1||/||T2|| : 3.6358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112728 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.133812 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.054904 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.086390 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.061521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192839 Printed all double excitations greater than 0.053038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4733 % Double Excitation Contribution : 8.5267 % ||T1||/||T2|| : 3.2753 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 | 28 | | 0.825995 | | 3 1 | 1 4 | 16 | | -0.454582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.098245 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.094292 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.124696 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.129921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2899 % Double Excitation Contribution : 9.7101 % ||T1||/||T2|| : 3.0493 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 | 28 | | 0.723223 | | 3 1 | 1 4 | 16 | | 0.584162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075437 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.086111 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.068045 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.129017 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149144 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.093323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190042 Printed all double excitations greater than 0.062322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734943409 4.7210211672 2 0.3473635873 9.4522440351 3 0.4038684793 10.9898203598 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.792025142326210 @@ 3 2 -112.618155895860937 @@ 3 3 -112.561651003907272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4018 % Double Excitation Contribution (+/-): 0.4723 % / 1.1260 % ||T1||/||T2|| : 7.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053733 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.040640 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.027093 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.026834 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7597 % Double Excitation Contribution (+/-): 0.8227 % / 2.4177 % ||T1||/||T2|| : 5.4645 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 | 28 | | 0.283389 | | 3 1 | 1 4 | 16 | | 0.919397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048359 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.086392 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.070073 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.067258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2342 % Double Excitation Contribution (+/-): 0.4268 % / 1.3390 % ||T1||/||T2|| : 7.4588 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 | 28 | | 0.956637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.053377 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.060843 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.046294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026576 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.2060428650 5.6067115635 2 0.2183268939 5.9409769939 3 0.7657527523 20.8371923521 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.759476618168677 @@ 4 2 -112.747192589257594 @@ 4 3 -112.199766730899242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1161 % Double Excitation Contribution : 8.8839 % ||T1||/||T2|| : 3.2026 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 | 16 | | 0.669399 | | 3 2 | 1 1 | 11 | | -0.669351 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.119945 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.119946 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.119954 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190910 Printed all double excitations greater than 0.059612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3335 % Double Excitation Contribution : 10.6665 % ||T1||/||T2|| : 2.8940 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 | 16 | | 0.662847 | | 3 2 | 1 1 | 11 | | 0.662860 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137140 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127825 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127820 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.137138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189033 Printed all double excitations greater than 0.065319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1067 % Double Excitation Contribution : 15.8933 % ||T1||/||T2|| : 2.3004 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 | 17 | | 0.634985 | | 3 2 | 2 1 | 12 | | 0.634993 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.162013 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.161021 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.161020 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.162012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.183419 Printed all double excitations greater than 0.079733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.1811466504 4.9292511022 2 0.2022780381 5.5042654133 3 0.7675970738 20.8873788935 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.784372832787085 @@ 4 2 -112.763241445029792 @@ 4 3 -112.197922409383253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6872 % Double Excitation Contribution (+/-): 0.3845 % / 1.9283 % ||T1||/||T2|| : 6.4990 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 | 16 | | 0.692671 | | 3 2 | 1 1 | 11 | | 0.692675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056602 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051806 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051802 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1227 % Double Excitation Contribution (+/-): 0.4182 % / 2.4591 % ||T1||/||T2|| : 5.8099 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 | 16 | | 0.691107 | | 3 2 | 1 1 | 11 | | -0.691106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.066411 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.056744 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056741 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6748 % Double Excitation Contribution (+/-): 1.2693 % / 4.0559 % ||T1||/||T2|| : 4.2165 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 | 17 | | 0.675736 | | 3 2 | 2 1 | 12 | | 0.675187 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.058589 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.082017 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.081520 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.058640 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.081593 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.082087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046153 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9655194831796905 Iter. 1: Coupled cluster CCSD energy : -112.8366677232956903 Iter. 2: Coupled cluster CCSD energy : -112.8829435314050187 Iter. 3: Coupled cluster CCSD energy : -112.8962977495386752 Iter. 4: Coupled cluster CCSD energy : -112.8961092309925220 Iter. 5: Coupled cluster CCSD energy : -112.8950605030923384 Iter. 6: Coupled cluster CCSD energy : -112.8945583696997801 Iter. 7: Coupled cluster CCSD energy : -112.8943280342016493 Iter. 8: Coupled cluster CCSD energy : -112.8942889698201384 Iter. 9: Coupled cluster CCSD energy : -112.8942758134702871 Iter. 10: Coupled cluster CCSD energy : -112.8942819870164271 Iter. 11: Coupled cluster CCSD energy : -112.8942779702507551 Iter. 12: Coupled cluster CCSD energy : -112.8942773471563612 Iter. 13: Coupled cluster CCSD energy : -112.8942772208518051 Iter. 14: Coupled cluster CCSD energy : -112.8942771939768335 Iter. 15: Coupled cluster CCSD energy : -112.8942771616530081 Iter. 16: Coupled cluster CCSD energy : -112.8942771694906781 CCSD energy converged to within 0.10D-07 is -112.894277169491 Final 2-norm of the CC vector function: 7.43555767D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5372228455 Total RSTAR energy: -112.9655194832 Total CCSD energy: -112.8942771695 +--------------------------------------------+ ! 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: 3902 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 0.1575451632 4.2870219659 2 0.2788822402 7.5887717876 3 0.5305242002 14.4362978435 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.736732006304933 @@ 1 2 -112.615394929282957 @@ 1 3 -112.363752969322491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5620 % Double Excitation Contribution : 8.4380 % ||T1||/||T2|| : 3.2941 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 | 56 | | 0.671502 | | 3 3 | 1 1 | 61 | | -0.671502 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.156090 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.156090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191376 Printed all double excitations greater than 0.058097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7955 % Double Excitation Contribution : 9.2045 % ||T1||/||T2|| : 3.1407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.433598 | | 2 2 | 1 1 | 56 | | 0.582225 | | 3 3 | 1 1 | 61 | | 0.582225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.134281 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.130886 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.134281 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.093872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4775 % Double Excitation Contribution : 44.5225 % ||T1||/||T2|| : 1.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.239817 | | 1 1 | 1 5 | 45 | | 0.615479 | | 2 2 | 1 1 | 56 | | -0.208890 | | 3 3 | 1 1 | 61 | | -0.208890 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.154711 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.342041 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.154711 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.342041 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.142753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9088 Printed all single excitations greater than 0.148966 Printed all double excitations greater than 0.133450 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.1023078436 2.7839380410 2 0.1320927958 3.5944278183 3 0.3527574230 9.5990177712 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.791969325849635 @@ 1 2 -112.762184373676348 @@ 1 3 -112.541519746452707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4578 % Double Excitation Contribution (+/-): 0.8427 % / 0.6995 % ||T1||/||T2|| : 7.9901 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 | 56 | | 0.693178 | | 3 3 | 1 1 | 61 | | 0.693178 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.028902 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.029908 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028902 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.029908 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9135 % Double Excitation Contribution (+/-): 0.2269 % / 1.8596 % ||T1||/||T2|| : 6.8503 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 | 56 | | 0.693951 | | 3 3 | 1 1 | 61 | | -0.693951 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030923 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030923 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.102971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4954 % Double Excitation Contribution (+/-): 0.2635 % / 1.2411 % ||T1||/||T2|| : 8.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.956014 | | 1 1 | 3 5 | 47 | | -0.231592 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027046 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.044769 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027046 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.044769 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.028686 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024532 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.1943178850 5.2876586268 2 0.3781208966 10.2891929943 3 0.4112346874 11.1902650789 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.699959284518542 @@ 2 2 -112.516156272923268 @@ 2 3 -112.483042482106129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3593 % Double Excitation Contribution : 6.6407 % ||T1||/||T2|| : 3.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.954663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096579 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.068850 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.089980 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.109161 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6120 % Double Excitation Contribution : 16.3880 % ||T1||/||T2|| : 2.2588 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 | 26 | | 0.833734 | | 2 1 | 1 4 | 16 | | -0.327411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.141994 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.163393 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.089162 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.210729 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.109730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.182879 Printed all double excitations greater than 0.080964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1045 % Double Excitation Contribution : 38.8955 % ||T1||/||T2|| : 1.2534 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 | 26 | | 0.495111 | | 2 1 | 1 4 | 16 | | 0.579162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.176192 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.381693 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.169855 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.164458 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.287782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.156339 Printed all double excitations greater than 0.124732 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429589942 3.8901121175 2 0.3209308629 8.7329730140 3 0.3476831391 9.4609394810 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.751318175288461 @@ 2 2 -112.573346306633582 @@ 2 3 -112.546594030404236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.2373 % / 1.2609 % ||T1||/||T2|| : 8.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027667 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043460 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.026501 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.048995 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.028135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0257 % Double Excitation Contribution (+/-): 0.4037 % / 4.5706 % ||T1||/||T2|| : 4.3707 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 | 26 | | 0.482722 | | 2 1 | 1 4 | 16 | | 0.816674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.060343 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.047520 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.049124 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.102014 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.081592 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.107533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0598 % Double Excitation Contribution (+/-): 0.3328 % / 3.6074 % ||T1||/||T2|| : 4.9375 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 | 26 | | 0.884315 | | 2 1 | 1 4 | 16 | | -0.353943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063572 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.077384 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.050599 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.052804 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.055713 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.077955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039700 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.1943178850 5.2876586268 2 0.3781208966 10.2891929943 3 0.4112346874 11.1902650789 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.699959284518542 @@ 3 2 -112.516156272923268 @@ 3 3 -112.483042482106129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3593 % Double Excitation Contribution : 6.6407 % ||T1||/||T2|| : 3.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.954663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.068850 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096579 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060852 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.089980 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.109161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6120 % Double Excitation Contribution : 16.3880 % ||T1||/||T2|| : 2.2588 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 | 28 | | 0.833734 | | 3 1 | 1 4 | 16 | | -0.327411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.141994 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.089162 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.210729 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.163393 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.109730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.182879 Printed all double excitations greater than 0.080964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1045 % Double Excitation Contribution : 38.8955 % ||T1||/||T2|| : 1.2534 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 | 28 | | 0.495111 | | 3 1 | 1 4 | 16 | | 0.579162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.176192 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.169855 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.381693 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.287782 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.164458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.156339 Printed all double excitations greater than 0.124732 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429589942 3.8901121175 2 0.3209308629 8.7329730140 3 0.3476831391 9.4609394810 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.751318175288461 @@ 3 2 -112.573346306633582 @@ 3 3 -112.546594030404236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.2373 % / 1.2609 % ||T1||/||T2|| : 8.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043460 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.026501 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.048995 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027667 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.028135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0257 % Double Excitation Contribution (+/-): 0.4037 % / 4.5706 % ||T1||/||T2|| : 4.3707 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 | 28 | | 0.482722 | | 3 1 | 1 4 | 16 | | 0.816674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.060343 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.102014 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.047520 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.049124 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.107533 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.081592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0598 % Double Excitation Contribution (+/-): 0.3328 % / 3.6074 % ||T1||/||T2|| : 4.9375 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 | 28 | | 0.884315 | | 3 1 | 1 4 | 16 | | -0.353943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063572 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.050599 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.052804 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.077384 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.077955 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.055713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039700 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.1546838898 4.2091627574 2 0.1575445750 4.2870059613 3 0.5133832864 13.9698698545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.739593279655679 @@ 4 2 -112.736732594462026 @@ 4 3 -112.380893883042873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3831 % Double Excitation Contribution : 9.6169 % ||T1||/||T2|| : 3.0657 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 | 16 | | 0.667147 | | 3 2 | 1 1 | 11 | | -0.667147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.129767 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.129767 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129767 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.129767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190140 Printed all double excitations greater than 0.062022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1209 % Double Excitation Contribution : 12.8791 % ||T1||/||T2|| : 2.6009 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 | 16 | | 0.655015 | | 3 2 | 1 1 | 11 | | 0.655015 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.158745 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.145768 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.145768 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.158745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186677 Printed all double excitations greater than 0.071775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5851 % Double Excitation Contribution : 99.4149 % ||T1||/||T2|| : 0.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.072704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.925301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.015298 Printed all double excitations greater than 0.199414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.1320992921 3.5946045911 2 0.1470614648 4.0017460224 3 0.4665023950 12.6941759059 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.762177877395018 @@ 4 2 -112.747215704643082 @@ 4 3 -112.427774774465263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9138 % Double Excitation Contribution (+/-): 0.2268 % / 1.8594 % ||T1||/||T2|| : 6.8509 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 | 16 | | 0.693944 | | 3 2 | 1 1 | 11 | | 0.693958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057768 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.030928 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.045189 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.045187 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.030925 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0948 % Double Excitation Contribution (+/-): 0.2104 % / 2.6948 % ||T1||/||T2|| : 5.7811 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 | 16 | | 0.691570 | | 3 2 | 1 1 | 11 | | -0.691536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.073589 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.053752 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053755 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.073594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2778 % Double Excitation Contribution (+/-): 7.0185 % / 92.7037 % ||T1||/||T2|| : 0.0528 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 | 16 | | 0.036874 | | 3 2 | 1 1 | 11 | | -0.036876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.250835 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.884637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.010541 Printed all double excitations greater than 0.199722 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.8942771694906781 Iter. 1: Coupled cluster CC3 energy : -112.9454937119045894 Iter. 2: Coupled cluster CC3 energy : -112.9371947632282343 Iter. 3: Coupled cluster CC3 energy : -112.9413790643588271 Iter. 4: Coupled cluster CC3 energy : -112.9429385010660951 Iter. 5: Coupled cluster CC3 energy : -112.9428647588765813 Iter. 6: Coupled cluster CC3 energy : -112.9429789235619239 Iter. 7: Coupled cluster CC3 energy : -112.9429811920166884 Iter. 8: Coupled cluster CC3 energy : -112.9429907336879779 Iter. 9: Coupled cluster CC3 energy : -112.9429892777579028 Iter. 10: Coupled cluster CC3 energy : -112.9429899126356531 Iter. 11: Coupled cluster CC3 energy : -112.9429897791763295 Iter. 12: Coupled cluster CC3 energy : -112.9429900990341622 Iter. 13: Coupled cluster CC3 energy : -112.9429901748736285 Iter. 14: Coupled cluster CC3 energy : -112.9429902030944532 Iter. 15: Coupled cluster CC3 energy : -112.9429902068798413 CC3 energy converged to within 0.10D-07 is -112.942990206880 Final 2-norm of the CC vector function: 3.80050144D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5372228455 Total RSTAR energy: -112.8942771695 Total CC3 energy: -112.9429902069 +--------------------------------------------+ ! 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: 3902 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= 0.530524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757293682 4.7818393543 2 0.2952722906 8.0347677447 3 0.3913212326 10.6483924093 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.767260838707060 @@ 1 2 -112.647717916328659 @@ 1 3 -112.551668974296419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0514 % Double Excitation Contribution : 13.9486 % ||T1||/||T2|| : 2.4838 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 | 56 | | 0.650768 | | 3 3 | 1 1 | 61 | | -0.650768 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.215581 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.215581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.185528 Printed all double excitations greater than 0.074696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0446 % Double Excitation Contribution : 37.9554 % ||T1||/||T2|| : 1.2785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.460197 | | 2 2 | 1 1 | 56 | | 0.425244 | | 3 3 | 1 1 | 61 | | 0.425244 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.269284 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.400119 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.269284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.157537 Printed all double excitations greater than 0.123216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3377 % Double Excitation Contribution : 76.6623 % ||T1||/||T2|| : 0.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.428370 | | 2 2 | 2 1 | 57 | | 0.127664 | | 3 3 | 2 1 | 62 | | 0.127664 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.650245 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.393235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8908 Printed all single excitations greater than 0.096618 Printed all double excitations greater than 0.175114 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= 0.391321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177463 4.829006 2 0.285654 7.773052 3 0.431624 11.745088 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= 0.431624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176998 4.816365 2 0.287112 7.812728 3 0.424370 11.547690 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= 0.424370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177089 4.818838 2 0.286806 7.804393 3 0.425826 11.587306 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= 0.425826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177070 4.818323 2 0.286866 7.806014 3 0.425537 11.579444 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= 0.425537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177071 4.818358 2 0.286854 7.805682 3 0.425596 11.581047 Converged root to diff. -0.000059 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.517394547975726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0257 % Double Excitation Contribution : 12.9743 % ||T1||/||T2|| : 2.5899 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 | 56 | | 0.654563 | | 3 3 | 1 1 | 61 | | -0.654563 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.205492 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.205492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.186575 Printed all double excitations greater than 0.072040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3324 % Double Excitation Contribution : 26.6676 % ||T1||/||T2|| : 1.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.450243 | | 2 2 | 1 1 | 56 | | 0.493269 | | 3 3 | 1 1 | 61 | | 0.493269 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.233603 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.292898 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.233603 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.150043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.171269 Printed all double excitations greater than 0.103281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2557 % Double Excitation Contribution : 77.7443 % ||T1||/||T2|| : 0.5350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | -0.439048 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.319016 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.732642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9118 Printed all single excitations greater than 0.094352 Printed all double excitations greater than 0.176345 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= 0.286854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178536 4.858208 2 0.283673 7.719123 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= 0.283673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178567 4.859054 2 0.283640 7.718231 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.659350430178179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9639 % Double Excitation Contribution : 12.0361 % ||T1||/||T2|| : 2.7034 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 | 56 | | 0.658192 | | 3 3 | 1 1 | 61 | | -0.658192 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.195456 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.195456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187578 Printed all double excitations greater than 0.069386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2533 % Double Excitation Contribution : 20.7467 % ||T1||/||T2|| : 1.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.441395 | | 2 2 | 1 1 | 56 | | 0.527070 | | 3 3 | 1 1 | 61 | | 0.527070 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.207609 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.229276 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.207609 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.156388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.178049 Printed all double excitations greater than 0.091097 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179500 4.884436 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179497 4.884366 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 -112.763493057569903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4838 % Double Excitation Contribution : 11.5162 % ||T1||/||T2|| : 2.7719 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 | 56 | | 0.660195 | | 3 3 | 1 1 | 61 | | -0.660195 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.189729 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.189729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188132 Printed all double excitations greater than 0.067871 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.352757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1312392063 3.5712004648 2 0.1576296565 4.2893211465 3 0.3486388452 9.4869455676 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.811751000625279 @@ 1 2 -112.785360550359314 @@ 1 3 -112.594351361668402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3274 % Double Excitation Contribution (+/-): 1.8889 % / 0.7837 % ||T1||/||T2|| : 6.0346 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 | 56 | | 0.689025 | | 3 3 | 1 1 | 61 | | 0.689025 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3154 % Double Excitation Contribution (+/-): 0.2258 % / 3.4588 % ||T1||/||T2|| : 5.1127 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 | 56 | | 0.688216 | | 3 3 | 1 1 | 61 | | -0.688216 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.155081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.3177 % / 1.6508 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.955355 | | 1 1 | 3 5 | 47 | | -0.211819 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.029085 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052542 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.029085 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052542 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.035389 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.035389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 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= 0.348639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131211 3.570438 2 0.157633 4.289422 3 0.348683 9.488142 Converged root to diff. -0.000044 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.594307403489807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3380 % Double Excitation Contribution (+/-): 1.8785 % / 0.7834 % ||T1||/||T2|| : 6.0470 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 | 56 | | 0.689063 | | 3 3 | 1 1 | 61 | | 0.689063 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3283 % Double Excitation Contribution (+/-): 0.2257 % / 3.4460 % ||T1||/||T2|| : 5.1220 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 | 56 | | 0.688264 | | 3 3 | 1 1 | 61 | | -0.688264 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.154721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0323 % Double Excitation Contribution (+/-): 0.3174 % / 1.6502 % ||T1||/||T2|| : 7.0584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.955362 | | 1 1 | 3 5 | 47 | | -0.211837 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.029072 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052520 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.029072 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052520 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.035387 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.035387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028055 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= 0.157633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130158 3.541783 2 0.157775 4.293275 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= 0.157775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130160 3.541822 2 0.157776 4.293305 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.785214143663637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7049 % Double Excitation Contribution (+/-): 1.5115 % / 0.7836 % ||T1||/||T2|| : 6.5246 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 | 56 | | 0.690428 | | 3 3 | 1 1 | 61 | | 0.690428 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.031608 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.031608 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.101751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7991 % Double Excitation Contribution (+/-): 0.2254 % / 2.9754 % ||T1||/||T2|| : 5.4992 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 | 56 | | 0.690036 | | 3 3 | 1 1 | 61 | | -0.690036 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.140171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035782 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130062 3.539164 Converged root to diff. 0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.812928309226947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7424 % Double Excitation Contribution (+/-): 1.4744 % / 0.7833 % ||T1||/||T2|| : 6.5798 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 | 56 | | 0.690569 | | 3 3 | 1 1 | 61 | | 0.690569 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.031594 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.031594 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.100101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030051 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.411235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016147447 5.4862162798 2 0.3487520557 9.4900261821 3 0.4017330260 10.9317117203 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.741375462202370 @@ 2 2 -112.594238151165499 @@ 2 3 -112.541257180881303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3195 % Double Excitation Contribution : 9.6805 % ||T1||/||T2|| : 3.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.136368 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103398 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099761 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.132090 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190073 Printed all double excitations greater than 0.062227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6362 % Double Excitation Contribution : 68.3638 % ||T1||/||T2|| : 0.6803 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 | 26 | | -0.179756 | | 2 1 | 1 4 | 16 | | 0.523084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.180102 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.583147 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.283805 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.383606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.112492 Printed all double excitations greater than 0.165365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0778 % Double Excitation Contribution : 20.9222 % ||T1||/||T2|| : 1.9441 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 | 26 | | 0.867962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.192866 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097508 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.210279 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.134984 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.177851 Printed all double excitations greater than 0.091482 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= 0.401733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201685 5.488135 2 0.349217 9.502676 3 0.401814 10.933914 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.541176258565088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3710 % Double Excitation Contribution : 9.6290 % ||T1||/||T2|| : 3.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.135963 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102975 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099715 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.131479 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.071476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7991 % Double Excitation Contribution : 68.2009 % ||T1||/||T2|| : 0.6828 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 | 26 | | -0.182107 | | 2 1 | 1 4 | 16 | | 0.523801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.181416 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.581882 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.282126 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.383728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.112781 Printed all double excitations greater than 0.165168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1793 % Double Excitation Contribution : 20.8207 % ||T1||/||T2|| : 1.9501 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 | 26 | | 0.868459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.192526 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097233 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.208508 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.134540 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.177965 Printed all double excitations greater than 0.091260 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= 0.349217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202084 5.498989 2 0.351645 9.568760 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= 0.351645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202066 5.498487 2 0.351540 9.565877 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= 0.351540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202067 5.498515 2 0.351545 9.566028 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.591445142490869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6197 % Double Excitation Contribution : 9.3803 % ||T1||/||T2|| : 3.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.943171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.133892 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100892 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099488 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.128560 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6016 % Double Excitation Contribution : 67.3984 % ||T1||/||T2|| : 0.6955 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 | 26 | | -0.194322 | | 2 1 | 1 4 | 16 | | 0.526907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.187865 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.575808 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.273715 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.384125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.114196 Printed all double excitations greater than 0.164193 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203222 5.529947 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203212 5.529678 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.739778291398721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1889 % Double Excitation Contribution : 8.8111 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.946099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.128782 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095911 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.098851 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121861 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.061329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059367 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.347683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483311313 4.0362954048 2 0.3025815923 8.2336639619 3 0.3505166463 9.5380431334 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.794659075553909 @@ 2 2 -112.640408614616263 @@ 2 3 -112.592473560619709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6293 % Double Excitation Contribution (+/-): 0.3969 % / 1.9739 % ||T1||/||T2|| : 6.4172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.202150 | | 2 1 | 1 5 | 21 | | 0.957002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.044916 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.065811 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.058289 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.044554 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9586 % Double Excitation Contribution (+/-): 3.5743 % / 19.4671 % ||T1||/||T2|| : 1.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.804361 | | 2 1 | 1 5 | 21 | | -0.286860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.097870 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.174416 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.237613 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.152554 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.287275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.175452 Printed all double excitations greater than 0.096003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1995 % Double Excitation Contribution (+/-): 4.9894 % / 30.8111 % ||T1||/||T2|| : 1.3391 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 | 26 | | 0.661066 | | 2 1 | 1 4 | 16 | | 0.414475 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.361642 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.193599 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.127683 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.331588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.160249 Printed all double excitations greater than 0.119667 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= 0.350517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148303 4.035538 2 0.302488 8.231105 3 0.350420 9.535401 Converged root to diff. 0.000097 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.592570665377863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6272 % Double Excitation Contribution (+/-): 0.3972 % / 1.9756 % ||T1||/||T2|| : 6.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.202255 | | 2 1 | 1 5 | 21 | | 0.956969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.044948 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.065841 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.058345 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.044581 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9140 % Double Excitation Contribution (+/-): 3.5886 % / 19.4974 % ||T1||/||T2|| : 1.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.803971 | | 2 1 | 1 5 | 21 | | -0.287402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.097986 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.174815 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.237995 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.152529 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.287471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.175401 Printed all double excitations greater than 0.096096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9590 % Double Excitation Contribution (+/-): 5.0172 % / 31.0239 % ||T1||/||T2|| : 1.3321 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 | 26 | | 0.657962 | | 2 1 | 1 4 | 16 | | 0.416684 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.363260 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.194143 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.127838 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.332529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.159949 Printed all double excitations greater than 0.120068 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= 0.302488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148837 4.050057 2 0.304051 8.273659 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= 0.304051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148824 4.049706 2 0.304004 8.272363 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.638986454740561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6675 % Double Excitation Contribution (+/-): 0.3908 % / 1.9417 % ||T1||/||T2|| : 6.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.200396 | | 2 1 | 1 5 | 21 | | 0.957534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.044283 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.065059 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.057528 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.044211 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6305 % Double Excitation Contribution (+/-): 3.3408 % / 19.0287 % ||T1||/||T2|| : 1.8629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.810239 | | 2 1 | 1 5 | 21 | | -0.278510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.096392 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.167857 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.231942 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.152622 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.284409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.176216 Printed all double excitations greater than 0.094593 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150402 4.092645 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150393 4.092405 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.792597090061989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7814 % Double Excitation Contribution (+/-): 0.3727 % / 1.8458 % ||T1||/||T2|| : 6.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042392 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.062870 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.055185 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.043049 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029790 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.411235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016147447 5.4862162798 2 0.3487520557 9.4900261821 3 0.4017330260 10.9317117203 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.741375462202370 @@ 3 2 -112.594238151165499 @@ 3 3 -112.541257180881303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3195 % Double Excitation Contribution : 9.6805 % ||T1||/||T2|| : 3.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103398 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.136368 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072129 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099761 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.132090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190073 Printed all double excitations greater than 0.062227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6362 % Double Excitation Contribution : 68.3638 % ||T1||/||T2|| : 0.6803 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 | 28 | | -0.179756 | | 3 1 | 1 4 | 16 | | 0.523084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.180102 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.283805 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.583147 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.383606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.112492 Printed all double excitations greater than 0.165365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0778 % Double Excitation Contribution : 20.9222 % ||T1||/||T2|| : 1.9441 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 | 28 | | 0.867962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097508 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.192866 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202964 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.134984 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.210279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.177851 Printed all double excitations greater than 0.091482 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= 0.401733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201685 5.488135 2 0.349217 9.502676 3 0.401814 10.933914 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.541176258565088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3710 % Double Excitation Contribution : 9.6290 % ||T1||/||T2|| : 3.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102975 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.135963 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.071476 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099715 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.131479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7991 % Double Excitation Contribution : 68.2009 % ||T1||/||T2|| : 0.6828 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 | 28 | | -0.182107 | | 3 1 | 1 4 | 16 | | 0.523801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.181416 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.282126 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.581882 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.383728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.112781 Printed all double excitations greater than 0.165168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1793 % Double Excitation Contribution : 20.8207 % ||T1||/||T2|| : 1.9501 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 | 28 | | 0.868459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097233 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.192526 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202210 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.134540 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.208508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.177965 Printed all double excitations greater than 0.091260 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= 0.349217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202084 5.498989 2 0.351645 9.568760 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= 0.351645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202066 5.498487 2 0.351540 9.565877 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= 0.351540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202067 5.498515 2 0.351545 9.566028 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.591445142490869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6197 % Double Excitation Contribution : 9.3803 % ||T1||/||T2|| : 3.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.943171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100892 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.133892 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068346 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099488 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.128560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6016 % Double Excitation Contribution : 67.3984 % ||T1||/||T2|| : 0.6955 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 | 28 | | -0.194322 | | 3 1 | 1 4 | 16 | | 0.526907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.187865 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.273715 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.575808 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.384125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.114196 Printed all double excitations greater than 0.164193 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203222 5.529947 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203212 5.529678 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.739778291398721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1889 % Double Excitation Contribution : 8.8111 % ||T1||/||T2|| : 3.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.946099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095911 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.128782 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061329 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.098851 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059367 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.347683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483311313 4.0362954048 2 0.3025815923 8.2336639619 3 0.3505166463 9.5380431334 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.794659075553909 @@ 3 2 -112.640408614616248 @@ 3 3 -112.592473560619709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6293 % Double Excitation Contribution (+/-): 0.3969 % / 1.9739 % ||T1||/||T2|| : 6.4172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.202150 | | 3 1 | 1 5 | 21 | | 0.957002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.065811 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.058289 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046319 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.044916 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.044554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9586 % Double Excitation Contribution (+/-): 3.5743 % / 19.4671 % ||T1||/||T2|| : 1.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.804361 | | 3 1 | 1 5 | 21 | | -0.286860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.097870 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.237613 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.174416 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.287275 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.152554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.175452 Printed all double excitations greater than 0.096003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1995 % Double Excitation Contribution (+/-): 4.9894 % / 30.8111 % ||T1||/||T2|| : 1.3391 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 | 28 | | 0.661066 | | 3 1 | 1 4 | 16 | | 0.414475 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.361642 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.193599 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.331588 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.127683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.160249 Printed all double excitations greater than 0.119667 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= 0.350517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148303 4.035538 2 0.302488 8.231105 3 0.350420 9.535401 Converged root to diff. 0.000097 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.592570665377863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6272 % Double Excitation Contribution (+/-): 0.3972 % / 1.9756 % ||T1||/||T2|| : 6.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.202255 | | 3 1 | 1 5 | 21 | | 0.956969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.065841 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.058345 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046350 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.044948 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.044581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9140 % Double Excitation Contribution (+/-): 3.5886 % / 19.4974 % ||T1||/||T2|| : 1.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.803971 | | 3 1 | 1 5 | 21 | | -0.287402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.097986 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.237995 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.174815 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.287471 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.152529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.175401 Printed all double excitations greater than 0.096096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9590 % Double Excitation Contribution (+/-): 5.0172 % / 31.0239 % ||T1||/||T2|| : 1.3321 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 | 28 | | 0.657962 | | 3 1 | 1 4 | 16 | | 0.416684 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.363260 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.194143 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.332529 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.127838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.159949 Printed all double excitations greater than 0.120068 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= 0.302488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148837 4.050057 2 0.304051 8.273659 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= 0.304051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148824 4.049706 2 0.304004 8.272363 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.638986454740561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6675 % Double Excitation Contribution (+/-): 0.3908 % / 1.9417 % ||T1||/||T2|| : 6.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.200396 | | 3 1 | 1 5 | 21 | | 0.957534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.065059 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.057528 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045730 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.044283 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.044211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6305 % Double Excitation Contribution (+/-): 3.3408 % / 19.0287 % ||T1||/||T2|| : 1.8629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.810239 | | 3 1 | 1 5 | 21 | | -0.278510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.096392 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.231942 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.167857 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.284409 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.152622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.176216 Printed all double excitations greater than 0.094593 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150402 4.092645 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150393 4.092405 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.792597090061989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7814 % Double Excitation Contribution (+/-): 0.3727 % / 1.8458 % ||T1||/||T2|| : 6.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.062870 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.055185 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043852 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042392 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.043049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029790 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.513383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745724175 4.7503571248 2 0.1759650202 4.7882517733 3 0.4355524851 11.8519860146 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.768417789387627 @@ 4 2 -112.767025186636886 @@ 4 3 -112.507437721820580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8165 % Double Excitation Contribution : 18.1835 % ||T1||/||T2|| : 2.1212 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 | 16 | | 0.634530 | | 3 2 | 1 1 | 11 | | -0.634530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.190429 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.190429 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.190429 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.190429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.180905 Printed all double excitations greater than 0.085284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8180 % Double Excitation Contribution : 21.1820 % ||T1||/||T2|| : 1.9290 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 | 16 | | 0.622838 | | 3 2 | 1 1 | 11 | | 0.622838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.210640 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.198030 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.198030 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.210640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.177559 Printed all double excitations greater than 0.092048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6852 % Double Excitation Contribution : 99.3148 % ||T1||/||T2|| : 0.0831 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 | 16 | | 0.042679 | | 3 2 | 1 1 | 11 | | 0.042679 | | 4 1 | 1 5 | 9 | | -0.054517 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.940390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.016556 Printed all double excitations greater than 0.199314 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= 0.435552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175169 4.766585 2 0.176956 4.815222 3 0.440003 11.973080 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= 0.440003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175133 4.765623 2 0.176903 4.813776 3 0.439763 11.966554 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= 0.439763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175137 4.765727 2 0.176907 4.813895 3 0.439776 11.966907 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.503214442625676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9579 % Double Excitation Contribution : 17.0421 % ||T1||/||T2|| : 2.2063 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 | 16 | | 0.639017 | | 3 2 | 1 1 | 11 | | -0.639017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.183170 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.183170 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.183170 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.183170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182162 Printed all double excitations greater than 0.082564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8685 % Double Excitation Contribution : 20.1315 % ||T1||/||T2|| : 1.9918 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 | 16 | | 0.627053 | | 3 2 | 1 1 | 11 | | 0.627053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.204585 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.191767 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.191767 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.204585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.178738 Printed all double excitations greater than 0.089736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6309 % Double Excitation Contribution : 99.3691 % ||T1||/||T2|| : 0.0797 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 | 16 | | 0.038811 | | 3 2 | 1 1 | 11 | | 0.038811 | | 4 1 | 1 5 | 9 | | -0.055524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.942074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.015886 Printed all double excitations greater than 0.199368 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= 0.176907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176844 4.812163 2 0.179515 4.884846 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= 0.179515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176821 4.811531 2 0.179487 4.884098 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.763502906588357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5280 % Double Excitation Contribution : 14.4720 % ||T1||/||T2|| : 2.4310 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 | 16 | | 0.649014 | | 3 2 | 1 1 | 11 | | -0.649014 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.165857 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.165857 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.165857 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.165857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.184963 Printed all double excitations greater than 0.076084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3387 % Double Excitation Contribution : 17.6613 % ||T1||/||T2|| : 2.1592 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 | 16 | | 0.636859 | | 3 2 | 1 1 | 11 | | 0.636859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.189575 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.176489 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.176489 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.189575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.181481 Printed all double excitations greater than 0.084051 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176850 4.812328 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.766140386076955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5393 % Double Excitation Contribution : 14.4607 % ||T1||/||T2|| : 2.4321 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 | 16 | | 0.649055 | | 3 2 | 1 1 | 11 | | -0.649055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.165794 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.165794 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.165794 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.165794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.184975 Printed all double excitations greater than 0.076055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.466502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577080875 4.2914553611 2 0.1682023740 4.5770194236 3 0.3877669298 10.5516749098 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.785282119412329 @@ 4 2 -112.774787832891093 @@ 4 3 -112.555223277112390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution (+/-): 0.2251 % / 3.9151 % ||T1||/||T2|| : 4.8118 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 | 16 | | 0.686495 | | 3 2 | 1 1 | 11 | | 0.686496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.093273 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.074872 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.074871 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.093273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7507 % Double Excitation Contribution (+/-): 0.2246 % / 5.0247 % ||T1||/||T2|| : 4.2485 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 | 16 | | 0.682992 | | 3 2 | 1 1 | 11 | | -0.682992 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.106983 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.082424 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.082424 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.106983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8034 % Double Excitation Contribution (+/-): 6.2300 % / 92.9666 % ||T1||/||T2|| : 0.0900 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 | 16 | | 0.063068 | | 3 2 | 1 1 | 11 | | -0.063068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.237446 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.905834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.017927 Printed all double excitations greater than 0.199195 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= 0.387767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157636 4.289507 2 0.168716 4.590989 3 0.392146 10.670838 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= 0.392146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157636 4.289481 2 0.168686 4.590174 3 0.391915 10.664540 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= 0.391915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157633 4.289404 2 0.168683 4.590110 3 0.391927 10.664875 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.551063242116541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1785 % Double Excitation Contribution (+/-): 0.2259 % / 3.5956 % ||T1||/||T2|| : 5.0168 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 | 16 | | 0.687698 | | 3 2 | 1 1 | 11 | | 0.687698 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.088682 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.070413 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.070413 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.088682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0902 % Double Excitation Contribution (+/-): 0.2235 % / 4.6864 % ||T1||/||T2|| : 4.4008 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 | 16 | | 0.684285 | | 3 2 | 1 1 | 11 | | -0.684285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.102845 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.078168 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.078168 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.102845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7397 % Double Excitation Contribution (+/-): 6.3214 % / 92.9389 % ||T1||/||T2|| : 0.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.060511 | | 3 2 | 1 1 | 11 | | -0.060511 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.239282 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.905585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.017201 Printed all double excitations greater than 0.199259 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= 0.168683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157761 4.292905 2 0.169992 4.625709 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= 0.169992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157772 4.293193 2 0.170001 4.625957 Converged root to diff. -0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.772989418491264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7781 % Double Excitation Contribution (+/-): 0.2255 % / 2.9964 % ||T1||/||T2|| : 5.4807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689957 | | 3 2 | 1 1 | 11 | | 0.689957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.079341 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061506 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061506 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7562 % Double Excitation Contribution (+/-): 0.2199 % / 4.0238 % ||T1||/||T2|| : 4.7502 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 | 16 | | 0.686818 | | 3 2 | 1 1 | 11 | | -0.686818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.094093 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.069499 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069499 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.094093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041201 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157778 4.293364 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.785211967626566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7981 % Double Excitation Contribution (+/-): 0.2252 % / 2.9767 % ||T1||/||T2|| : 5.4984 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 | 16 | | 0.690033 | | 3 2 | 1 1 | 11 | | 0.690033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.079034 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061186 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061186 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035787 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5372228455 Total MP2 energy: -112.9069782972 Total CC2 energy: -112.9655194832 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2183237 | 5.94089 | 47916.507 | 92.84 | | ^1A1 | 2 | 0.2600602 | 7.07660 | 57076.624 | 87.36 | | ^1A1 | 3 | 0.5077407 | 13.81633 | 111436.196 | 91.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1513521 | 4.11850 | 33217.936 | 98.08 | | ^3A1 | 2 | 0.1811458 | 4.92923 | 39756.916 | 97.69 | | ^3A1 | 3 | 0.3775126 | 10.27264 | 82854.447 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2222871 | 6.04874 | 48786.380 | 92.97 | | ^1B1 | 2 | 0.4316688 | 11.74631 | 94740.347 | 91.47 | | ^1B1 | 3 | 0.4570785 | 12.43774 | 100317.127 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1734943 | 4.72102 | 38077.606 | 98.40 | | ^3B1 | 2 | 0.3473636 | 9.45224 | 76237.495 | 96.76 | | ^3B1 | 3 | 0.4038685 | 10.98982 | 88638.885 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2222871 | 6.04874 | 48786.380 | 92.97 | | ^1B2 | 2 | 0.4316688 | 11.74631 | 94740.347 | 91.47 | | ^1B2 | 3 | 0.4570785 | 12.43774 | 100317.127 | 90.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1734943 | 4.72102 | 38077.606 | 98.40 | | ^3B2 | 2 | 0.3473636 | 9.45224 | 76237.495 | 96.76 | | ^3B2 | 3 | 0.4038685 | 10.98982 | 88638.885 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2060429 | 5.60671 | 45221.181 | 91.12 | | ^1A2 | 2 | 0.2183269 | 5.94098 | 47917.214 | 89.33 | | ^1A2 | 3 | 0.7657528 | 20.83719 | 168063.301 | 84.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1811467 | 4.92925 | 39757.094 | 97.69 | | ^3A2 | 2 | 0.2022780 | 5.50427 | 44394.897 | 97.12 | | ^3A2 | 3 | 0.7675971 | 20.88738 | 168468.083 | 94.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7471958099 2 ^1A1 -112.7054592476 3 ^1A1 -112.4577788103 1 ^3A1 -112.8141674282 2 ^3A1 -112.7843736426 3 ^3A1 -112.5880068408 1 ^1B1 -112.7432323800 2 ^1B1 -112.5338506960 3 ^1B1 -112.5084410181 1 ^3B1 -112.7920251423 2 ^3B1 -112.6181558959 3 ^3B1 -112.5616510039 1 ^1B2 -112.7432323800 2 ^1B2 -112.5338506960 3 ^1B2 -112.5084410181 1 ^3B2 -112.7920251423 2 ^3B2 -112.6181558959 3 ^3B2 -112.5616510039 1 ^1A2 -112.7594766182 2 ^1A2 -112.7471925893 3 ^1A2 -112.1997667309 1 ^3A2 -112.7843728328 2 ^3A2 -112.7632414450 3 ^3A2 -112.1979224094 Total SCF energy: -112.5372228455 Total RSTAR energy: -112.9655194832 Total CCSD energy: -112.8942771695 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1575452 | 4.28702 | 34577.166 | 91.56 | | ^1A1 | 2 | 0.2788822 | 7.58877 | 61207.576 | 90.80 | | ^1A1 | 3 | 0.5305242 | 14.43630 | 116436.602 | 55.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1023078 | 2.78394 | 22453.976 | 98.46 | | ^3A1 | 2 | 0.1320928 | 3.59443 | 28991.017 | 97.91 | | ^3A1 | 3 | 0.3527574 | 9.59902 | 77421.305 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1943179 | 5.28766 | 42647.846 | 93.36 | | ^1B1 | 2 | 0.3781209 | 10.28919 | 82987.944 | 83.61 | | ^1B1 | 3 | 0.4112347 | 11.19027 | 90255.581 | 61.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1429590 | 3.89011 | 31375.872 | 98.50 | | ^3B1 | 2 | 0.3209309 | 8.73297 | 70436.182 | 95.03 | | ^3B1 | 3 | 0.3476831 | 9.46094 | 76307.628 | 96.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1943179 | 5.28766 | 42647.846 | 93.36 | | ^1B2 | 2 | 0.3781209 | 10.28919 | 82987.944 | 83.61 | | ^1B2 | 3 | 0.4112347 | 11.19027 | 90255.581 | 61.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1429590 | 3.89011 | 31375.872 | 98.50 | | ^3B2 | 2 | 0.3209309 | 8.73297 | 70436.182 | 95.03 | | ^3B2 | 3 | 0.3476831 | 9.46094 | 76307.628 | 96.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1546839 | 4.20916 | 33949.189 | 90.38 | | ^1A2 | 2 | 0.1575446 | 4.28701 | 34577.037 | 87.12 | | ^1A2 | 3 | 0.5133833 | 13.96987 | 112674.607 | 0.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1320993 | 3.59460 | 28992.443 | 97.91 | | ^3A2 | 2 | 0.1470615 | 4.00175 | 32276.260 | 97.09 | | ^3A2 | 3 | 0.4665024 | 12.69418 | 102385.440 | 0.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7367320063 2 ^1A1 -112.6153949293 3 ^1A1 -112.3637529693 1 ^3A1 -112.7919693258 2 ^3A1 -112.7621843737 3 ^3A1 -112.5415197465 1 ^1B1 -112.6999592845 2 ^1B1 -112.5161562729 3 ^1B1 -112.4830424821 1 ^3B1 -112.7513181753 2 ^3B1 -112.5733463066 3 ^3B1 -112.5465940304 1 ^1B2 -112.6999592845 2 ^1B2 -112.5161562729 3 ^1B2 -112.4830424821 1 ^3B2 -112.7513181753 2 ^3B2 -112.5733463066 3 ^3B2 -112.5465940304 1 ^1A2 -112.7395932797 2 ^1A2 -112.7367325945 3 ^1A2 -112.3808938830 1 ^3A2 -112.7621778774 2 ^3A2 -112.7472157046 3 ^3A2 -112.4277747745 Total SCF energy: -112.5372228455 Total RSTAR energy: -112.8942771695 Total CC3 energy: -112.9429902069 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1794971 | 4.88437 | 39395.070 | 88.48 | | ^1A1 | 2 | 0.2836398 | 7.71823 | 62251.735 | 79.25 | | ^1A1 | 3 | 0.4255957 | 11.58105 | 93407.449 | 22.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1300619 | 3.53916 | 28545.287 | 97.74 | | ^3A1 | 2 | 0.1577761 | 4.29331 | 34627.843 | 96.80 | | ^3A1 | 3 | 0.3486828 | 9.48814 | 76527.029 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2032119 | 5.52968 | 44599.860 | 91.19 | | ^1B1 | 2 | 0.3515451 | 9.56603 | 77155.223 | 32.60 | | ^1B1 | 3 | 0.4018139 | 10.93391 | 88187.967 | 79.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1503931 | 4.09240 | 33007.474 | 97.78 | | ^3B1 | 2 | 0.3040038 | 8.27236 | 66721.111 | 77.63 | | ^3B1 | 3 | 0.3504195 | 9.53540 | 76908.199 | 63.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2032119 | 5.52968 | 44599.860 | 91.19 | | ^1B2 | 2 | 0.3515451 | 9.56603 | 77155.223 | 32.60 | | ^1B2 | 3 | 0.4018139 | 10.93391 | 88187.967 | 79.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1503931 | 4.09240 | 33007.474 | 97.78 | | ^3B2 | 2 | 0.3040038 | 8.27236 | 66721.111 | 77.63 | | ^3B2 | 3 | 0.3504195 | 9.53540 | 76908.199 | 63.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1768498 | 4.81233 | 38814.049 | 85.54 | | ^1A2 | 2 | 0.1794873 | 4.88410 | 39392.909 | 82.34 | | ^1A2 | 3 | 0.4397758 | 11.96691 | 96519.623 | 0.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1577782 | 4.29336 | 34628.321 | 96.80 | | ^3A2 | 2 | 0.1700008 | 4.62596 | 37310.860 | 95.76 | | ^3A2 | 3 | 0.3919270 | 10.66488 | 86018.025 | 0.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7634930576 2 ^1A1 -112.6593504302 3 ^1A1 -112.5173945480 1 ^3A1 -112.8129283092 2 ^3A1 -112.7852141437 3 ^3A1 -112.5943074035 1 ^1B1 -112.7397782914 2 ^1B1 -112.5914451425 3 ^1B1 -112.5411762586 1 ^3B1 -112.7925970901 2 ^3B1 -112.6389864547 3 ^3B1 -112.5925706654 1 ^1B2 -112.7397782914 2 ^1B2 -112.5914451425 3 ^1B2 -112.5411762586 1 ^3B2 -112.7925970901 2 ^3B2 -112.6389864547 3 ^3B2 -112.5925706654 1 ^1A2 -112.7661403861 2 ^1A2 -112.7635029066 3 ^1A2 -112.5032144426 1 ^3A2 -112.7852119676 2 ^3A2 -112.7729894185 3 ^3A2 -112.5510632421 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2180.157 290.832 Date and time (Linux) : Wed Oct 9 14:41:54 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 36 minutes 20 seconds Total wall time used in DALTON: 4 minutes 51 seconds Date and time (Linux) : Wed Oct 9 14:41:54 2019 Host name : nazare078.cluster